*HEADER    TRANSFERASE                             20-JAN-17   5UKE              
*TITLE     NMR STRUCTURE OF MONOMERIC HUMAN IRAK-M DEATH DOMAIN R56D, Y61E MUTANT
*COMPND    MOL_ID: 1;                                                            
*COMPND   2 MOLECULE: INTERLEUKIN-1 RECEPTOR-ASSOCIATED KINASE 3;                
*COMPND   3 CHAIN: A;                                                            
*COMPND   4 FRAGMENT: DEATH DOMAIN (UNP RESIDUES 1-119);                         
*COMPND   5 SYNONYM: IRAK-3,IL-1 RECEPTOR-ASSOCIATED KINASE M,IRAK-M;            
*COMPND   6 EC: 2.7.11.1;                                                        
*COMPND   7 ENGINEERED: YES;                                                     
*COMPND   8 MUTATION: YES                                                        
*SOURCE    MOL_ID: 1;                                                            
*SOURCE   2 ORGANISM_SCIENTIFIC: HOMO SAPIENS;                                   
*SOURCE   3 ORGANISM_COMMON: HUMAN;                                              
*SOURCE   4 ORGANISM_TAXID: 9606;                                                
*SOURCE   5 GENE: IRAK3;                                                         
*SOURCE   6 EXPRESSION_SYSTEM: ESCHERICHIA COLI;                                 
*SOURCE   7 EXPRESSION_SYSTEM_TAXID: 562;                                        
*SOURCE   8 EXPRESSION_SYSTEM_CELL: BL21(DE3) GOLD;                              
*SOURCE   9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID;                              
*SOURCE  10 EXPRESSION_SYSTEM_PLASMID: PMAL-C2X                                  
*KEYWDS    IRAK-M, DEATH DOMAIN, INNATE IMMUNITY, ASTHMA, TRANSFERASE            
*EXPDTA    SOLUTION NMR                                                          
*NUMMDL    20                                                                    
*AUTHOR    J.KWON,L.K.NICHOLSON                                                  
*REVDAT   1   24-JAN-18 5UKE    0                                                
# Restraints file 1: xplor_run.log
		       Xplor-NIH version 2.42 
 
 C.D. Schwieters, J.J.  Kuszewski,       Progr. NMR Spectr. 48, 47-62 (2006). 
 N. Tjandra, and G.M. Clore              J. Magn. Res., 160, 66-74 (2003). 
 http://nmr.cit.nih.gov/xplor-nih        based on X-PLOR 3.851 by A.T. Brunger 

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[stdin](1): execfile('./ponderosax.py')
ponderosax.py(1): xplor.requireVersion("2.26")
ponderosax.py(2): xplor.parseArguments() # check for typos on the command-line
ponderosax.py(3): quick = False
ponderosax.py(5): command = xplor.command
ponderosax.py(6): import protocol
ponderosax.py(7): protocol.initRandomSeed(45238)
random seed initialized to  45238
ponderosax.py(8): protocol.parameters['protein']="protein_eef.par"
ponderosax.py(9): protocol.topology['protein']  ="protein_eef.top"
ponderosax.py(10): protocol.initTopology('protein')
 X-PLOR>rtf @TOPPAR:protein_eef.top end 
 ASSFIL: file /usr2/xplor-nih-2.42/toppar/protein_eef.top opened.
 RTFRDR>remark   file topallhdg.pro  version 5.3  date 23-Sept-02 
 RTFRDR>remark      for file parallhdg.pro version 5.3 date 13-Feb-02 or later 
 RTFRDR>remark   Geometric energy function parameters for distance geometry and 
 RTFRDR>remark      simulated annealing. 
 RTFRDR>remark   Author: Michael Nilges, EMBL Heidelberg; Institut Pasteur, Paris 
 RTFRDR>remark   This file contains modifications from M. Williams, UCL London 
 RTFRDR>remark   renamed from topallhdg5.4.pro.new, 09-May-13 
 RTFRDR>remark   last modification: all partial charges and grouping are modified based on CHARMM19, 
 RTFRDR>remark                      net neutral charges are applied to ARG, ASP, LYS and GLU. 
 RTFRDR>remark                      according to Larzaridis's EEF1 paper(1999). 
 RTFRDR>remark   2014-09-30 modified by Tian. Reassign partial charges&grouping according to top_all22_prot_eef1.1.inp 
 RTFRDR> 
 RTFRDR>set echo off message off end 
 %RTFIO-warning: undefined masses in residue CYSP
 %RTFIO-ERR: there are undefined masses.
 %RTFIO-warning: undefined masses in residue DMPC
 %RTFIO-ERR: there are undefined masses.
ponderosax.py(11): protocol.initParams('protein')
ponderosax.py(13): import psfGen
ponderosax.py(16): """
ponderosax.py(18): psfGen.seqToPSF(seq, seqType='protein', startResid=1, \
ponderosax.py(19):                 disulfide_bonds=[], singleChar=True)
ponderosax.py(22): protocol.genExtendedStructure()
ponderosax.py(28): from potList import PotList
ponderosax.py(29): potList = PotList()
ponderosax.py(30): crossTerms=PotList('cross terms') # can add some pot terms which are not
ponderosax.py(33): from simulationTools import MultRamp, StaticRamp
ponderosax.py(34): rampedParams=[]
ponderosax.py(35): highTempParams=[]
ponderosax.py(37): import os
ponderosax.py(39): iNumOfRdcOrientations = 0
ponderosax.py(40): if os.path.exists("rdc_ponderosa.cfg"):
ponderosax.py(97): from noePotTools import create_NOEPot
ponderosax.py(98): if os.path.exists('noe.tbl'):
ponderosax.py(99):     noe = create_NOEPot('noe', 'noe.tbl')
ponderosax.py(100):     noe.setPotType("soft")
ponderosax.py(101):     potList.append(noe)
ponderosax.py(102):     rampedParams.append(MultRamp(2.0,30.0, "noe.setScale( VALUE )"))
ponderosax.py(105): from xplorPot import XplorPot
ponderosax.py(106): if os.path.exists("aco.tbl"):
ponderosax.py(107):     protocol.initDihedrals("aco.tbl")
  read 184 dihedral restraints.
ponderosax.py(108):     potList.append( XplorPot('CDIH') )
ponderosax.py(109):     rampedParams.append( StaticRamp("potList['CDIH'].setScale(200)") )
ponderosax.py(111): if os.path.exists("hbond.tbl"):
ponderosax.py(112):     hbond = create_NOEPot('hbond','hbond.tbl')
ponderosax.py(113):     hbond.setPotType("soft")
ponderosax.py(114):     potList.append(hbond)
ponderosax.py(115):     rampedParams.append(StaticRamp("potList['hbond'].setScale(30)"))
ponderosax.py(116): if os.path.exists("hbda.tbl"):
ponderosax.py(117):     protocol.initHBDA("hbda.tbl")
HBDA: Allocating space for       8
number of constraints 
Setting force const for class BACK     to  500.000
ponderosax.py(118):     potList.append( XplorPot('HBDA') )
ponderosax.py(122): from torsionDBPotTools import create_TorsionDBPot
ponderosax.py(123): torsionDBPot = create_TorsionDBPot('tDB')
Number of TorsionInterpolPot1D terms: 21
Number of TorsionInterpolPot2D terms: 16
Number of TorsionInterpolPot3D terms: 29
ponderosax.py(124): potList.append( torsionDBPot )
ponderosax.py(125): rampedParams.append( MultRamp(.002,2,"torsionDBPot.setScale(VALUE)") )
ponderosax.py(128): from xplorPot import XplorPot
ponderosax.py(129): for term in ('BOND', 'ANGL', 'IMPR'):
ponderosax.py(130):     potList.append( XplorPot(term) )
ponderosax.py(131):     pass
ponderosax.py(129): for term in ('BOND', 'ANGL', 'IMPR'):
ponderosax.py(130):     potList.append( XplorPot(term) )
ponderosax.py(131):     pass
ponderosax.py(129): for term in ('BOND', 'ANGL', 'IMPR'):
ponderosax.py(130):     potList.append( XplorPot(term) )
ponderosax.py(131):     pass
ponderosax.py(129): for term in ('BOND', 'ANGL', 'IMPR'):
ponderosax.py(133): potList['ANGL'].setThreshold(5.0)   # default is 2.0
ponderosax.py(134): potList['IMPR'].setThreshold(5.0)   # default is 2.0
ponderosax.py(136): rampedParams.append(MultRamp(0.4, 1.0, "potList['ANGL'].setScale(VALUE)"))
ponderosax.py(137): rampedParams.append(MultRamp(0.1, 1.0, "potList['IMPR'].setScale(VALUE)"))
ponderosax.py(140): from eefxPotTools import create_EEFxPot, param_LK
ponderosax.py(141): eefxpot=create_EEFxPot("eefxpot","not name H*",paramSet=param_LK)
ponderosax.py(142): eefxpot.setVerbose(False)
ponderosax.py(143): potList.append(eefxpot)
ponderosax.py(144): rampedParams.append(MultRamp(0.1,1.0,"eefxpot.setScale(VALUE)"))
ponderosax.py(145): rampedParams.append(StaticRamp("potList['VDW'].setScale(0)"))
ponderosax.py(147): potList.append( XplorPot("VDW") )
ponderosax.py(148): highTempParams.append(StaticRamp("""protocol.initNBond(cutnb=100,rcon=0.04,
ponderosax.py(150):                                                      repel=1.2,onlyCA=True)"""))
ponderosax.py(151): highTempParams.append(StaticRamp("potList['VDW'].setScale(1)"))
ponderosax.py(152): highTempParams.append(StaticRamp("eefxpot.setScale(0)"))
ponderosax.py(167): if os.path.exists("turn_gyration_on.txt"):
ponderosax.py(174): if os.path.exists("saxs_ponderosa.tbl"):
ponderosax.py(205): protocol.massSetup()
ponderosax.py(209): from ivm import IVM
ponderosax.py(210): dyn = IVM()
ponderosax.py(214): protocol.cartesianTopology(dyn)
ponderosax.py(215): protocol.initMinimize(dyn,
ponderosax.py(216):                       potList=[XplorPot(name)
ponderosax.py(217):                                for name in ('BOND','ANGL','IMPR')],
ponderosax.py(217):                                for name in ('BOND','ANGL','IMPR')],
ponderosax.py(217):                                for name in ('BOND','ANGL','IMPR')],
ponderosax.py(217):                                for name in ('BOND','ANGL','IMPR')],
ponderosax.py(218):                       numSteps=1000)
ponderosax.py(219): dyn.run()
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=    34.0048051       grad=     0.0309979      ANGL=    32.9981084 |
|       BOND=     0.1092669       IMPR=     0.8974299                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     10 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    34.0023867       grad=     0.0257346      ANGL=    32.9975204 |
|       BOND=     0.1083145       IMPR=     0.8965517                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     20 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9999389       grad=     0.0228721      ANGL=    32.9946120 |
|       BOND=     0.1077925       IMPR=     0.8975344                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     30 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9971920       grad=     0.0240201      ANGL=    32.9908082 |
|       BOND=     0.1077902       IMPR=     0.8985937                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     40 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9943738       grad=     0.0255952      ANGL=    32.9874307 |
|       BOND=     0.1077635       IMPR=     0.8991796                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9918690       grad=     0.0201509      ANGL=    32.9843907 |
|       BOND=     0.1077688       IMPR=     0.8997095                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     60 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9895510       grad=     0.0193914      ANGL=    32.9814384 |
|       BOND=     0.1072414       IMPR=     0.9008712                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     70 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9871267       grad=     0.0203640      ANGL=    32.9800448 |
|       BOND=     0.1067556       IMPR=     0.9003262                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     80 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9849583       grad=     0.0224199      ANGL=    32.9789417 |
|       BOND=     0.1055079       IMPR=     0.9005087                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     90 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9829996       grad=     0.0195648      ANGL=    32.9772606 |
|       BOND=     0.1060254       IMPR=     0.8997136                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    100 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9808715       grad=     0.0201016      ANGL=    32.9772979 |
|       BOND=     0.1052737       IMPR=     0.8983000                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    110 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9787139       grad=     0.0201813      ANGL=    32.9761381 |
|       BOND=     0.1047024       IMPR=     0.8978734                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    120 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9765086       grad=     0.0203927      ANGL=    32.9740638 |
|       BOND=     0.1044862       IMPR=     0.8979587                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    130 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9739358       grad=     0.0239437      ANGL=    32.9729922 |
|       BOND=     0.1035621       IMPR=     0.8973815                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    140 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9713107       grad=     0.0219681      ANGL=    32.9708150 |
|       BOND=     0.1026747       IMPR=     0.8978210                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    150 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9686795       grad=     0.0241875      ANGL=    32.9696279 |
|       BOND=     0.1017509       IMPR=     0.8973007                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    160 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9665430       grad=     0.0199945      ANGL=    32.9687423 |
|       BOND=     0.1009332       IMPR=     0.8968676                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    170 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9646900       grad=     0.0212618      ANGL=    32.9675927 |
|       BOND=     0.1008887       IMPR=     0.8962086                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    180 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9628955       grad=     0.0176186      ANGL=    32.9669081 |
|       BOND=     0.1003640       IMPR=     0.8956234                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    190 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9611357       grad=     0.0203607      ANGL=    32.9640038 |
|       BOND=     0.1000285       IMPR=     0.8971034                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    200 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9593852       grad=     0.0208035      ANGL=    32.9617367 |
|       BOND=     0.0998908       IMPR=     0.8977577                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    210 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9577632       grad=     0.0178731      ANGL=    32.9613387 |
|       BOND=     0.0998518       IMPR=     0.8965727                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    220 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9562244       grad=     0.0165993      ANGL=    32.9608556 |
|       BOND=     0.0990563       IMPR=     0.8963125                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    230 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9547499       grad=     0.0173204      ANGL=    32.9599673 |
|       BOND=     0.0995978       IMPR=     0.8951848                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    240 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9534305       grad=     0.0182590      ANGL=    32.9583179 |
|       BOND=     0.0991902       IMPR=     0.8959224                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    250 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9523232       grad=     0.0160424      ANGL=    32.9567537 |
|       BOND=     0.0992558       IMPR=     0.8963137                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    260 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9513078       grad=     0.0137632      ANGL=    32.9554902 |
|       BOND=     0.0988435       IMPR=     0.8969741                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    270 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9505091       grad=     0.0157001      ANGL=    32.9551071 |
|       BOND=     0.0987007       IMPR=     0.8967012                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    280 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9497878       grad=     0.0135716      ANGL=    32.9541116 |
|       BOND=     0.0989532       IMPR=     0.8967230                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    290 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9491442       grad=     0.0103262      ANGL=    32.9540232 |
|       BOND=     0.0989661       IMPR=     0.8961549                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    300 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9485428       grad=     0.0118516      ANGL=    32.9534937 |
|       BOND=     0.0987010       IMPR=     0.8963481                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    310 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9480063       grad=     0.0104579      ANGL=    32.9529565 |
|       BOND=     0.0986713       IMPR=     0.8963784                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    320 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9475685       grad=     0.0107699      ANGL=    32.9522014 |
|       BOND=     0.0986319       IMPR=     0.8967352                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    330 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9472180       grad=     0.0094503      ANGL=    32.9519350 |
|       BOND=     0.0986628       IMPR=     0.8966202                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    340 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9469305       grad=     0.0077975      ANGL=    32.9519398 |
|       BOND=     0.0983840       IMPR=     0.8966067                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    350 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9466602       grad=     0.0069914      ANGL=    32.9516757 |
|       BOND=     0.0984342       IMPR=     0.8965502                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    360 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9464388       grad=     0.0066389      ANGL=    32.9514127 |
|       BOND=     0.0984776       IMPR=     0.8965485                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    370 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9462656       grad=     0.0064149      ANGL=    32.9510635 |
|       BOND=     0.0985865       IMPR=     0.8966156                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    380 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9461421       grad=     0.0051359      ANGL=    32.9510064 |
|       BOND=     0.0985297       IMPR=     0.8966060                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    390 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9460343       grad=     0.0047874      ANGL=    32.9513042 |
|       BOND=     0.0984162       IMPR=     0.8963139                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    400 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9459349       grad=     0.0044383      ANGL=    32.9512107 |
|       BOND=     0.0984455       IMPR=     0.8962787                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    410 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9458321       grad=     0.0044752      ANGL=    32.9510902 |
|       BOND=     0.0984830       IMPR=     0.8962590                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    420 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9457306       grad=     0.0044230      ANGL=    32.9509206 |
|       BOND=     0.0984747       IMPR=     0.8963353                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    430 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9456566       grad=     0.0037899      ANGL=    32.9508857 |
|       BOND=     0.0984919       IMPR=     0.8962790                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    440 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9455894       grad=     0.0038100      ANGL=    32.9507461 |
|       BOND=     0.0986203       IMPR=     0.8962230                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    450 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9455270       grad=     0.0029946      ANGL=    32.9508005 |
|       BOND=     0.0985453       IMPR=     0.8961812                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    460 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9454848       grad=     0.0025751      ANGL=    32.9507285 |
|       BOND=     0.0986006       IMPR=     0.8961557                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    470 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9454544       grad=     0.0026809      ANGL=    32.9506838 |
|       BOND=     0.0985446       IMPR=     0.8962259                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    480 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9454272       grad=     0.0029702      ANGL=    32.9505644 |
|       BOND=     0.0985044       IMPR=     0.8963584                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    490 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9454008       grad=     0.0021906      ANGL=    32.9506902 |
|       BOND=     0.0985417       IMPR=     0.8961688                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    500 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9453792       grad=     0.0020098      ANGL=    32.9505567 |
|       BOND=     0.0985805       IMPR=     0.8962420                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    510 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9453473       grad=     0.0028656      ANGL=    32.9501551 |
|       BOND=     0.0986012       IMPR=     0.8965911                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    520 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9453212       grad=     0.0022388      ANGL=    32.9504661 |
|       BOND=     0.0986540       IMPR=     0.8962011                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    530 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9452979       grad=     0.0024976      ANGL=    32.9503935 |
|       BOND=     0.0986334       IMPR=     0.8962709                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    540 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9452715       grad=     0.0023519      ANGL=    32.9502306 |
|       BOND=     0.0986433       IMPR=     0.8963976                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    550 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9452475       grad=     0.0018832      ANGL=    32.9502219 |
|       BOND=     0.0986749       IMPR=     0.8963506                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    560 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9452286       grad=     0.0020507      ANGL=    32.9501885 |
|       BOND=     0.0986432       IMPR=     0.8963970                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    570 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9452124       grad=     0.0019507      ANGL=    32.9502036 |
|       BOND=     0.0986594       IMPR=     0.8963494                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    580 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451992       grad=     0.0016463      ANGL=    32.9502634 |
|       BOND=     0.0986728       IMPR=     0.8962630                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    590 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451873       grad=     0.0014468      ANGL=    32.9502822 |
|       BOND=     0.0986565       IMPR=     0.8962486                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    600 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451787       grad=     0.0012541      ANGL=    32.9502804 |
|       BOND=     0.0986636       IMPR=     0.8962347                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    610 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451714       grad=     0.0010638      ANGL=    32.9502980 |
|       BOND=     0.0986488       IMPR=     0.8962247                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    620 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451661       grad=     0.0009398      ANGL=    32.9503215 |
|       BOND=     0.0986235       IMPR=     0.8962212                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    630 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451618       grad=     0.0011041      ANGL=    32.9502351 |
|       BOND=     0.0986364       IMPR=     0.8962903                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    640 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451572       grad=     0.0009901      ANGL=    32.9502069 |
|       BOND=     0.0986494       IMPR=     0.8963009                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    650 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451529       grad=     0.0009223      ANGL=    32.9502229 |
|       BOND=     0.0986419       IMPR=     0.8962881                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    660 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451490       grad=     0.0009853      ANGL=    32.9502030 |
|       BOND=     0.0986566       IMPR=     0.8962894                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    670 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451451       grad=     0.0007673      ANGL=    32.9501899 |
|       BOND=     0.0986643       IMPR=     0.8962910                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    680 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451420       grad=     0.0008408      ANGL=    32.9501931 |
|       BOND=     0.0986528       IMPR=     0.8962961                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    690 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451394       grad=     0.0007373      ANGL=    32.9501628 |
|       BOND=     0.0986490       IMPR=     0.8963277                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    700 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451369       grad=     0.0006948      ANGL=    32.9501127 |
|       BOND=     0.0986740       IMPR=     0.8963503                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    710 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451349       grad=     0.0006595      ANGL=    32.9501205 |
|       BOND=     0.0986703       IMPR=     0.8963441                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    720 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451332       grad=     0.0006076      ANGL=    32.9501145 |
|       BOND=     0.0986731       IMPR=     0.8963456                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    730 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451319       grad=     0.0005089      ANGL=    32.9501257 |
|       BOND=     0.0986760       IMPR=     0.8963302                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    740 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451308       grad=     0.0004636      ANGL=    32.9501255 |
|       BOND=     0.0986751       IMPR=     0.8963301                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    750 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451298       grad=     0.0004434      ANGL=    32.9501045 |
|       BOND=     0.0986818       IMPR=     0.8963435                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    760 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451289       grad=     0.0004666      ANGL=    32.9501097 |
|       BOND=     0.0986874       IMPR=     0.8963318                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    770 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451281       grad=     0.0004037      ANGL=    32.9500977 |
|       BOND=     0.0986875       IMPR=     0.8963429                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    780 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451273       grad=     0.0003886      ANGL=    32.9500949 |
|       BOND=     0.0986890       IMPR=     0.8963435                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    790 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451265       grad=     0.0004415      ANGL=    32.9500812 |
|       BOND=     0.0986848       IMPR=     0.8963605                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    800 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451259       grad=     0.0003966      ANGL=    32.9500624 |
|       BOND=     0.0986926       IMPR=     0.8963709                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    810 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451252       grad=     0.0003543      ANGL=    32.9500484 |
|       BOND=     0.0986909       IMPR=     0.8963859                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    820 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451246       grad=     0.0003183      ANGL=    32.9500476 |
|       BOND=     0.0986976       IMPR=     0.8963794                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    830 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451241       grad=     0.0003559      ANGL=    32.9500320 |
|       BOND=     0.0986993       IMPR=     0.8963928                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    840 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451237       grad=     0.0003418      ANGL=    32.9500398 |
|       BOND=     0.0986994       IMPR=     0.8963845                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    850 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451232       grad=     0.0003450      ANGL=    32.9500370 |
|       BOND=     0.0987044       IMPR=     0.8963819                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    860 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451228       grad=     0.0003625      ANGL=    32.9500363 |
|       BOND=     0.0987026       IMPR=     0.8963839                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    870 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451224       grad=     0.0003217      ANGL=    32.9500364 |
|       BOND=     0.0987024       IMPR=     0.8963836                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    880 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451220       grad=     0.0002624      ANGL=    32.9500349 |
|       BOND=     0.0987056       IMPR=     0.8963814                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    890 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451216       grad=     0.0002867      ANGL=    32.9500432 |
|       BOND=     0.0986990       IMPR=     0.8963794                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    900 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451213       grad=     0.0002646      ANGL=    32.9500474 |
|       BOND=     0.0986986       IMPR=     0.8963753                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    910 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451210       grad=     0.0002292      ANGL=    32.9500562 |
|       BOND=     0.0986923       IMPR=     0.8963725                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    920 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451208       grad=     0.0002431      ANGL=    32.9500521 |
|       BOND=     0.0986916       IMPR=     0.8963770                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    930 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451205       grad=     0.0002276      ANGL=    32.9500665 |
|       BOND=     0.0986884       IMPR=     0.8963657                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    940 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451203       grad=     0.0002514      ANGL=    32.9500793 |
|       BOND=     0.0986867       IMPR=     0.8963542                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    950 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451201       grad=     0.0002365      ANGL=    32.9500811 |
|       BOND=     0.0986890       IMPR=     0.8963499                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    960 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451198       grad=     0.0002364      ANGL=    32.9500896 |
|       BOND=     0.0986864       IMPR=     0.8963439                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    970 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451196       grad=     0.0002321      ANGL=    32.9500955 |
|       BOND=     0.0986831       IMPR=     0.8963411                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    980 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451194       grad=     0.0002250      ANGL=    32.9500917 |
|       BOND=     0.0986818       IMPR=     0.8963460                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    990 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451193       grad=     0.0001526      ANGL=    32.9500896 |
|       BOND=     0.0986846       IMPR=     0.8963452                          |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=   1000 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=    33.9451192       grad=     0.0001460      ANGL=    32.9500915 |
|       BOND=     0.0986845       IMPR=     0.8963432                          |
*------------------------------------------------------------------------------*
ponderosax.py(222): dyn.reset()
ponderosax.py(223): protocol.torsionTopology(dyn)
ponderosax.py(226): minc = IVM()
ponderosax.py(227): protocol.cartesianTopology(minc)
ponderosax.py(230): from simulationTools import AnnealIVM
ponderosax.py(231): init_t  = 3500
ponderosax.py(232): final_t = 25
ponderosax.py(233): cool = AnnealIVM(initTemp = init_t,
ponderosax.py(234):                  finalTemp= final_t,
ponderosax.py(235):                  tempStep = 12.5,
ponderosax.py(236):                  ivm=dyn,
ponderosax.py(237):                  rampedParams = rampedParams)
ponderosax.py(242): def calcOneStructure(loopInfo):
ponderosax.py(307): from simulationTools import StructureLoop, FinalParams
ponderosax.py(308): StructureLoop(numStructures=100,
ponderosax.py(309):               pdbTemplate="final_xplor_each_STRUCTURE.pdb",
ponderosax.py(311):               structLoopAction=calcOneStructure,
ponderosax.py(313):               doWriteStructures=True,
ponderosax.py(315):               genViolationStats=True,
ponderosax.py(317):               averagePotList=potList,
ponderosax.py(319):               averageTopFraction=0.2,
ponderosax.py(321):               averageContext=FinalParams(rampedParams),
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(323):               averageFilename="final_xplor_ave.pdb",
ponderosax.py(325):               averageFitSel="name CA or name C or name N or name O",
ponderosax.py(327):               averageCompSel="not (name H* and not PSEUDO)").run()
StructureLoop: calculating structure 0
ponderosax.py(244):     from monteCarlo import randomizeTorsions
ponderosax.py(245):     randomizeTorsions(dyn)
ponderosax.py(246):     protocol.fixupCovalentGeom(maxIters=100,useVDW=1)
ponderosax.py(250):     if os.path.exists("aco.tbl"):
ponderosax.py(251):         from torsionTools import setTorsionsFromTable
ponderosax.py(252):         setTorsionsFromTable("aco.tbl")
ponderosax.py(255):     from simulationTools import InitialParams
ponderosax.py(256):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(257):     InitialParams( highTempParams )
[stdin](1): execfile('./ponderosax.py')
__main__(2): ??
__main__(3): ??
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(260):     protocol.initMinimize(dyn,potList=potList,
ponderosax.py(261):                           numSteps=50,printInterval=25)
ponderosax.py(262):     dyn.run()
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=  9983.2648780       grad=    23.4805084      ANGL=    14.0320409 |
|       BOND=     0.2052350       CDIH=  1338.0532837      HBDA=     0.0000000 |
|       IMPR=     0.1177224        VDW=  1467.3589475   eefxpot=     0.0000000 |
|      hbond=     1.4032900        noe=  7156.5664347       tDB=     5.5279238 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     25 --- stepsize=   0.01000 --- energy evals=   62 -*
|   E(poten)=  2470.3676468       grad=     7.3663816      ANGL=    21.2261392 |
|       BOND=     3.0536368       CDIH=    65.8228830      HBDA=     9.0355767 |
|       IMPR=    72.7164833        VDW=  1169.7901766   eefxpot=     0.0000000 |
|      hbond=     7.9524724        noe=  1115.2007857       tDB=     5.5694930 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.01000 --- energy evals=   58 -*
|   E(poten)=  1977.9254004       grad=     4.2984119      ANGL=    15.3638003 |
|       BOND=     1.0446942       CDIH=    12.9260112      HBDA=     2.3856729 |
|       IMPR=    65.9674038        VDW=  1080.6642509   eefxpot=     0.0000000 |
|      hbond=     1.4041126        noe=   792.5912204       tDB=     5.5782340 |
*------------------------------------------------------------------------------*
ponderosax.py(265):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(266):                           initVelocities=1,finalTime=1000,numSteps=10000,printInterval=2000)
ponderosax.py(267):     dyn.setETolerance(init_t/100) # used to det. stepsize. default: temp/1000
ponderosax.py(268):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      4279.493 E(kin)=      2301.567 temperature=   3352.247 |
|   E(poten)=  1977.9254004       grad=     4.2984119      ANGL=    15.3638003 |
|       BOND=     1.0446942       CDIH=    12.9260112      HBDA=     2.3856729 |
|       IMPR=    65.9674038        VDW=  1080.6642509   eefxpot=     0.0000000 |
|      hbond=     1.4041126        noe=   792.5912204       tDB=     5.5782340 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   2000 ---- time=    17.684 ---- delta_t= 0.0083371 --*
| E(kin)+E(poten)=      4344.520 E(kin)=      2400.589 temperature=   3496.472 |
|   E(poten)=  1943.9317564       grad=     8.8579993      ANGL=    22.6053953 |
|       BOND=     4.9087135       CDIH=    70.2019076      HBDA=     2.2192158 |
|       IMPR=   275.7880360        VDW=   993.5257245   eefxpot=     0.0000000 |
|      hbond=     0.2175114        noe=   568.8810974       tDB=     5.5841548 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   4000 ---- time=    34.841 ---- delta_t= 0.0077169 --*
| E(kin)+E(poten)=      4112.792 E(kin)=      2417.001 temperature=   3520.376 |
|   E(poten)=  1695.7918574       grad=     9.4200716      ANGL=    41.0697718 |
|       BOND=    10.2557288       CDIH=    78.0578611      HBDA=     0.1960621 |
|       IMPR=   241.7228495        VDW=   777.9836720   eefxpot=     0.0000000 |
|      hbond=     0.9049276        noe=   539.9858108       tDB=     5.6151735 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   6000 ---- time=    51.974 ---- delta_t= 0.0087293 --*
| E(kin)+E(poten)=      4269.743 E(kin)=      2396.618 temperature=   3490.689 |
|   E(poten)=  1873.1249849       grad=     8.7503283      ANGL=    46.2018645 |
|       BOND=     4.7845396       CDIH=    55.2841776      HBDA=     0.6575046 |
|       IMPR=   174.0533048        VDW=  1043.2031004   eefxpot=     0.0000000 |
|      hbond=     8.6293059        noe=   534.6465916       tDB=     5.6645960 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   8000 ---- time=     69.37 ---- delta_t= 0.0079038 --*
| E(kin)+E(poten)=      4393.689 E(kin)=      2429.972 temperature=   3539.269 |
|   E(poten)=  1963.7172616       grad=     8.3347060      ANGL=    28.4107260 |
|       BOND=     9.6501234       CDIH=    60.3724651      HBDA=     5.9436030 |
|       IMPR=   158.7006401        VDW=   963.4408379   eefxpot=     0.0000000 |
|      hbond=     2.9196901        noe=   728.7193979       tDB=     5.5597780 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=  10000 ---- time=    87.158 ---- delta_t=  0.010526 --*
| E(kin)+E(poten)=      3963.568 E(kin)=      2406.547 temperature=   3505.151 |
|   E(poten)=  1557.0210779       grad=     8.4719183      ANGL=    42.2991728 |
|       BOND=     5.9814301       CDIH=    61.1489458      HBDA=     3.4847945 |
|       IMPR=   153.2614122        VDW=   774.8643451   eefxpot=     0.0000000 |
|      hbond=     0.3029963        noe=   510.0572410       tDB=     5.6207400 |
*------------------------------------------------------------------------------*
ponderosax.py(271):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(272):                           finalTime=40,numSteps=400,printInterval=200)
ponderosax.py(273):     protocol.initNBond()
ponderosax.py(274):     dyn.setETolerance( init_t/100 )
ponderosax.py(275):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=    103998.280 E(kin)=      2406.547 temperature=   3505.151 |
|   E(poten)=101591.7324834       grad=   132.8671204      ANGL=    42.2991728 |
|       BOND=     5.9814301       CDIH=    61.1489458      HBDA=     3.4847945 |
|       IMPR=   153.2614122        VDW=100809.5757506   eefxpot=     0.0000000 |
|      hbond=     0.3029963        noe=   510.0572410       tDB=     5.6207400 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    200 ---- time=   0.78319 ---- delta_t= 0.0085813 --*
| E(kin)+E(poten)=     11329.786 E(kin)=      2570.663 temperature=   3744.186 |
|   E(poten)=  8759.1234065       grad=    40.2843189      ANGL=    16.4196827 |
|       BOND=     2.5977331       CDIH=   350.0213008      HBDA=     0.0000000 |
|       IMPR=   764.2372333        VDW=  6460.6728378   eefxpot=     0.0000000 |
|      hbond=    72.3634706        noe=  1087.4996217       tDB=     5.3115264 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    400 ---- time=     2.916 ---- delta_t=  0.010728 --*
| E(kin)+E(poten)=     10106.668 E(kin)=      2427.319 temperature=   3535.406 |
|   E(poten)=  7679.3484314       grad=    36.6160458      ANGL=    19.9197711 |
|       BOND=     5.5676289       CDIH=   277.3232318      HBDA=     0.0000000 |
|       IMPR=   632.1411806        VDW=  5282.2351143   eefxpot=     0.0000000 |
|      hbond=    11.0137401        noe=  1445.8293922       tDB=     5.3183725 |
*------------------------------------------------------------------------------*
ponderosax.py(278):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(281):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,initVelocities=1,
ponderosax.py(282):                           finalTime=30,numSteps=30000,printInterval=2000)
ponderosax.py(283):     dyn.setETolerance( init_t/100 )
ponderosax.py(284):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      4651.474 E(kin)=      2548.304 temperature=   3711.620 |
|   E(poten)=  2103.1701017       grad=    16.2648214      ANGL=    19.9197711 |
|       BOND=     5.5676289       CDIH=   277.3232318      HBDA=     0.0000000 |
|       IMPR=   632.1411806        VDW=     0.0000000   eefxpot=  -293.9432155 |
|      hbond=    11.0137401        noe=  1445.8293922       tDB=     5.3183725 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   2000 ---- time=    19.146 ---- delta_t= 0.0088971 --*
| E(kin)+E(poten)=      3817.046 E(kin)=      2371.618 temperature=   3454.277 |
|   E(poten)=  1445.4275111       grad=    13.2521618      ANGL=    48.2110278 |
|       BOND=     2.8620855       CDIH=   128.6889647      HBDA=     1.6120602 |
|       IMPR=   442.4116945        VDW=     0.0000000   eefxpot=    46.4262109 |
|      hbond=     2.4661011        noe=   767.2879435       tDB=     5.4614230 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   3132 ---- time=    30.001 ---- delta_t= 0.0097472 --*
| E(kin)+E(poten)=      3951.837 E(kin)=      2433.098 temperature=   3543.822 |
|   E(poten)=  1518.7392384       grad=    11.7701879      ANGL=    41.9424496 |
|       BOND=     7.6739422       CDIH=   116.2638961      HBDA=     0.8687648 |
|       IMPR=   305.3044792        VDW=     0.0000000   eefxpot=    56.0751871 |
|      hbond=    27.0427921        noe=   958.0979327       tDB=     5.4697948 |
*------------------------------------------------------------------------------*
ponderosax.py(287):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(290):     protocol.initDynamics(dyn,potList=potList,
ponderosax.py(291):                           finalTime=0.4,numSteps=200,printInterval=200)
ponderosax.py(294):     cool.run()
AnnealLoop: current temperature: 3500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      3951.837 E(kin)=      2433.098 temperature=   3543.822 |
|   E(poten)=  1518.7392384       grad=    11.7701879      ANGL=    41.9424496 |
|       BOND=     7.6739422       CDIH=   116.2638961      HBDA=     0.8687648 |
|       IMPR=   305.3044792        VDW=     0.0000000   eefxpot=    56.0751871 |
|      hbond=    27.0427921        noe=   958.0979327       tDB=     5.4697948 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    105 ---- time=    0.4012 ---- delta_t= 0.0067189 --*
| E(kin)+E(poten)=      3912.338 E(kin)=      2417.208 temperature=   3520.679 |
|   E(poten)=  1495.1303474       grad=    12.8382325      ANGL=    69.6910349 |
|       BOND=    10.2960176       CDIH=   141.4430110      HBDA=     0.0000000 |
|       IMPR=   248.6704518        VDW=     0.0000000   eefxpot=    24.1595009 |
|      hbond=    11.7018530        noe=   983.6242337       tDB=     5.5442445 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067189 --*
| E(kin)+E(poten)=      3924.606 E(kin)=      2417.208 temperature=   3520.679 |
|   E(poten)=  1507.3977471       grad=    12.8698991      ANGL=    69.9211199 |
|       BOND=    10.2960176       CDIH=   141.4430110      HBDA=     0.0000000 |
|       IMPR=   250.7386440        VDW=     0.0000000   eefxpot=    24.3604355 |
|      hbond=    11.7018530        noe=   993.2529313       tDB=     5.6837349 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=    0.4035 ---- delta_t= 0.0065476 --*
| E(kin)+E(poten)=      3991.166 E(kin)=      2385.605 temperature=   3474.648 |
|   E(poten)=  1605.5609716       grad=    12.0532174      ANGL=    70.3355647 |
|       BOND=     6.5117084       CDIH=    92.4668037      HBDA=     0.0297172 |
|       IMPR=   400.4749617        VDW=     0.0000000   eefxpot=    -5.0476235 |
|      hbond=    21.4129155        noe=  1013.7418125       tDB=     5.6351114 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065476 --*
| E(kin)+E(poten)=      4004.752 E(kin)=      2385.605 temperature=   3474.648 |
|   E(poten)=  1619.1468421       grad=    12.0976290      ANGL=    70.5677670 |
|       BOND=     6.5117084       CDIH=    92.4668037      HBDA=     0.0297172 |
|       IMPR=   403.8056434        VDW=     0.0000000   eefxpot=    -5.0896037 |
|      hbond=    21.4129155        noe=  1023.6650053       tDB=     5.7768853 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40542 ---- delta_t= 0.0053532 --*
| E(kin)+E(poten)=      3968.647 E(kin)=      2413.125 temperature=   3514.732 |
|   E(poten)=  1555.5216898       grad=    12.3188216      ANGL=    59.7186353 |
|       BOND=    11.1509110       CDIH=   125.8998792      HBDA=     1.6255538 |
|       IMPR=   334.4462758        VDW=     0.0000000   eefxpot=    28.7111576 |
|      hbond=     3.6264491        noe=   984.5800696       tDB=     5.7627582 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053532 --*
| E(kin)+E(poten)=      3981.647 E(kin)=      2413.125 temperature=   3514.732 |
|   E(poten)=  1568.5222171       grad=    12.3586833      ANGL=    59.9157914 |
|       BOND=    11.1509110       CDIH=   125.8998792      HBDA=     1.6255538 |
|       IMPR=   337.2278922        VDW=     0.0000000   eefxpot=    28.9499506 |
|      hbond=     3.6264491        noe=   994.2180429       tDB=     5.9077468 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=    0.4023 ---- delta_t= 0.0072997 --*
| E(kin)+E(poten)=      3952.734 E(kin)=      2381.525 temperature=   3468.706 |
|   E(poten)=  1571.2091029       grad=    11.4194683      ANGL=    44.4146939 |
|       BOND=     4.4905413       CDIH=   105.3060893      HBDA=     0.0000000 |
|       IMPR=   351.8431099        VDW=     0.0000000   eefxpot=    39.2944755 |
|      hbond=     9.8622320        noe=  1010.0837146       tDB=     5.9142463 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072997 --*
| E(kin)+E(poten)=      3966.170 E(kin)=      2381.525 temperature=   3468.706 |
|   E(poten)=  1584.6453348       grad=    11.4615089      ANGL=    44.5613265 |
|       BOND=     4.4905413       CDIH=   105.3060893      HBDA=     0.0000000 |
|       IMPR=   354.7696473        VDW=     0.0000000   eefxpot=    39.6213165 |
|      hbond=     9.8622320        noe=  1019.9711369       tDB=     6.0630449 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40446 ---- delta_t= 0.0057714 --*
| E(kin)+E(poten)=      3965.554 E(kin)=      2372.234 temperature=   3455.173 |
|   E(poten)=  1593.3204422       grad=    12.4088292      ANGL=    70.2948720 |
|       BOND=     1.5830915       CDIH=   118.3041899      HBDA=     0.0000000 |
|       IMPR=   325.3119294        VDW=     0.0000000   eefxpot=   -43.0933840 |
|      hbond=    26.0964311        noe=  1088.8022476       tDB=     6.0210646 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057714 --*
| E(kin)+E(poten)=      3978.943 E(kin)=      2372.234 temperature=   3455.173 |
|   E(poten)=  1606.7089761       grad=    12.4497871      ANGL=    70.5269461 |
|       BOND=     1.5830915       CDIH=   118.3041899      HBDA=     0.0000000 |
|       IMPR=   328.0174963        VDW=     0.0000000   eefxpot=   -43.4517847 |
|      hbond=    26.0964311        noe=  1099.4600552       tDB=     6.1725508 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40392 ---- delta_t= 0.0066697 --*
| E(kin)+E(poten)=      3962.527 E(kin)=      2343.773 temperature=   3413.721 |
|   E(poten)=  1618.7536828       grad=    12.1024156      ANGL=    70.9617407 |
|       BOND=     2.2443080       CDIH=    92.2512495      HBDA=     0.2890223 |
|       IMPR=   394.0269763        VDW=     0.0000000   eefxpot=   -33.4785457 |
|      hbond=     4.0032626        noe=  1082.2826096       tDB=     6.1730596 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066697 --*
| E(kin)+E(poten)=      3976.510 E(kin)=      2343.773 temperature=   3413.721 |
|   E(poten)=  1632.7364567       grad=    12.1467531      ANGL=    71.1960307 |
|       BOND=     2.2443080       CDIH=    92.2512495      HBDA=     0.2890223 |
|       IMPR=   397.3042242        VDW=     0.0000000   eefxpot=   -33.7569975 |
|      hbond=     4.0032626        noe=  1092.8769878       tDB=     6.3283691 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40066 ---- delta_t= 0.0075083 --*
| E(kin)+E(poten)=      3913.835 E(kin)=      2366.419 temperature=   3446.704 |
|   E(poten)=  1547.4160043       grad=    12.0317173      ANGL=    49.2920821 |
|       BOND=     6.0309062       CDIH=   112.8710619      HBDA=     2.8019244 |
|       IMPR=   346.6064674        VDW=     0.0000000   eefxpot=    32.7045692 |
|      hbond=    16.1925083        noe=   974.5706686       tDB=     6.3458161 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075083 --*
| E(kin)+E(poten)=      3926.852 E(kin)=      2366.419 temperature=   3446.704 |
|   E(poten)=  1560.4327378       grad=    12.0723019      ANGL=    49.4548107 |
|       BOND=     6.0309062       CDIH=   112.8710619      HBDA=     2.8019244 |
|       IMPR=   349.4889402        VDW=     0.0000000   eefxpot=    32.9765492 |
|      hbond=    16.1925083        noe=   984.1105661       tDB=     6.5054708 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40487 ---- delta_t= 0.0049932 --*
| E(kin)+E(poten)=      3901.639 E(kin)=      2355.350 temperature=   3430.582 |
|   E(poten)=  1546.2894783       grad=    13.4398727      ANGL=    67.6658043 |
|       BOND=     4.4712784       CDIH=   129.1089431      HBDA=     1.8248083 |
|       IMPR=   326.1790807        VDW=     0.0000000   eefxpot=    54.7806202 |
|      hbond=    28.4220800        noe=   927.3051669       tDB=     6.5316964 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049932 --*
| E(kin)+E(poten)=      3914.273 E(kin)=      2355.350 temperature=   3430.582 |
|   E(poten)=  1558.9229925       grad=    13.4805099      ANGL=    67.8891992 |
|       BOND=     4.4712784       CDIH=   129.1089431      HBDA=     1.8248083 |
|       IMPR=   328.8920788        VDW=     0.0000000   eefxpot=    55.2362586 |
|      hbond=    28.4220800        noe=   936.3823143       tDB=     6.6960318 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40442 ---- delta_t=  0.006854 --*
| E(kin)+E(poten)=      3764.631 E(kin)=      2349.764 temperature=   3422.445 |
|   E(poten)=  1414.8674364       grad=    11.8218069      ANGL=    53.8608523 |
|       BOND=     3.2514306       CDIH=   132.3486355      HBDA=     0.0123931 |
|       IMPR=   344.9176531        VDW=     0.0000000   eefxpot=   -29.6156352 |
|      hbond=    12.1883017        noe=   891.1891245       tDB=     6.7146809 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006854 --*
| E(kin)+E(poten)=      3776.324 E(kin)=      2349.764 temperature=   3422.445 |
|   E(poten)=  1426.5601815       grad=    11.8596290      ANGL=    54.0386759 |
|       BOND=     3.2514306       CDIH=   132.3486355      HBDA=     0.0123931 |
|       IMPR=   347.7864092        VDW=     0.0000000   eefxpot=   -29.8619550 |
|      hbond=    12.1883017        noe=   899.9126746       tDB=     6.8836158 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40245 ---- delta_t= 0.0057247 --*
| E(kin)+E(poten)=      3816.239 E(kin)=      2316.660 temperature=   3374.230 |
|   E(poten)=  1499.5785959       grad=    13.0411776      ANGL=    79.7876981 |
|       BOND=     6.6272600       CDIH=   100.6224598      HBDA=     1.5179518 |
|       IMPR=   378.7634361        VDW=     0.0000000   eefxpot=    15.6556074 |
|      hbond=     5.0957908        noe=   904.6226214       tDB=     6.8857707 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057247 --*
| E(kin)+E(poten)=      3828.811 E(kin)=      2316.660 temperature=   3374.230 |
|   E(poten)=  1512.1511367       grad=    13.0895597      ANGL=    80.0511053 |
|       BOND=     6.6272600       CDIH=   100.6224598      HBDA=     1.5179518 |
|       IMPR=   381.9137250        VDW=     0.0000000   eefxpot=    15.7858198 |
|      hbond=     5.0957908        noe=   913.4780125       tDB=     7.0590119 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4061 ---- delta_t= 0.0076566 --*
| E(kin)+E(poten)=      3727.607 E(kin)=      2328.258 temperature=   3391.122 |
|   E(poten)=  1399.3488362       grad=    12.6807443      ANGL=    39.7263593 |
|       BOND=    10.3717704       CDIH=   119.4543537      HBDA=     0.0345119 |
|       IMPR=   283.1346969        VDW=     0.0000000   eefxpot=    58.7516249 |
|      hbond=    10.2974523        noe=   870.5147872       tDB=     7.0632796 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076566 --*
| E(kin)+E(poten)=      3739.280 E(kin)=      2328.258 temperature=   3391.122 |
|   E(poten)=  1411.0221399       grad=    12.7205761      ANGL=    39.8575204 |
|       BOND=    10.3717704       CDIH=   119.4543537      HBDA=     0.0345119 |
|       IMPR=   285.4894744        VDW=     0.0000000   eefxpot=    59.2402511 |
|      hbond=    10.2974523        noe=   879.0358169       tDB=     7.2409888 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40272 ---- delta_t= 0.0054806 --*
| E(kin)+E(poten)=      3753.705 E(kin)=      2301.654 temperature=   3352.374 |
|   E(poten)=  1452.0508670       grad=    12.8189960      ANGL=    66.5248145 |
|       BOND=     6.0534962       CDIH=   112.2479078      HBDA=     0.1180495 |
|       IMPR=   367.9508544        VDW=     0.0000000   eefxpot=     3.3879930 |
|      hbond=    28.5452270        noe=   859.9848030       tDB=     7.2377215 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054806 --*
| E(kin)+E(poten)=      3765.614 E(kin)=      2301.654 temperature=   3352.374 |
|   E(poten)=  1463.9591430       grad=    12.8652720      ANGL=    66.7444368 |
|       BOND=     6.0534962       CDIH=   112.2479078      HBDA=     0.1180495 |
|       IMPR=   371.0109840        VDW=     0.0000000   eefxpot=     3.4161699 |
|      hbond=    28.5452270        noe=   868.4030552       tDB=     7.4198165 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40571 ---- delta_t=  0.008214 --*
| E(kin)+E(poten)=      3755.407 E(kin)=      2333.042 temperature=   3398.090 |
|   E(poten)=  1422.3648671       grad=    12.4459192      ANGL=    28.4436294 |
|       BOND=     1.5900864       CDIH=   145.0359099      HBDA=     0.0000000 |
|       IMPR=   378.5634270        VDW=     0.0000000   eefxpot=   -33.4484562 |
|      hbond=    14.3651631        noe=   880.4237358       tDB=     7.3913717 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.008214 --*
| E(kin)+E(poten)=      3767.175 E(kin)=      2333.042 temperature=   3398.090 |
|   E(poten)=  1434.1335270       grad=    12.4800374      ANGL=    28.5375306 |
|       BOND=     1.5900864       CDIH=   145.0359099      HBDA=     0.0000000 |
|       IMPR=   381.7122412        VDW=     0.0000000   eefxpot=   -33.7266738 |
|      hbond=    14.3651631        noe=   889.0419367       tDB=     7.5773327 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40396 ---- delta_t= 0.0071998 --*
| E(kin)+E(poten)=      3743.434 E(kin)=      2305.922 temperature=   3358.589 |
|   E(poten)=  1437.5125870       grad=    12.7811702      ANGL=    57.9222094 |
|       BOND=     2.8186780       CDIH=   127.0723918      HBDA=     0.0000000 |
|       IMPR=   347.2146495        VDW=     0.0000000   eefxpot=   -11.6476622 |
|      hbond=    28.4457793        noe=   878.0724755       tDB=     7.6140657 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071998 --*
| E(kin)+E(poten)=      3755.203 E(kin)=      2305.922 temperature=   3358.589 |
|   E(poten)=  1449.2815515       grad=    12.8243066      ANGL=    58.1134376 |
|       BOND=     2.8186780       CDIH=   127.0723918      HBDA=     0.0000000 |
|       IMPR=   350.1022696        VDW=     0.0000000   eefxpot=   -11.7445303 |
|      hbond=    28.4457793        noe=   886.6678926       tDB=     7.8056330 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40434 ---- delta_t= 0.0053121 --*
| E(kin)+E(poten)=      3656.982 E(kin)=      2266.742 temperature=   3301.524 |
|   E(poten)=  1390.2393774       grad=    13.1447618      ANGL=    51.1439195 |
|       BOND=     7.9074806       CDIH=   126.6098330      HBDA=     0.0000000 |
|       IMPR=   349.7052718        VDW=     0.0000000   eefxpot=   -19.0316792 |
|      hbond=     2.8073016        noe=   863.3890864       tDB=     7.7081638 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053121 --*
| E(kin)+E(poten)=      3668.546 E(kin)=      2266.742 temperature=   3301.524 |
|   E(poten)=  1401.8039915       grad=    13.1893158      ANGL=    51.3127753 |
|       BOND=     7.9074806       CDIH=   126.6098330      HBDA=     0.0000000 |
|       IMPR=   352.6139080        VDW=     0.0000000   eefxpot=   -19.1899732 |
|      hbond=     2.8073016        noe=   871.8405724       tDB=     7.9020938 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40443 ---- delta_t= 0.0054652 --*
| E(kin)+E(poten)=      3658.038 E(kin)=      2290.356 temperature=   3335.918 |
|   E(poten)=  1367.6823458       grad=    11.2672842      ANGL=    52.9292959 |
|       BOND=     7.5832552       CDIH=    66.0339078      HBDA=     1.2934204 |
|       IMPR=   408.7868121        VDW=     0.0000000   eefxpot=   -31.1139900 |
|      hbond=    31.5060985        noe=   822.8196836       tDB=     7.8438622 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054652 --*
| E(kin)+E(poten)=      3669.606 E(kin)=      2290.356 temperature=   3335.918 |
|   E(poten)=  1379.2499515       grad=    11.3153429      ANGL=    53.1040380 |
|       BOND=     7.5832552       CDIH=    66.0339078      HBDA=     1.2934204 |
|       IMPR=   412.1866056        VDW=     0.0000000   eefxpot=   -31.3727584 |
|      hbond=    31.5060985        noe=   830.8741746       tDB=     8.0412098 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40184 ---- delta_t=  0.005602 --*
| E(kin)+E(poten)=      3452.713 E(kin)=      2295.943 temperature=   3344.055 |
|   E(poten)=  1156.7701909       grad=    10.7550256      ANGL=    42.4517433 |
|       BOND=     0.9924174       CDIH=    99.3897849      HBDA=     0.9454426 |
|       IMPR=   273.7579160        VDW=     0.0000000   eefxpot=   -51.9211686 |
|      hbond=     3.9824858        noe=   779.0793268       tDB=     8.0922427 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005602 --*
| E(kin)+E(poten)=      3462.528 E(kin)=      2295.943 temperature=   3344.055 |
|   E(poten)=  1166.5850961       grad=    10.7892827      ANGL=    42.5918965 |
|       BOND=     0.9924174       CDIH=    99.3897849      HBDA=     0.9454426 |
|       IMPR=   276.0348660        VDW=     0.0000000   eefxpot=   -52.3530169 |
|      hbond=     3.9824858        noe=   786.7053827       tDB=     8.2958372 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40133 ---- delta_t= 0.0050054 --*
| E(kin)+E(poten)=      3637.782 E(kin)=      2230.032 temperature=   3248.056 |
|   E(poten)=  1407.7498634       grad=    13.3977413      ANGL=    60.9637784 |
|       BOND=     8.7337339       CDIH=   144.1385360      HBDA=     7.0366434 |
|       IMPR=   373.1308915        VDW=     0.0000000   eefxpot=    -5.4917295 |
|      hbond=     5.0194945        noe=   805.8464745       tDB=     8.3720408 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050054 --*
| E(kin)+E(poten)=      3649.140 E(kin)=      2230.032 temperature=   3248.056 |
|   E(poten)=  1419.1076789       grad=    13.4381277      ANGL=    61.1650491 |
|       BOND=     8.7337339       CDIH=   144.1385360      HBDA=     7.0366434 |
|       IMPR=   376.2340465        VDW=     0.0000000   eefxpot=    -5.5374016 |
|      hbond=     5.0194945        noe=   813.7348997       tDB=     8.5826775 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40607 ---- delta_t= 0.0064242 --*
| E(kin)+E(poten)=      3559.969 E(kin)=      2285.734 temperature=   3329.185 |
|   E(poten)=  1274.2356407       grad=    12.2754634      ANGL=    37.1645525 |
|       BOND=     0.6130088       CDIH=   146.7978298      HBDA=     0.0000030 |
|       IMPR=   290.7099143        VDW=     0.0000000   eefxpot=    18.9347589 |
|      hbond=    27.7089625        noe=   743.7716798       tDB=     8.5349310 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064242 --*
| E(kin)+E(poten)=      3570.163 E(kin)=      2285.734 temperature=   3329.185 |
|   E(poten)=  1284.4293300       grad=    12.3142336      ANGL=    37.2872495 |
|       BOND=     0.6130088       CDIH=   146.7978298      HBDA=     0.0000030 |
|       IMPR=   293.1279576        VDW=     0.0000000   eefxpot=    19.0922529 |
|      hbond=    27.7089625        noe=   751.0524039       tDB=     8.7496619 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40464 ---- delta_t= 0.0074825 --*
| E(kin)+E(poten)=      3563.488 E(kin)=      2265.642 temperature=   3299.921 |
|   E(poten)=  1297.8459537       grad=    13.0784274      ANGL=    62.2525134 |
|       BOND=     4.6692823       CDIH=   125.5170728      HBDA=     0.1580623 |
|       IMPR=   394.1911623        VDW=     0.0000000   eefxpot=   -37.8656593 |
|      hbond=     6.7616067        noe=   733.3511952       tDB=     8.8107179 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074825 --*
| E(kin)+E(poten)=      3574.057 E(kin)=      2265.642 temperature=   3299.921 |
|   E(poten)=  1308.4151674       grad=    13.1243697      ANGL=    62.4580333 |
|       BOND=     4.6692823       CDIH=   125.5170728      HBDA=     0.1580623 |
|       IMPR=   397.4694932        VDW=     0.0000000   eefxpot=   -38.1805729 |
|      hbond=     6.7616067        noe=   740.5297995       tDB=     9.0323901 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40003 ---- delta_t= 0.0068911 --*
| E(kin)+E(poten)=      3600.619 E(kin)=      2232.994 temperature=   3252.369 |
|   E(poten)=  1367.6249409       grad=    12.9991601      ANGL=    53.3154260 |
|       BOND=     1.3594097       CDIH=   153.7585776      HBDA=     0.0000000 |
|       IMPR=   373.5649498        VDW=     0.0000000   eefxpot=    10.4348746 |
|      hbond=    33.6101526        noe=   732.5361289       tDB=     9.0454217 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068911 --*
| E(kin)+E(poten)=      3611.387 E(kin)=      2232.994 temperature=   3252.369 |
|   E(poten)=  1378.3928987       grad=    13.0460173      ANGL=    53.4914484 |
|       BOND=     1.3594097       CDIH=   153.7585776      HBDA=     0.0000000 |
|       IMPR=   376.6720718        VDW=     0.0000000   eefxpot=    10.5216666 |
|      hbond=    33.6101526        noe=   739.7065727       tDB=     9.2729993 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40063 ---- delta_t= 0.0058878 --*
| E(kin)+E(poten)=      3545.628 E(kin)=      2198.383 temperature=   3201.959 |
|   E(poten)=  1347.2448783       grad=    14.2535401      ANGL=    80.1271371 |
|       BOND=     6.8447459       CDIH=   174.7805193      HBDA=     0.0000000 |
|       IMPR=   377.1565908        VDW=     0.0000000   eefxpot=   -55.9487121 |
|      hbond=     2.6098965        noe=   752.5120679       tDB=     9.1626329 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058878 --*
| E(kin)+E(poten)=      3556.161 E(kin)=      2198.383 temperature=   3201.959 |
|   E(poten)=  1357.7777339       grad=    14.2944482      ANGL=    80.3916685 |
|       BOND=     6.8447459       CDIH=   174.7805193      HBDA=     0.0000000 |
|       IMPR=   380.2933820        VDW=     0.0000000   eefxpot=   -56.4140346 |
|      hbond=     2.6098965        noe=   759.8783994       tDB=     9.3931569 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40488 ---- delta_t= 0.0071119 --*
| E(kin)+E(poten)=      3578.861 E(kin)=      2235.850 temperature=   3256.529 |
|   E(poten)=  1343.0108587       grad=    12.3635793      ANGL=    60.3169501 |
|       BOND=     8.5114794       CDIH=   113.2428358      HBDA=     0.1513696 |
|       IMPR=   400.4064752        VDW=     0.0000000   eefxpot=   -46.1875641 |
|      hbond=     3.5635623        noe=   793.5196235       tDB=     9.4861267 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071119 --*
| E(kin)+E(poten)=      3590.012 E(kin)=      2235.850 temperature=   3256.529 |
|   E(poten)=  1354.1619704       grad=    12.4090912      ANGL=    60.5160842 |
|       BOND=     8.5114794       CDIH=   113.2428358      HBDA=     0.1513696 |
|       IMPR=   403.7365301        VDW=     0.0000000   eefxpot=   -46.5716915 |
|      hbond=     3.5635623        noe=   801.2870089       tDB=     9.7247916 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40679 ---- delta_t= 0.0071384 --*
| E(kin)+E(poten)=      3658.551 E(kin)=      2212.808 temperature=   3222.968 |
|   E(poten)=  1445.7436799       grad=    14.0142732      ANGL=    63.5980327 |
|       BOND=    15.5241987       CDIH=   157.6084612      HBDA=     0.8593606 |
|       IMPR=   402.6919136        VDW=     0.0000000   eefxpot=   -60.1518870 |
|      hbond=    12.6355726        noe=   843.1978737       tDB=     9.7801537 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071384 --*
| E(kin)+E(poten)=      3670.111 E(kin)=      2212.808 temperature=   3222.968 |
|   E(poten)=  1457.3029848       grad=    14.0523042      ANGL=    63.8080009 |
|       BOND=    15.5241987       CDIH=   157.6084612      HBDA=     0.8593606 |
|       IMPR=   406.0413112        VDW=     0.0000000   eefxpot=   -60.6522015 |
|      hbond=    12.6355726        noe=   851.4520647       tDB=    10.0262163 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40063 ---- delta_t= 0.0078104 --*
| E(kin)+E(poten)=      3683.641 E(kin)=      2234.356 temperature=   3254.354 |
|   E(poten)=  1449.2849627       grad=    11.3786724      ANGL=    50.2298364 |
|       BOND=     8.1903410       CDIH=    62.1045824      HBDA=     0.0737757 |
|       IMPR=   436.2993942        VDW=     0.0000000   eefxpot=     4.6927331 |
|      hbond=    14.7332011        noe=   862.9072042       tDB=    10.0538946 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078104 --*
| E(kin)+E(poten)=      3696.174 E(kin)=      2234.356 temperature=   3254.354 |
|   E(poten)=  1461.8179602       grad=    11.4329607      ANGL=    50.3956576 |
|       BOND=     8.1903410       CDIH=    62.1045824      HBDA=     0.0737757 |
|       IMPR=   439.9280726        VDW=     0.0000000   eefxpot=     4.7317623 |
|      hbond=    14.7332011        noe=   871.3537231       tDB=    10.3068444 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4054 ---- delta_t= 0.0069549 --*
| E(kin)+E(poten)=      3534.672 E(kin)=      2237.739 temperature=   3259.281 |
|   E(poten)=  1296.9328883       grad=    11.5864265      ANGL=    24.8396945 |
|       BOND=     2.0286924       CDIH=   103.9069148      HBDA=     0.0000000 |
|       IMPR=   399.5598585        VDW=     0.0000000   eefxpot=   -77.9157127 |
|      hbond=     1.4556648        noe=   832.9194832       tDB=    10.1382928 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069549 --*
| E(kin)+E(poten)=      3545.837 E(kin)=      2237.739 temperature=   3259.281 |
|   E(poten)=  1308.0985056       grad=    11.6305520      ANGL=    24.9217012 |
|       BOND=     2.0286924       CDIH=   103.9069148      HBDA=     0.0000000 |
|       IMPR=   402.8831763        VDW=     0.0000000   eefxpot=   -78.5637725 |
|      hbond=     1.4556648        noe=   841.0727635       tDB=    10.3933650 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40143 ---- delta_t= 0.0070542 --*
| E(kin)+E(poten)=      3760.841 E(kin)=      2191.413 temperature=   3191.807 |
|   E(poten)=  1569.4281251       grad=    14.3983475      ANGL=    43.6582063 |
|       BOND=     2.8959044       CDIH=   179.1604750      HBDA=     7.1659479 |
|       IMPR=   526.2913140        VDW=     0.0000000   eefxpot=   -56.5316596 |
|      hbond=    13.6109775        noe=   842.7264742       tDB=    10.4504853 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070542 --*
| E(kin)+E(poten)=      3773.405 E(kin)=      2191.413 temperature=   3191.807 |
|   E(poten)=  1581.9914260       grad=    14.4432379      ANGL=    43.8023478 |
|       BOND=     2.8959044       CDIH=   179.1604750      HBDA=     7.1659479 |
|       IMPR=   530.6682490        VDW=     0.0000000   eefxpot=   -57.0018087 |
|      hbond=    13.6109775        noe=   850.9759217       tDB=    10.7134115 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40095 ---- delta_t= 0.0066054 --*
| E(kin)+E(poten)=      3742.549 E(kin)=      2163.023 temperature=   3150.456 |
|   E(poten)=  1579.5268749       grad=    13.3755547      ANGL=    71.5579688 |
|       BOND=     5.7205103       CDIH=   136.9954013      HBDA=     0.0000000 |
|       IMPR=   458.8436585        VDW=     0.0000000   eefxpot=   -86.8152541 |
|      hbond=    42.8391783        noe=   939.6460208       tDB=    10.7393909 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066054 --*
| E(kin)+E(poten)=      3755.348 E(kin)=      2163.023 temperature=   3150.456 |
|   E(poten)=  1592.3255489       grad=    13.4244215      ANGL=    71.7942156 |
|       BOND=     5.7205103       CDIH=   136.9954013      HBDA=     0.0000000 |
|       IMPR=   462.6601064        VDW=     0.0000000   eefxpot=   -87.5373429 |
|      hbond=    42.8391783        noe=   948.8438926       tDB=    11.0095872 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4035 ---- delta_t=    0.0077 --*
| E(kin)+E(poten)=      3594.507 E(kin)=      2172.705 temperature=   3164.558 |
|   E(poten)=  1421.8022571       grad=    13.4785372      ANGL=    66.7699886 |
|       BOND=    11.2782089       CDIH=   170.3155339      HBDA=     0.0000000 |
|       IMPR=   300.3927796        VDW=     0.0000000   eefxpot=   -62.2786278 |
|      hbond=     8.4458761        noe=   915.8251500       tDB=    11.0533477 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=    0.0077 --*
| E(kin)+E(poten)=      3605.951 E(kin)=      2172.705 temperature=   3164.558 |
|   E(poten)=  1433.2461516       grad=    13.5150735      ANGL=    66.9904180 |
|       BOND=    11.2782089       CDIH=   170.3155339      HBDA=     0.0000000 |
|       IMPR=   302.8911833        VDW=     0.0000000   eefxpot=   -62.7966068 |
|      hbond=     8.4458761        noe=   924.7900959       tDB=    11.3314423 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40063 ---- delta_t= 0.0063085 --*
| E(kin)+E(poten)=      3563.182 E(kin)=      2178.055 temperature=   3172.351 |
|   E(poten)=  1385.1265475       grad=    11.7115647      ANGL=    76.3063679 |
|       BOND=     1.3202823       CDIH=    84.2675705      HBDA=     1.0856319 |
|       IMPR=   429.4176776        VDW=     0.0000000   eefxpot=   -78.9317058 |
|      hbond=     7.2294832        noe=   853.1012891       tDB=    11.3299508 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063085 --*
| E(kin)+E(poten)=      3574.984 E(kin)=      2178.055 temperature=   3172.351 |
|   E(poten)=  1396.9292146       grad=    11.7620729      ANGL=    76.5583006 |
|       BOND=     1.3202823       CDIH=    84.2675705      HBDA=     1.0856319 |
|       IMPR=   432.9891195        VDW=     0.0000000   eefxpot=   -79.5881763 |
|      hbond=     7.2294832        noe=   861.4519970       tDB=    11.6150058 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40264 ---- delta_t= 0.0072621 --*
| E(kin)+E(poten)=      3521.711 E(kin)=      2162.586 temperature=   3149.821 |
|   E(poten)=  1359.1240585       grad=    12.6277006      ANGL=    56.4836429 |
|       BOND=     2.8472558       CDIH=   111.6798801      HBDA=     1.9809265 |
|       IMPR=   369.4733295        VDW=     0.0000000   eefxpot=   -42.3321495 |
|      hbond=    18.5728742        noe=   828.8092815       tDB=    11.6090174 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072621 --*
| E(kin)+E(poten)=      3533.023 E(kin)=      2162.586 temperature=   3149.821 |
|   E(poten)=  1370.4366057       grad=    12.6751667      ANGL=    56.6701165 |
|       BOND=     2.8472558       CDIH=   111.6798801      HBDA=     1.9809265 |
|       IMPR=   372.5462317        VDW=     0.0000000   eefxpot=   -42.6842251 |
|      hbond=    18.5728742        noe=   836.9224537       tDB=    11.9010922 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40404 ---- delta_t= 0.0060666 --*
| E(kin)+E(poten)=      3460.074 E(kin)=      2134.939 temperature=   3109.553 |
|   E(poten)=  1325.1342119       grad=    12.8837508      ANGL=    50.3364771 |
|       BOND=     2.7783595       CDIH=   110.9164162      HBDA=     0.0235115 |
|       IMPR=   338.4678239        VDW=     0.0000000   eefxpot=   -25.6395670 |
|      hbond=    10.4891287        noe=   826.0206866       tDB=    11.7413755 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060666 --*
| E(kin)+E(poten)=      3471.223 E(kin)=      2134.939 temperature=   3109.553 |
|   E(poten)=  1336.2833202       grad=    12.9338638      ANGL=    50.5026552 |
|       BOND=     2.7783595       CDIH=   110.9164162      HBDA=     0.0235115 |
|       IMPR=   341.2829367        VDW=     0.0000000   eefxpot=   -25.8528171 |
|      hbond=    10.4891287        noe=   834.1063489       tDB=    12.0367807 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40466 ---- delta_t= 0.0054407 --*
| E(kin)+E(poten)=      3512.897 E(kin)=      2155.305 temperature=   3139.216 |
|   E(poten)=  1357.5921724       grad=    11.9102750      ANGL=    48.1571564 |
|       BOND=     3.6509606       CDIH=    89.4253738      HBDA=     2.0290861 |
|       IMPR=   413.2840592        VDW=     0.0000000   eefxpot=   -60.6031078 |
|      hbond=     6.8384099        noe=   842.7301254       tDB=    12.0801088 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054407 --*
| E(kin)+E(poten)=      3524.543 E(kin)=      2155.305 temperature=   3139.216 |
|   E(poten)=  1369.2374679       grad=    11.9604868      ANGL=    48.3161476 |
|       BOND=     3.6509606       CDIH=    89.4253738      HBDA=     2.0290861 |
|       IMPR=   416.7213000        VDW=     0.0000000   eefxpot=   -61.1071376 |
|      hbond=     6.8384099        noe=   850.9792912       tDB=    12.3840363 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40144 ---- delta_t= 0.0052121 --*
| E(kin)+E(poten)=      3527.430 E(kin)=      2134.397 temperature=   3108.762 |
|   E(poten)=  1393.0335519       grad=    13.1785976      ANGL=    65.4739444 |
|       BOND=     5.2638345       CDIH=   151.0746420      HBDA=     2.8277716 |
|       IMPR=   392.5369675        VDW=     0.0000000   eefxpot=  -121.2326474 |
|      hbond=    35.9874991        noe=   848.6909485       tDB=    12.4105917 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052121 --*
| E(kin)+E(poten)=      3538.523 E(kin)=      2134.397 temperature=   3108.762 |
|   E(poten)=  1404.1262322       grad=    13.2208397      ANGL=    65.6901004 |
|       BOND=     5.2638345       CDIH=   151.0746420      HBDA=     2.8277716 |
|       IMPR=   395.8016081        VDW=     0.0000000   eefxpot=  -122.2409117 |
|      hbond=    35.9874991        noe=   856.9988539       tDB=    12.7228343 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40609 ---- delta_t= 0.0068539 --*
| E(kin)+E(poten)=      3529.935 E(kin)=      2125.052 temperature=   3095.152 |
|   E(poten)=  1404.8829797       grad=    14.3282509      ANGL=    86.7980996 |
|       BOND=     6.4320572       CDIH=   125.2622700      HBDA=     2.5854050 |
|       IMPR=   421.3576962        VDW=     0.0000000   eefxpot=   -65.6739843 |
|      hbond=     9.8587222        noe=   805.5783031       tDB=    12.6844108 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068539 --*
| E(kin)+E(poten)=      3541.385 E(kin)=      2125.052 temperature=   3095.152 |
|   E(poten)=  1416.3325984       grad=    14.3760377      ANGL=    87.0846629 |
|       BOND=     6.4320572       CDIH=   125.2622700      HBDA=     2.5854050 |
|       IMPR=   424.8623786        VDW=     0.0000000   eefxpot=   -66.2202339 |
|      hbond=     9.8587222        noe=   813.4637949       tDB=    13.0035415 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40337 ---- delta_t=  0.006755 --*
| E(kin)+E(poten)=      3547.157 E(kin)=      2094.653 temperature=   3050.875 |
|   E(poten)=  1452.5044972       grad=    14.0148725      ANGL=    71.8186619 |
|       BOND=     5.6868734       CDIH=   123.5699927      HBDA=     3.2483483 |
|       IMPR=   405.6600007        VDW=     0.0000000   eefxpot=   -32.1533754 |
|      hbond=     8.7147477        noe=   852.8025393       tDB=    13.1567087 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006755 --*
| E(kin)+E(poten)=      3559.180 E(kin)=      2094.653 temperature=   3050.875 |
|   E(poten)=  1464.5272012       grad=    14.0646724      ANGL=    72.0557744 |
|       BOND=     5.6868734       CDIH=   123.5699927      HBDA=     3.2483483 |
|       IMPR=   409.0339081        VDW=     0.0000000   eefxpot=   -32.4207977 |
|      hbond=     8.7147477        noe=   861.1506313       tDB=    13.4877229 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40199 ---- delta_t= 0.0059349 --*
| E(kin)+E(poten)=      3426.895 E(kin)=      2088.909 temperature=   3042.509 |
|   E(poten)=  1337.9866984       grad=    14.8958761      ANGL=    35.8330837 |
|       BOND=    25.0137840       CDIH=   125.1495344      HBDA=    10.6124402 |
|       IMPR=   343.9118382        VDW=     0.0000000   eefxpot=   -68.2645384 |
|      hbond=    12.9320077        noe=   839.4093551       tDB=    13.3891934 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059349 --*
| E(kin)+E(poten)=      3437.860 E(kin)=      2088.909 temperature=   3042.509 |
|   E(poten)=  1348.9508908       grad=    14.9421377      ANGL=    35.9513808 |
|       BOND=    25.0137840       CDIH=   125.1495344      HBDA=    10.6124402 |
|       IMPR=   346.7720698        VDW=     0.0000000   eefxpot=   -68.8322780 |
|      hbond=    12.9320077        noe=   847.6258946       tDB=    13.7260572 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40046 ---- delta_t= 0.0073317 --*
| E(kin)+E(poten)=      3415.065 E(kin)=      2097.479 temperature=   3054.991 |
|   E(poten)=  1317.5862466       grad=    13.0551542      ANGL=    48.6649974 |
|       BOND=     8.1472944       CDIH=   138.9203709      HBDA=     0.0586874 |
|       IMPR=   356.3948194        VDW=     0.0000000   eefxpot=   -67.8725430 |
|      hbond=     2.4655526        noe=   817.1912427       tDB=    13.6158248 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073317 --*
| E(kin)+E(poten)=      3425.967 E(kin)=      2097.479 temperature=   3054.991 |
|   E(poten)=  1328.4885287       grad=    13.0943535      ANGL=    48.8256668 |
|       BOND=     8.1472944       CDIH=   138.9203709      HBDA=     0.0586874 |
|       IMPR=   359.3590794        VDW=     0.0000000   eefxpot=   -68.4370626 |
|      hbond=     2.4655526        noe=   825.1905515       tDB=    13.9583883 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40578 ---- delta_t= 0.0059997 --*
| E(kin)+E(poten)=      3509.902 E(kin)=      2038.397 temperature=   2968.938 |
|   E(poten)=  1471.5055220       grad=    15.6274856      ANGL=    62.0132925 |
|       BOND=     9.2841920       CDIH=   206.8914502      HBDA=     1.3531285 |
|       IMPR=   420.4659084        VDW=     0.0000000   eefxpot=   -64.5127010 |
|      hbond=    27.1187797        noe=   794.7921337       tDB=    14.0993379 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059997 --*
| E(kin)+E(poten)=      3521.202 E(kin)=      2038.397 temperature=   2968.938 |
|   E(poten)=  1482.8054240       grad=    15.6718179      ANGL=    62.2180284 |
|       BOND=     9.2841920       CDIH=   206.8914502      HBDA=     1.3531285 |
|       IMPR=   423.9627674        VDW=     0.0000000   eefxpot=   -65.0492292 |
|      hbond=    27.1187797        noe=   802.5722372       tDB=    14.4540697 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40459 ---- delta_t= 0.0064027 --*
| E(kin)+E(poten)=      3378.508 E(kin)=      2068.933 temperature=   3013.414 |
|   E(poten)=  1309.5746553       grad=    13.4637770      ANGL=    62.6158354 |
|       BOND=     4.7528919       CDIH=   145.1483433      HBDA=     0.0000000 |
|       IMPR=   418.5856660        VDW=     0.0000000   eefxpot=  -104.7515032 |
|      hbond=     4.8686888        noe=   763.7442542       tDB=    14.6104789 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064027 --*
| E(kin)+E(poten)=      3389.169 E(kin)=      2068.933 temperature=   3013.414 |
|   E(poten)=  1320.2356004       grad=    13.5076488      ANGL=    62.8225548 |
|       BOND=     4.7528919       CDIH=   145.1483433      HBDA=     0.0000000 |
|       IMPR=   422.0672660        VDW=     0.0000000   eefxpot=  -105.6227773 |
|      hbond=     4.8686888        noe=   771.2205667       tDB=    14.9780662 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=    0.4041 ---- delta_t= 0.0059068 --*
| E(kin)+E(poten)=      3422.104 E(kin)=      2060.281 temperature=   3000.812 |
|   E(poten)=  1361.8227550       grad=    15.0790147      ANGL=    50.4439979 |
|       BOND=     0.9675479       CDIH=   216.6607425      HBDA=     0.0000000 |
|       IMPR=   355.5015777        VDW=     0.0000000   eefxpot=   -45.4910970 |
|      hbond=     6.2524685        noe=   762.5213509       tDB=    14.9661667 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059068 --*
| E(kin)+E(poten)=      3432.689 E(kin)=      2060.281 temperature=   3000.812 |
|   E(poten)=  1372.4082594       grad=    15.1183008      ANGL=    50.6105379 |
|       BOND=     0.9675479       CDIH=   216.6607425      HBDA=     0.0000000 |
|       IMPR=   358.4583309        VDW=     0.0000000   eefxpot=   -45.8694524 |
|      hbond=     6.2524685        noe=   769.9853771       tDB=    15.3427070 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40218 ---- delta_t= 0.0068514 --*
| E(kin)+E(poten)=      3363.439 E(kin)=      2028.074 temperature=   2953.902 |
|   E(poten)=  1335.3650205       grad=    15.0427737      ANGL=    49.1789958 |
|       BOND=     7.8871719       CDIH=   197.6887814      HBDA=     4.1850929 |
|       IMPR=   322.9162742        VDW=     0.0000000   eefxpot=   -33.0447928 |
|      hbond=     5.4468979        noe=   765.7625438       tDB=    15.3440555 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068514 --*
| E(kin)+E(poten)=      3373.894 E(kin)=      2028.074 temperature=   2953.902 |
|   E(poten)=  1345.8202756       grad=    15.0814541      ANGL=    49.3413515 |
|       BOND=     7.8871719       CDIH=   197.6887814      HBDA=     4.1850929 |
|       IMPR=   325.6019316        VDW=     0.0000000   eefxpot=   -33.3196226 |
|      hbond=     5.4468979        noe=   773.2585690       tDB=    15.7301021 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40602 ---- delta_t= 0.0060968 --*
| E(kin)+E(poten)=      3386.149 E(kin)=      2044.208 temperature=   2977.401 |
|   E(poten)=  1341.9416837       grad=    14.5050476      ANGL=    76.6201820 |
|       BOND=     2.2396701       CDIH=   152.1390242      HBDA=     0.1236566 |
|       IMPR=   373.9572035        VDW=     0.0000000   eefxpot=   -72.2916303 |
|      hbond=    32.5968231        noe=   761.1090320       tDB=    15.4477226 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060968 --*
| E(kin)+E(poten)=      3396.750 E(kin)=      2044.208 temperature=   2977.401 |
|   E(poten)=  1352.5424785       grad=    14.5564665      ANGL=    76.8731482 |
|       BOND=     2.2396701       CDIH=   152.1390242      HBDA=     0.1236566 |
|       IMPR=   377.0673252        VDW=     0.0000000   eefxpot=   -72.8928642 |
|      hbond=    32.5968231        noe=   768.5593195       tDB=    15.8363759 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40306 ---- delta_t= 0.0054886 --*
| E(kin)+E(poten)=      3324.471 E(kin)=      2046.354 temperature=   2980.528 |
|   E(poten)=  1278.1167467       grad=    13.3731046      ANGL=    47.8128319 |
|       BOND=     2.8842622       CDIH=   125.8031383      HBDA=     0.0102974 |
|       IMPR=   426.1086028        VDW=     0.0000000   eefxpot=  -122.6088276 |
|      hbond=    32.5054741        noe=   749.5507523       tDB=    16.0502154 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054886 --*
| E(kin)+E(poten)=      3334.894 E(kin)=      2046.354 temperature=   2980.528 |
|   E(poten)=  1288.5397914       grad=    13.4219794      ANGL=    47.9706777 |
|       BOND=     2.8842622       CDIH=   125.8031383      HBDA=     0.0102974 |
|       IMPR=   429.6527707        VDW=     0.0000000   eefxpot=  -123.6286293 |
|      hbond=    32.5054741        noe=   756.8877726       tDB=    16.4540278 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40654 ---- delta_t= 0.0068343 --*
| E(kin)+E(poten)=      3252.064 E(kin)=      2032.811 temperature=   2960.802 |
|   E(poten)=  1219.2525892       grad=    12.3042943      ANGL=    44.2142925 |
|       BOND=     2.0315646       CDIH=   115.7792795      HBDA=     6.2708360 |
|       IMPR=   346.0497199        VDW=     0.0000000   eefxpot=   -51.8976581 |
|      hbond=    15.3285649        noe=   725.0337375       tDB=    16.4422523 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068343 --*
| E(kin)+E(poten)=      3262.167 E(kin)=      2032.811 temperature=   2960.802 |
|   E(poten)=  1229.3558880       grad=    12.3504534      ANGL=    44.3602657 |
|       BOND=     2.0315646       CDIH=   115.7792795      HBDA=     6.2708360 |
|       IMPR=   348.9278090        VDW=     0.0000000   eefxpot=   -52.3292899 |
|      hbond=    15.3285649        noe=   732.1309305       tDB=    16.8559276 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40186 ---- delta_t= 0.0075155 --*
| E(kin)+E(poten)=      3246.483 E(kin)=      2025.290 temperature=   2949.847 |
|   E(poten)=  1221.1933039       grad=    12.2125899      ANGL=    56.8724999 |
|       BOND=     6.1862477       CDIH=    89.1215736      HBDA=     0.6278017 |
|       IMPR=   316.7467990        VDW=     0.0000000   eefxpot=   -91.4836726 |
|      hbond=    21.3480588        noe=   805.0505377       tDB=    16.7234581 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075155 --*
| E(kin)+E(poten)=      3256.846 E(kin)=      2025.290 temperature=   2949.847 |
|   E(poten)=  1231.5559013       grad=    12.2587494      ANGL=    57.0602591 |
|       BOND=     6.1862477       CDIH=    89.1215736      HBDA=     0.6278017 |
|       IMPR=   319.3810481        VDW=     0.0000000   eefxpot=   -92.2445036 |
|      hbond=    21.3480588        noe=   812.9312071       tDB=    17.1442088 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40183 ---- delta_t= 0.0069979 --*
| E(kin)+E(poten)=      3219.171 E(kin)=      2018.331 temperature=   2939.711 |
|   E(poten)=  1200.8404141       grad=    12.8997780      ANGL=    52.7046158 |
|       BOND=     3.1141412       CDIH=   133.8521491      HBDA=     1.2447302 |
|       IMPR=   328.3633133        VDW=     0.0000000   eefxpot=  -137.9105050 |
|      hbond=    21.2150136        noe=   781.0769455       tDB=    17.1800103 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069979 --*
| E(kin)+E(poten)=      3229.007 E(kin)=      2018.331 temperature=   2939.711 |
|   E(poten)=  1210.6764983       grad=    12.9401675      ANGL=    52.8786201 |
|       BOND=     3.1141412       CDIH=   133.8521491      HBDA=     1.2447302 |
|       IMPR=   331.0945296        VDW=     0.0000000   eefxpot=  -139.0575985 |
|      hbond=    21.2150136        noe=   788.7226652       tDB=    17.6122477 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40585 ---- delta_t= 0.0071663 --*
| E(kin)+E(poten)=      3254.751 E(kin)=      1978.239 temperature=   2881.317 |
|   E(poten)=  1276.5120084       grad=    14.0744300      ANGL=    53.1663547 |
|       BOND=     1.7490811       CDIH=   131.7740102      HBDA=     0.1102275 |
|       IMPR=   442.3853358        VDW=     0.0000000   eefxpot=   -88.9626572 |
|      hbond=    13.4402004        noe=   705.1988350       tDB=    17.6506210 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071663 --*
| E(kin)+E(poten)=      3265.212 E(kin)=      1978.239 temperature=   2881.317 |
|   E(poten)=  1286.9739458       grad=    14.1267131      ANGL=    53.3418863 |
|       BOND=     1.7490811       CDIH=   131.7740102      HBDA=     0.1102275 |
|       IMPR=   446.0645692        VDW=     0.0000000   eefxpot=   -89.7025425 |
|      hbond=    13.4402004        noe=   712.1018132       tDB=    18.0947004 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40627 ---- delta_t= 0.0065306 --*
| E(kin)+E(poten)=      3260.379 E(kin)=      1956.738 temperature=   2850.001 |
|   E(poten)=  1303.6405942       grad=    14.5270792      ANGL=    66.6892653 |
|       BOND=     5.9440994       CDIH=   139.0932973      HBDA=     0.2926624 |
|       IMPR=   397.3248849        VDW=     0.0000000   eefxpot=   -40.4682478 |
|      hbond=    25.9401564        noe=   690.6670982       tDB=    18.1573783 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065306 --*
| E(kin)+E(poten)=      3270.784 E(kin)=      1956.738 temperature=   2850.001 |
|   E(poten)=  1314.0462250       grad=    14.5772377      ANGL=    66.9094307 |
|       BOND=     5.9440994       CDIH=   139.0932973      HBDA=     0.2926624 |
|       IMPR=   400.6293355        VDW=     0.0000000   eefxpot=   -40.8048120 |
|      hbond=    25.9401564        noe=   697.4278487       tDB=    18.6142066 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40554 ---- delta_t= 0.0068165 --*
| E(kin)+E(poten)=      3193.630 E(kin)=      1994.049 temperature=   2904.345 |
|   E(poten)=  1199.5801896       grad=    13.8012077      ANGL=    59.8921064 |
|       BOND=     5.7667646       CDIH=    83.5739344      HBDA=     0.8466428 |
|       IMPR=   463.0666581        VDW=     0.0000000   eefxpot=  -105.0101429 |
|      hbond=     5.0369641        noe=   668.1394322       tDB=    18.2678299 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068165 --*
| E(kin)+E(poten)=      3203.806 E(kin)=      1994.049 temperature=   2904.345 |
|   E(poten)=  1209.7561050       grad=    13.8634716      ANGL=    60.0898310 |
|       BOND=     5.7667646       CDIH=    83.5739344      HBDA=     0.8466428 |
|       IMPR=   466.9181947        VDW=     0.0000000   eefxpot=  -105.8835602 |
|      hbond=     5.0369641        noe=   674.6798982       tDB=    18.7274353 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40184 ---- delta_t= 0.0064134 --*
| E(kin)+E(poten)=      3142.201 E(kin)=      1960.664 temperature=   2855.720 |
|   E(poten)=  1181.5362710       grad=    12.7233918      ANGL=    55.1194730 |
|       BOND=    14.4941874       CDIH=    70.8315295      HBDA=     0.8574347 |
|       IMPR=   388.2871731        VDW=     0.0000000   eefxpot=  -123.3436662 |
|      hbond=    24.1010987        noe=   732.3368856       tDB=    18.8521552 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064134 --*
| E(kin)+E(poten)=      3152.229 E(kin)=      1960.664 temperature=   2855.720 |
|   E(poten)=  1191.5645436       grad=    12.7778095      ANGL=    55.3014504 |
|       BOND=    14.4941874       CDIH=    70.8315295      HBDA=     0.8574347 |
|       IMPR=   391.5165267        VDW=     0.0000000   eefxpot=  -124.3695056 |
|      hbond=    24.1010987        noe=   739.5053590       tDB=    19.3264627 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=    0.4071 ---- delta_t= 0.0080259 --*
| E(kin)+E(poten)=      3197.086 E(kin)=      1964.111 temperature=   2860.741 |
|   E(poten)=  1232.9741618       grad=    13.2289314      ANGL=    59.0855226 |
|       BOND=    14.6764224       CDIH=    86.1269710      HBDA=     0.0000000 |
|       IMPR=   411.9591339        VDW=     0.0000000   eefxpot=  -120.5963561 |
|      hbond=     9.6875156        noe=   752.6505985       tDB=    19.3843539 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0080259 --*
| E(kin)+E(poten)=      3207.559 E(kin)=      1964.111 temperature=   2860.741 |
|   E(poten)=  1243.4478009       grad=    13.2823289      ANGL=    59.2805889 |
|       BOND=    14.6764224       CDIH=    86.1269710      HBDA=     0.0000000 |
|       IMPR=   415.3854571        VDW=     0.0000000   eefxpot=  -121.5993733 |
|      hbond=     9.6875156        noe=   760.0181688       tDB=    19.8720505 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40267 ---- delta_t= 0.0070609 --*
| E(kin)+E(poten)=      3261.721 E(kin)=      1948.038 temperature=   2837.329 |
|   E(poten)=  1313.6830946       grad=    13.3217326      ANGL=    50.5592695 |
|       BOND=     7.3824114       CDIH=   111.9655481      HBDA=    11.5448019 |
|       IMPR=   377.1881692        VDW=     0.0000000   eefxpot=  -112.2361795 |
|      hbond=    23.8572151        noe=   823.3274949       tDB=    20.0943639 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070609 --*
| E(kin)+E(poten)=      3272.656 E(kin)=      1948.038 temperature=   2837.329 |
|   E(poten)=  1324.6185545       grad=    13.3703342      ANGL=    50.7261915 |
|       BOND=     7.3824114       CDIH=   111.9655481      HBDA=    11.5448019 |
|       IMPR=   380.3251658        VDW=     0.0000000   eefxpot=  -113.1696248 |
|      hbond=    23.8572151        noe=   831.3869204       tDB=    20.5999250 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40612 ---- delta_t= 0.0070686 --*
| E(kin)+E(poten)=      3272.845 E(kin)=      1966.744 temperature=   2864.575 |
|   E(poten)=  1306.1006015       grad=    13.4251012      ANGL=    51.0654089 |
|       BOND=     9.5237092       CDIH=   117.4794327      HBDA=     0.0556524 |
|       IMPR=   430.7362707        VDW=     0.0000000   eefxpot=  -167.3902987 |
|      hbond=    13.9666146        noe=   830.1206693       tDB=    20.5431425 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070686 --*
| E(kin)+E(poten)=      3283.846 E(kin)=      1966.744 temperature=   2864.575 |
|   E(poten)=  1317.1022451       grad=    13.4757099      ANGL=    51.2339939 |
|       BOND=     9.5237092       CDIH=   117.4794327      HBDA=     0.0556524 |
|       IMPR=   434.3187811        VDW=     0.0000000   eefxpot=  -168.7825137 |
|      hbond=    13.9666146        noe=   838.2465823       tDB=    21.0599926 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40132 ---- delta_t= 0.0065845 --*
| E(kin)+E(poten)=      3258.241 E(kin)=      1934.798 temperature=   2818.045 |
|   E(poten)=  1323.4426278       grad=    13.2502871      ANGL=    54.1276170 |
|       BOND=     5.1869560       CDIH=   129.5401879      HBDA=     0.0000000 |
|       IMPR=   377.6652971        VDW=     0.0000000   eefxpot=  -132.1441150 |
|      hbond=    13.9124083        noe=   854.2319059       tDB=    20.9223706 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065845 --*
| E(kin)+E(poten)=      3269.350 E(kin)=      1934.798 temperature=   2818.045 |
|   E(poten)=  1334.5516213       grad=    13.2974174      ANGL=    54.3063237 |
|       BOND=     5.1869560       CDIH=   129.5401879      HBDA=     0.0000000 |
|       IMPR=   380.8063343        VDW=     0.0000000   eefxpot=  -133.2431559 |
|      hbond=    13.9124083        noe=   862.5938014       tDB=    21.4487655 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40401 ---- delta_t= 0.0065974 --*
| E(kin)+E(poten)=      3158.094 E(kin)=      1912.774 temperature=   2785.967 |
|   E(poten)=  1245.3207736       grad=    13.9719802      ANGL=    61.7191345 |
|       BOND=     6.0542833       CDIH=   125.3424406      HBDA=     0.0000000 |
|       IMPR=   375.9928069        VDW=     0.0000000   eefxpot=  -132.7560182 |
|      hbond=     7.9734725        noe=   779.2857260       tDB=    21.7089281 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065974 --*
| E(kin)+E(poten)=      3168.496 E(kin)=      1912.774 temperature=   2785.967 |
|   E(poten)=  1255.7220291       grad=    14.0195271      ANGL=    61.9228911 |
|       BOND=     6.0542833       CDIH=   125.3424406      HBDA=     0.0000000 |
|       IMPR=   379.1201278        VDW=     0.0000000   eefxpot=  -133.8602167 |
|      hbond=     7.9734725        noe=   786.9139225       tDB=    22.2551080 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=    0.4038 ---- delta_t= 0.0051921 --*
| E(kin)+E(poten)=      3230.408 E(kin)=      1915.756 temperature=   2790.310 |
|   E(poten)=  1314.6517567       grad=    15.0856068      ANGL=    70.4420055 |
|       BOND=     0.5387168       CDIH=   145.6596505      HBDA=     0.0000000 |
|       IMPR=   444.0231831        VDW=     0.0000000   eefxpot=  -103.1351815 |
|      hbond=    17.9372265        noe=   716.9954839       tDB=    22.1906719 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051921 --*
| E(kin)+E(poten)=      3241.052 E(kin)=      1915.756 temperature=   2790.310 |
|   E(poten)=  1325.2962945       grad=    15.1483173      ANGL=    70.6745701 |
|       BOND=     0.5387168       CDIH=   145.6596505      HBDA=     0.0000000 |
|       IMPR=   447.7160395        VDW=     0.0000000   eefxpot=  -103.9929372 |
|      hbond=    17.9372265        noe=   724.0140516       tDB=    22.7489767 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40399 ---- delta_t= 0.0063572 --*
| E(kin)+E(poten)=      3090.443 E(kin)=      1886.711 temperature=   2748.006 |
|   E(poten)=  1203.7320300       grad=    14.4351503      ANGL=    42.0007465 |
|       BOND=     2.1449395       CDIH=   136.0830190      HBDA=     5.1382305 |
|       IMPR=   380.5713091        VDW=     0.0000000   eefxpot=   -58.4597757 |
|      hbond=     4.1767146        noe=   669.5036311       tDB=    22.5732155 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063572 --*
| E(kin)+E(poten)=      3100.382 E(kin)=      1886.711 temperature=   2748.006 |
|   E(poten)=  1213.6713073       grad=    14.4887285      ANGL=    42.1394083 |
|       BOND=     2.1449395       CDIH=   136.0830190      HBDA=     5.1382305 |
|       IMPR=   383.7366880        VDW=     0.0000000   eefxpot=   -58.9460114 |
|      hbond=     4.1767146        noe=   676.0571776       tDB=    23.1411412 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40442 ---- delta_t= 0.0060232 --*
| E(kin)+E(poten)=      3147.931 E(kin)=      1881.482 temperature=   2740.390 |
|   E(poten)=  1266.4488789       grad=    14.9089579      ANGL=    62.5042846 |
|       BOND=     2.3456293       CDIH=   133.3373442      HBDA=     1.4380958 |
|       IMPR=   493.3611973        VDW=     0.0000000   eefxpot=  -116.7119585 |
|      hbond=     5.4521037        noe=   661.6135257       tDB=    23.1086568 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060232 --*
| E(kin)+E(poten)=      3158.328 E(kin)=      1881.482 temperature=   2740.390 |
|   E(poten)=  1276.8456974       grad=    14.9694342      ANGL=    62.7106422 |
|       BOND=     2.3456293       CDIH=   133.3373442      HBDA=     1.4380958 |
|       IMPR=   497.4644182        VDW=     0.0000000   eefxpot=  -117.6826367 |
|      hbond=     5.4521037        noe=   668.0900452       tDB=    23.6900555 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40313 ---- delta_t= 0.0074845 --*
| E(kin)+E(poten)=      3092.777 E(kin)=      1878.466 temperature=   2735.997 |
|   E(poten)=  1214.3108110       grad=    14.5395449      ANGL=    61.6986687 |
|       BOND=     6.9886899       CDIH=   169.1750271      HBDA=     2.4611896 |
|       IMPR=   430.3613247        VDW=     0.0000000   eefxpot=  -115.4693819 |
|      hbond=     6.5903348        noe=   628.5080483       tDB=    23.9969097 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074845 --*
| E(kin)+E(poten)=      3102.355 E(kin)=      1878.466 temperature=   2735.997 |
|   E(poten)=  1223.8894321       grad=    14.5894114      ANGL=    61.9023567 |
|       BOND=     6.9886899       CDIH=   169.1750271      HBDA=     2.4611896 |
|       IMPR=   433.9406291        VDW=     0.0000000   eefxpot=  -116.4297378 |
|      hbond=     6.5903348        noe=   634.6602884       tDB=    24.6006543 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40492 ---- delta_t= 0.0055769 --*
| E(kin)+E(poten)=      3063.097 E(kin)=      1918.902 temperature=   2794.892 |
|   E(poten)=  1144.1953282       grad=    13.7408293      ANGL=    29.3264313 |
|       BOND=    10.4525881       CDIH=   132.8311534      HBDA=     0.0000000 |
|       IMPR=   449.1926111        VDW=     0.0000000   eefxpot=  -116.1400741 |
|      hbond=    14.0499763        noe=   599.8560850       tDB=    24.6265571 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055769 --*
| E(kin)+E(poten)=      3072.455 E(kin)=      1918.902 temperature=   2794.892 |
|   E(poten)=  1153.5536422       grad=    13.7902018      ANGL=    29.4232539 |
|       BOND=    10.4525881       CDIH=   132.8311534      HBDA=     0.0000000 |
|       IMPR=   452.9286000        VDW=     0.0000000   eefxpot=  -117.1060250 |
|      hbond=    14.0499763        noe=   605.7279501       tDB=    25.2461453 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40203 ---- delta_t= 0.0069603 --*
| E(kin)+E(poten)=      3032.538 E(kin)=      1867.438 temperature=   2719.936 |
|   E(poten)=  1165.0998620       grad=    14.0001971      ANGL=    39.6113371 |
|       BOND=     5.2736649       CDIH=   147.5983560      HBDA=     0.1014683 |
|       IMPR=   399.6061091        VDW=     0.0000000   eefxpot=  -110.4725489 |
|      hbond=    16.1098817        noe=   642.1453825       tDB=    25.1262113 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069603 --*
| E(kin)+E(poten)=      3041.992 E(kin)=      1867.438 temperature=   2719.936 |
|   E(poten)=  1174.5534680       grad=    14.0524747      ANGL=    39.7421147 |
|       BOND=     5.2736649       CDIH=   147.5983560      HBDA=     0.1014683 |
|       IMPR=   402.9297526        VDW=     0.0000000   eefxpot=  -111.3913821 |
|      hbond=    16.1098817        noe=   648.4312421       tDB=    25.7583698 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40106 ---- delta_t= 0.0063218 --*
| E(kin)+E(poten)=      2958.297 E(kin)=      1851.298 temperature=   2696.427 |
|   E(poten)=  1106.9984463       grad=    12.7117921      ANGL=    52.6404374 |
|       BOND=     1.7430802       CDIH=    83.5947658      HBDA=     0.0000000 |
|       IMPR=   418.5798880        VDW=     0.0000000   eefxpot=  -150.1300464 |
|      hbond=     5.5029036        noe=   669.8262566       tDB=    25.2411611 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063218 --*
| E(kin)+E(poten)=      2967.895 E(kin)=      1851.298 temperature=   2696.427 |
|   E(poten)=  1116.5967398       grad=    12.7754058      ANGL=    52.8142168 |
|       BOND=     1.7430802       CDIH=    83.5947658      HBDA=     0.0000000 |
|       IMPR=   422.0611783        VDW=     0.0000000   eefxpot=  -151.3786641 |
|      hbond=     5.5029036        noe=   676.3830467       tDB=    25.8762125 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4061 ---- delta_t= 0.0065304 --*
| E(kin)+E(poten)=      3166.468 E(kin)=      1868.318 temperature=   2721.216 |
|   E(poten)=  1298.1498457       grad=    13.5314634      ANGL=    67.6237221 |
|       BOND=     1.3462720       CDIH=    80.6435913      HBDA=     1.4803554 |
|       IMPR=   459.3616183        VDW=     0.0000000   eefxpot=   -83.6981045 |
|      hbond=    22.7638333        noe=   722.1663835       tDB=    26.4621744 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065304 --*
| E(kin)+E(poten)=      3177.550 E(kin)=      1868.318 temperature=   2721.216 |
|   E(poten)=  1309.2325474       grad=    13.5980210      ANGL=    67.8469861 |
|       BOND=     1.3462720       CDIH=    80.6435913      HBDA=     1.4803554 |
|       IMPR=   463.1821964        VDW=     0.0000000   eefxpot=   -84.3942340 |
|      hbond=    22.7638333        noe=   729.2356032       tDB=    27.1279437 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40289 ---- delta_t= 0.0076502 --*
| E(kin)+E(poten)=      3080.524 E(kin)=      1856.315 temperature=   2703.734 |
|   E(poten)=  1224.2086207       grad=    12.8148233      ANGL=    53.5063320 |
|       BOND=     4.6764572       CDIH=    90.8127785      HBDA=     1.6758891 |
|       IMPR=   406.9796004        VDW=     0.0000000   eefxpot=   -87.0702829 |
|      hbond=     5.4380119        noe=   721.1548728       tDB=    27.0349617 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076502 --*
| E(kin)+E(poten)=      3091.100 E(kin)=      1856.315 temperature=   2703.734 |
|   E(poten)=  1234.7852011       grad=    12.8755361      ANGL=    53.6829793 |
|       BOND=     4.6764572       CDIH=    90.8127785      HBDA=     1.6758891 |
|       IMPR=   410.3643743        VDW=     0.0000000   eefxpot=   -87.7944303 |
|      hbond=     5.4380119        noe=   728.2139945       tDB=    27.7151464 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40374 ---- delta_t= 0.0046511 --*
| E(kin)+E(poten)=      2926.647 E(kin)=      1848.419 temperature=   2692.234 |
|   E(poten)=  1078.2276760       grad=    12.0029975      ANGL=    49.8969380 |
|       BOND=     3.4958575       CDIH=    81.5079536      HBDA=     1.3965159 |
|       IMPR=   341.5414800        VDW=     0.0000000   eefxpot=  -165.9143375 |
|      hbond=    14.8940436        noe=   724.0183069       tDB=    27.3909181 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0046511 --*
| E(kin)+E(poten)=      2936.049 E(kin)=      1848.419 temperature=   2692.234 |
|   E(poten)=  1087.6295139       grad=    12.0584851      ANGL=    50.0616708 |
|       BOND=     3.4958575       CDIH=    81.5079536      HBDA=     1.3965159 |
|       IMPR=   344.3821119        VDW=     0.0000000   eefxpot=  -167.2942623 |
|      hbond=    14.8940436        noe=   731.1055612       tDB=    28.0800617 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40642 ---- delta_t= 0.0069195 --*
| E(kin)+E(poten)=      2966.729 E(kin)=      1859.615 temperature=   2708.540 |
|   E(poten)=  1107.1148166       grad=    11.9819856      ANGL=    35.2920734 |
|       BOND=     0.4587446       CDIH=    91.3333821      HBDA=     0.0000000 |
|       IMPR=   367.0473543        VDW=     0.0000000   eefxpot=  -157.7023960 |
|      hbond=    11.9903321        noe=   730.7958121       tDB=    27.8995139 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069195 --*
| E(kin)+E(poten)=      2976.443 E(kin)=      1859.615 temperature=   2708.540 |
|   E(poten)=  1116.8280591       grad=    12.0374575      ANGL=    35.4085888 |
|       BOND=     0.4587446       CDIH=    91.3333821      HBDA=     0.0000000 |
|       IMPR=   370.1002250        VDW=     0.0000000   eefxpot=  -159.0140660 |
|      hbond=    11.9903321        noe=   737.9494155       tDB=    28.6014370 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=    0.4053 ---- delta_t= 0.0071241 --*
| E(kin)+E(poten)=      2917.554 E(kin)=      1788.637 temperature=   2605.161 |
|   E(poten)=  1128.9168601       grad=    14.3835174      ANGL=    81.1514138 |
|       BOND=     3.9434718       CDIH=   122.7366502      HBDA=     0.0000000 |
|       IMPR=   325.0080211        VDW=     0.0000000   eefxpot=  -207.2673611 |
|      hbond=     6.9825344        noe=   767.7803608       tDB=    28.5817692 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071241 --*
| E(kin)+E(poten)=      2927.036 E(kin)=      1788.637 temperature=   2605.161 |
|   E(poten)=  1138.3988692       grad=    14.4333481      ANGL=    81.4193287 |
|       BOND=     3.9434718       CDIH=   122.7366502      HBDA=     0.0000000 |
|       IMPR=   327.7111408        VDW=     0.0000000   eefxpot=  -208.9912216 |
|      hbond=     6.9825344        noe=   775.2960970       tDB=    29.3008680 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40175 ---- delta_t= 0.0070587 --*
| E(kin)+E(poten)=      3014.689 E(kin)=      1833.147 temperature=   2669.990 |
|   E(poten)=  1181.5420537       grad=    13.7342003      ANGL=    41.4958521 |
|       BOND=    14.0718857       CDIH=   119.3041054      HBDA=     1.2120183 |
|       IMPR=   371.8159639        VDW=     0.0000000   eefxpot=  -161.8188829 |
|      hbond=     4.3479920        noe=   761.4673655       tDB=    29.6457537 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070587 --*
| E(kin)+E(poten)=      3024.772 E(kin)=      1833.147 temperature=   2669.990 |
|   E(poten)=  1191.6251526       grad=    13.7848162      ANGL=    41.6328526 |
|       BOND=    14.0718857       CDIH=   119.3041054      HBDA=     1.2120183 |
|       IMPR=   374.9082856        VDW=     0.0000000   eefxpot=  -163.1646994 |
|      hbond=     4.3479920        noe=   768.9210918       tDB=    30.3916206 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40688 ---- delta_t= 0.0073043 --*
| E(kin)+E(poten)=      2979.961 E(kin)=      1829.738 temperature=   2665.024 |
|   E(poten)=  1150.2233387       grad=    14.8602131      ANGL=    48.8332862 |
|       BOND=    16.8030923       CDIH=   165.1393496      HBDA=     0.3304633 |
|       IMPR=   332.6574230        VDW=     0.0000000   eefxpot=  -148.6913161 |
|      hbond=     6.2560802        noe=   698.3998207       tDB=    30.4951396 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073043 --*
| E(kin)+E(poten)=      2989.256 E(kin)=      1829.738 temperature=   2665.024 |
|   E(poten)=  1159.5184826       grad=    14.9049625      ANGL=    48.9945061 |
|       BOND=    16.8030923       CDIH=   165.1393496      HBDA=     0.3304633 |
|       IMPR=   335.4241677        VDW=     0.0000000   eefxpot=  -149.9279965 |
|      hbond=     6.2560802        noe=   705.2364398       tDB=    31.2623800 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=    0.4002 ---- delta_t= 0.0072831 --*
| E(kin)+E(poten)=      2968.208 E(kin)=      1761.587 temperature=   2565.762 |
|   E(poten)=  1206.6214798       grad=    15.4355023      ANGL=    58.5640444 |
|       BOND=    27.9249262       CDIH=   154.5513302      HBDA=     2.6228971 |
|       IMPR=   354.9309210        VDW=     0.0000000   eefxpot=  -160.2484610 |
|      hbond=     4.8558508        noe=   732.2845017       tDB=    31.1354693 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072831 --*
| E(kin)+E(poten)=      2977.972 E(kin)=      1761.587 temperature=   2565.762 |
|   E(poten)=  1216.3854810       grad=    15.4827477      ANGL=    58.7573813 |
|       BOND=    27.9249262       CDIH=   154.5513302      HBDA=     2.6228971 |
|       IMPR=   357.8830155        VDW=     0.0000000   eefxpot=  -161.5813079 |
|      hbond=     4.8558508        noe=   739.4525712       tDB=    31.9188165 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=    0.4015 ---- delta_t= 0.0067501 --*
| E(kin)+E(poten)=      2948.430 E(kin)=      1772.966 temperature=   2582.336 |
|   E(poten)=  1175.4642084       grad=    14.3300358      ANGL=    79.2660514 |
|       BOND=     0.7727289       CDIH=    96.9151561      HBDA=     0.0065991 |
|       IMPR=   425.2932467        VDW=     0.0000000   eefxpot=  -215.1359594 |
|      hbond=    12.7210953        noe=   743.2966231       tDB=    32.3286673 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067501 --*
| E(kin)+E(poten)=      2958.529 E(kin)=      1772.966 temperature=   2582.336 |
|   E(poten)=  1185.5632274       grad=    14.3914195      ANGL=    79.5277488 |
|       BOND=     0.7727289       CDIH=    96.9151561      HBDA=     0.0065991 |
|       IMPR=   428.8304460        VDW=     0.0000000   eefxpot=  -216.9252631 |
|      hbond=    12.7210953        noe=   750.5726766       tDB=    33.1420397 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40749 ---- delta_t= 0.0073641 --*
| E(kin)+E(poten)=      2948.674 E(kin)=      1757.163 temperature=   2559.318 |
|   E(poten)=  1191.5111898       grad=    12.8805667      ANGL=    78.3571251 |
|       BOND=     1.8039101       CDIH=    66.2848768      HBDA=     1.3728820 |
|       IMPR=   438.0183236        VDW=     0.0000000   eefxpot=  -189.9325094 |
|      hbond=     4.3155951        noe=   758.5531784       tDB=    32.7378081 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073641 --*
| E(kin)+E(poten)=      2959.245 E(kin)=      1757.163 temperature=   2559.318 |
|   E(poten)=  1202.0820658       grad=    12.9500314      ANGL=    78.6158202 |
|       BOND=     1.8039101       CDIH=    66.2848768      HBDA=     1.3728820 |
|       IMPR=   441.6612262        VDW=     0.0000000   eefxpot=  -191.5121366 |
|      hbond=     4.3155951        noe=   765.9784439       tDB=    33.5614480 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40469 ---- delta_t= 0.0080274 --*
| E(kin)+E(poten)=      2950.427 E(kin)=      1790.351 temperature=   2607.657 |
|   E(poten)=  1160.0758358       grad=    13.9445607      ANGL=    40.7768828 |
|       BOND=    11.4217213       CDIH=   141.2055247      HBDA=     0.3582393 |
|       IMPR=   366.6682218        VDW=     0.0000000   eefxpot=  -212.9660902 |
|      hbond=     2.7700997        noe=   776.5136323       tDB=    33.3276042 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0080274 --*
| E(kin)+E(poten)=      2960.279 E(kin)=      1790.351 temperature=   2607.657 |
|   E(poten)=  1169.9285020       grad=    13.9927187      ANGL=    40.9115050 |
|       BOND=    11.4217213       CDIH=   141.2055247      HBDA=     0.3582393 |
|       IMPR=   369.7178063        VDW=     0.0000000   eefxpot=  -214.7373320 |
|      hbond=     2.7700997        noe=   784.1148145       tDB=    34.1661233 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40078 ---- delta_t= 0.0080614 --*
| E(kin)+E(poten)=      2870.393 E(kin)=      1759.672 temperature=   2562.973 |
|   E(poten)=  1110.7208777       grad=    14.1160758      ANGL=    71.5427543 |
|       BOND=    15.8022788       CDIH=    97.4377829      HBDA=    14.4668780 |
|       IMPR=   334.2276674        VDW=     0.0000000   eefxpot=  -205.4350837 |
|      hbond=     5.1341678        noe=   743.1619818       tDB=    34.3824504 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0080614 --*
| E(kin)+E(poten)=      2879.840 E(kin)=      1759.672 temperature=   2562.973 |
|   E(poten)=  1120.1679678       grad=    14.1683927      ANGL=    71.7789416 |
|       BOND=    15.8022788       CDIH=    97.4377829      HBDA=    14.4668780 |
|       IMPR=   337.0075110        VDW=     0.0000000   eefxpot=  -207.1437316 |
|      hbond=     5.1341678        noe=   750.4366474       tDB=    35.2474919 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40246 ---- delta_t= 0.0085885 --*
| E(kin)+E(poten)=      2841.578 E(kin)=      1733.330 temperature=   2524.605 |
|   E(poten)=  1108.2483602       grad=    14.0051181      ANGL=    55.6317475 |
|       BOND=    16.5281820       CDIH=    97.0875639      HBDA=     2.4161729 |
|       IMPR=   352.1702693        VDW=     0.0000000   eefxpot=  -164.9759844 |
|      hbond=     3.9502250        noe=   710.5240205       tDB=    34.9161636 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0085885 --*
| E(kin)+E(poten)=      2851.152 E(kin)=      1733.330 temperature=   2524.605 |
|   E(poten)=  1117.8225371       grad=    14.0648132      ANGL=    55.8154218 |
|       BOND=    16.5281820       CDIH=    97.0875639      HBDA=     2.4161729 |
|       IMPR=   355.0992156        VDW=     0.0000000   eefxpot=  -166.3480645 |
|      hbond=     3.9502250        noe=   717.4791913       tDB=    35.7946292 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     53 ---- time=   0.40175 ---- delta_t= 0.0073594 --*
| E(kin)+E(poten)=      2868.400 E(kin)=      1754.596 temperature=   2555.581 |
|   E(poten)=  1113.8033074       grad=    14.0707385      ANGL=    64.8908832 |
|       BOND=    22.4016544       CDIH=    94.4085641      HBDA=     0.6437079 |
|       IMPR=   292.4677376        VDW=     0.0000000   eefxpot=  -207.4690173 |
|      hbond=    20.4370388        noe=   790.2725868       tDB=    35.7501520 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073594 --*
| E(kin)+E(poten)=      2877.956 E(kin)=      1754.596 temperature=   2555.581 |
|   E(poten)=  1123.3597943       grad=    14.1225896      ANGL=    65.1051171 |
|       BOND=    22.4016544       CDIH=    94.4085641      HBDA=     0.6437079 |
|       IMPR=   294.9003440        VDW=     0.0000000   eefxpot=  -209.1946451 |
|      hbond=    20.4370388        noe=   798.0084175       tDB=    36.6495956 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     55 ---- time=   0.40346 ---- delta_t= 0.0067145 --*
| E(kin)+E(poten)=      3029.453 E(kin)=      1729.639 temperature=   2519.229 |
|   E(poten)=  1299.8140449       grad=    15.6658648      ANGL=    68.1025254 |
|       BOND=     5.1356107       CDIH=   164.3304885      HBDA=     0.3724467 |
|       IMPR=   358.0331159        VDW=     0.0000000   eefxpot=  -139.8767322 |
|      hbond=    22.7605966        noe=   783.9649959       tDB=    36.9909974 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067145 --*
| E(kin)+E(poten)=      3040.096 E(kin)=      1729.639 temperature=   2519.229 |
|   E(poten)=  1310.4579157       grad=    15.7310226      ANGL=    68.3273622 |
|       BOND=     5.1356107       CDIH=   164.3304885      HBDA=     0.3724467 |
|       IMPR=   361.0109069        VDW=     0.0000000   eefxpot=  -141.0400985 |
|      hbond=    22.7605966        noe=   791.6389345       tDB=    37.9216681 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40141 ---- delta_t= 0.0066513 --*
| E(kin)+E(poten)=      2884.245 E(kin)=      1745.225 temperature=   2541.931 |
|   E(poten)=  1139.0207236       grad=    13.9822763      ANGL=    73.2027643 |
|       BOND=     6.5051259       CDIH=    99.3483532      HBDA=     6.4079792 |
|       IMPR=   368.6368845        VDW=     0.0000000   eefxpot=  -219.2755175 |
|      hbond=    26.6462412        noe=   739.5891246       tDB=    37.9597682 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066513 --*
| E(kin)+E(poten)=      2893.924 E(kin)=      1745.225 temperature=   2541.931 |
|   E(poten)=  1148.6994091       grad=    14.0413265      ANGL=    73.4444366 |
|       BOND=     6.5051259       CDIH=    99.3483532      HBDA=     6.4079792 |
|       IMPR=   371.7026952        VDW=     0.0000000   eefxpot=  -221.0991474 |
|      hbond=    26.6462412        noe=   746.8289061       tDB=    38.9148191 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     55 ---- time=   0.40067 ---- delta_t=  0.006691 --*
| E(kin)+E(poten)=      2854.513 E(kin)=      1708.269 temperature=   2488.105 |
|   E(poten)=  1146.2434127       grad=    13.6925446      ANGL=    65.8006557 |
|       BOND=     5.3728241       CDIH=   113.9559007      HBDA=     0.1524596 |
|       IMPR=   346.5981157        VDW=     0.0000000   eefxpot=  -212.7031663 |
|      hbond=     9.0631153        noe=   779.2351374       tDB=    38.7683705 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006691 --*
| E(kin)+E(poten)=      2864.447 E(kin)=      1708.269 temperature=   2488.105 |
|   E(poten)=  1156.1773968       grad=    13.7467631      ANGL=    66.0178857 |
|       BOND=     5.3728241       CDIH=   113.9559007      HBDA=     0.1524596 |
|       IMPR=   349.4808244        VDW=     0.0000000   eefxpot=  -214.4722506 |
|      hbond=     9.0631153        noe=   786.8628816       tDB=    39.7437559 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40492 ---- delta_t= 0.0070846 --*
| E(kin)+E(poten)=      2845.780 E(kin)=      1729.064 temperature=   2518.393 |
|   E(poten)=  1116.7155748       grad=    13.1251413      ANGL=    57.4914892 |
|       BOND=     6.0675389       CDIH=    96.4012628      HBDA=     4.2876442 |
|       IMPR=   330.5908684        VDW=     0.0000000   eefxpot=  -191.4447049 |
|      hbond=    11.4809585        noe=   761.7816897       tDB=    40.0588279 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070846 --*
| E(kin)+E(poten)=      2855.592 E(kin)=      1729.064 temperature=   2518.393 |
|   E(poten)=  1126.5274698       grad=    13.1849804      ANGL=    57.6813038 |
|       BOND=     6.0675389       CDIH=    96.4012628      HBDA=     4.2876442 |
|       IMPR=   333.3404284        VDW=     0.0000000   eefxpot=  -193.0369712 |
|      hbond=    11.4809585        noe=   769.2386366       tDB=    41.0666678 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40179 ---- delta_t=  0.007144 --*
| E(kin)+E(poten)=      2870.521 E(kin)=      1739.932 temperature=   2534.222 |
|   E(poten)=  1130.5882734       grad=    14.7455567      ANGL=    55.9947437 |
|       BOND=    13.3725641       CDIH=   151.6531882      HBDA=     1.1572366 |
|       IMPR=   305.4094974        VDW=     0.0000000   eefxpot=  -206.2099067 |
|      hbond=    19.8428792        noe=   748.4641441       tDB=    40.9039268 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007144 --*
| E(kin)+E(poten)=      2879.886 E(kin)=      1739.932 temperature=   2534.222 |
|   E(poten)=  1139.9537508       grad=    14.7946849      ANGL=    56.1795977 |
|       BOND=    13.3725641       CDIH=   151.6531882      HBDA=     1.1572366 |
|       IMPR=   307.9495918        VDW=     0.0000000   eefxpot=  -207.9249569 |
|      hbond=    19.8428792        noe=   755.7905973       tDB=    41.9330527 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40015 ---- delta_t= 0.0078633 --*
| E(kin)+E(poten)=      2822.258 E(kin)=      1705.262 temperature=   2483.725 |
|   E(poten)=  1116.9957356       grad=    13.3426129      ANGL=    57.5381903 |
|       BOND=    10.2045231       CDIH=    91.2145754      HBDA=     3.2719994 |
|       IMPR=   349.3100967        VDW=     0.0000000   eefxpot=  -187.0238941 |
|      hbond=    17.4199155        noe=   733.3806382       tDB=    41.6796912 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078633 --*
| E(kin)+E(poten)=      2832.025 E(kin)=      1705.262 temperature=   2483.725 |
|   E(poten)=  1126.7631203       grad=    13.4019013      ANGL=    57.7281514 |
|       BOND=    10.2045231       CDIH=    91.2145754      HBDA=     3.2719994 |
|       IMPR=   352.2154367        VDW=     0.0000000   eefxpot=  -188.5794403 |
|      hbond=    17.4199155        noe=   740.5596354       tDB=    42.7283239 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     56 ---- time=   0.40258 ---- delta_t= 0.0078006 --*
| E(kin)+E(poten)=      2703.939 E(kin)=      1712.151 temperature=   2493.758 |
|   E(poten)=   991.7881031       grad=    13.8540276      ANGL=    70.9394882 |
|       BOND=    13.3051433       CDIH=   107.4372827      HBDA=     2.0545460 |
|       IMPR=   300.3307087        VDW=     0.0000000   eefxpot=  -215.2550448 |
|      hbond=     6.6073179        noe=   664.2376055       tDB=    42.1310556 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078006 --*
| E(kin)+E(poten)=      2712.443 E(kin)=      1712.151 temperature=   2493.758 |
|   E(poten)=  1000.2918912       grad=    13.9053553      ANGL=    71.1736917 |
|       BOND=    13.3051433       CDIH=   107.4372827      HBDA=     2.0545460 |
|       IMPR=   302.8286029        VDW=     0.0000000   eefxpot=  -217.0453523 |
|      hbond=     6.6073179        noe=   670.7396207       tDB=    43.1910382 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40629 ---- delta_t= 0.0080805 --*
| E(kin)+E(poten)=      2754.265 E(kin)=      1693.179 temperature=   2466.125 |
|   E(poten)=  1061.0865799       grad=    15.0483137      ANGL=    43.0945666 |
|       BOND=     7.0246634       CDIH=   178.9726206      HBDA=     6.4343776 |
|       IMPR=   342.2019481        VDW=     0.0000000   eefxpot=  -248.4031304 |
|      hbond=    12.9495080        noe=   674.8742634       tDB=    43.9377624 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0080805 --*
| E(kin)+E(poten)=      2762.899 E(kin)=      1693.179 temperature=   2466.125 |
|   E(poten)=  1069.7206812       grad=    15.0962898      ANGL=    43.2368470 |
|       BOND=     7.0246634       CDIH=   178.9726206      HBDA=     6.4343776 |
|       IMPR=   345.0479951        VDW=     0.0000000   eefxpot=  -250.4690653 |
|      hbond=    12.9495080        noe=   681.4805250       tDB=    45.0432099 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40438 ---- delta_t= 0.0065742 --*
| E(kin)+E(poten)=      2808.490 E(kin)=      1664.244 temperature=   2423.982 |
|   E(poten)=  1144.2456287       grad=    14.4384317      ANGL=    87.0846229 |
|       BOND=     5.6888026       CDIH=   103.5522149      HBDA=     1.3871994 |
|       IMPR=   411.6126793        VDW=     0.0000000   eefxpot=  -240.9226410 |
|      hbond=     7.6792769        noe=   723.0811977       tDB=    45.0822760 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065742 --*
| E(kin)+E(poten)=      2818.410 E(kin)=      1664.244 temperature=   2423.982 |
|   E(poten)=  1154.1650699       grad=    14.5032664      ANGL=    87.3721153 |
|       BOND=     5.6888026       CDIH=   103.5522149      HBDA=     1.3871994 |
|       IMPR=   415.0360669        VDW=     0.0000000   eefxpot=  -242.9263975 |
|      hbond=     7.6792769        noe=   730.1592923       tDB=    46.2164992 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40785 ---- delta_t= 0.0081058 --*
| E(kin)+E(poten)=      2766.803 E(kin)=      1610.896 temperature=   2346.280 |
|   E(poten)=  1155.9076232       grad=    16.3452720      ANGL=    85.0888514 |
|       BOND=     5.4865093       CDIH=   185.3752066      HBDA=     0.1852943 |
|       IMPR=   358.6889276        VDW=     0.0000000   eefxpot=  -207.4440588 |
|      hbond=     9.4177186        noe=   672.8739219       tDB=    46.2352523 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0081058 --*
| E(kin)+E(poten)=      2776.092 E(kin)=      1610.896 temperature=   2346.280 |
|   E(poten)=  1165.1962482       grad=    16.3995713      ANGL=    85.3697761 |
|       BOND=     5.4865093       CDIH=   185.3752066      HBDA=     0.1852943 |
|       IMPR=   361.6721725        VDW=     0.0000000   eefxpot=  -209.1693879 |
|      hbond=     9.4177186        noe=   679.4604580       tDB=    47.3985006 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40242 ---- delta_t= 0.0073402 --*
| E(kin)+E(poten)=      2796.665 E(kin)=      1648.752 temperature=   2401.417 |
|   E(poten)=  1147.9133734       grad=    15.6345609      ANGL=    65.2499088 |
|       BOND=    11.8152678       CDIH=   150.5540817      HBDA=     0.6838915 |
|       IMPR=   428.7639826        VDW=     0.0000000   eefxpot=  -187.4781882 |
|      hbond=    18.0237938        noe=   612.9368170       tDB=    47.3638183 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073402 --*
| E(kin)+E(poten)=      2806.079 E(kin)=      1648.752 temperature=   2401.417 |
|   E(poten)=  1157.3272053       grad=    15.6984930      ANGL=    65.4653235 |
|       BOND=    11.8152678       CDIH=   150.5540817      HBDA=     0.6838915 |
|       IMPR=   432.3300423        VDW=     0.0000000   eefxpot=  -189.0374572 |
|      hbond=    18.0237938        noe=   618.9367937       tDB=    48.5554682 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40307 ---- delta_t= 0.0063738 --*
| E(kin)+E(poten)=      2770.386 E(kin)=      1608.072 temperature=   2342.167 |
|   E(poten)=  1162.3145666       grad=    15.8014754      ANGL=    83.4214356 |
|       BOND=    21.4090684       CDIH=   129.0433847      HBDA=     1.4082468 |
|       IMPR=   426.2659813        VDW=     0.0000000   eefxpot=  -174.0077759 |
|      hbond=     1.1303752        noe=   625.0768403       tDB=    48.5670102 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063738 --*
| E(kin)+E(poten)=      2780.101 E(kin)=      1608.072 temperature=   2342.167 |
|   E(poten)=  1172.0287214       grad=    15.8632361      ANGL=    83.6968557 |
|       BOND=    21.4090684       CDIH=   129.0433847      HBDA=     1.4082468 |
|       IMPR=   429.8112245        VDW=     0.0000000   eefxpot=  -175.4549941 |
|      hbond=     1.1303752        noe=   631.1956207       tDB=    49.7889395 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4025 ---- delta_t= 0.0065375 --*
| E(kin)+E(poten)=      2711.905 E(kin)=      1653.437 temperature=   2408.241 |
|   E(poten)=  1058.4681818       grad=    14.7433633      ANGL=    69.2211595 |
|       BOND=    12.4968919       CDIH=   121.6399027      HBDA=     0.0562386 |
|       IMPR=   411.1132008        VDW=     0.0000000   eefxpot=  -269.9197772 |
|      hbond=     1.1364354        noe=   663.7172292       tDB=    49.0069009 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065375 --*
| E(kin)+E(poten)=      2721.038 E(kin)=      1653.437 temperature=   2408.241 |
|   E(poten)=  1067.6009434       grad=    14.8024572      ANGL=    69.4496803 |
|       BOND=    12.4968919       CDIH=   121.6399027      HBDA=     0.0562386 |
|       IMPR=   414.5325413        VDW=     0.0000000   eefxpot=  -272.1647736 |
|      hbond=     1.1364354        noe=   670.2141668       tDB=    50.2398599 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40057 ---- delta_t=  0.007755 --*
| E(kin)+E(poten)=      2558.417 E(kin)=      1594.201 temperature=   2321.964 |
|   E(poten)=   964.2163135       grad=    14.1856329      ANGL=    70.5674330 |
|       BOND=    11.8504382       CDIH=   101.1448664      HBDA=     0.0857204 |
|       IMPR=   309.0589120        VDW=     0.0000000   eefxpot=  -253.6164960 |
|      hbond=     5.4028421        noe=   668.7904538       tDB=    50.9321436 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007755 --*
| E(kin)+E(poten)=      2566.939 E(kin)=      1594.201 temperature=   2321.964 |
|   E(poten)=   972.7384377       grad=    14.2470664      ANGL=    70.8004185 |
|       BOND=    11.8504382       CDIH=   101.1448664      HBDA=     0.0857204 |
|       IMPR=   311.6293543        VDW=     0.0000000   eefxpot=  -255.7258238 |
|      hbond=     5.4028421        noe=   675.3370466       tDB=    52.2135750 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     53 ---- time=   0.40017 ---- delta_t= 0.0067498 --*
| E(kin)+E(poten)=      2558.667 E(kin)=      1603.441 temperature=   2335.421 |
|   E(poten)=   955.2259289       grad=    14.3777388      ANGL=    37.0124735 |
|       BOND=    16.4436226       CDIH=   127.7091731      HBDA=     0.5094132 |
|       IMPR=   380.4485619        VDW=     0.0000000   eefxpot=  -283.7790897 |
|      hbond=     3.5469730        noe=   621.2434501       tDB=    52.0913512 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067498 --*
| E(kin)+E(poten)=      2566.985 E(kin)=      1603.441 temperature=   2335.421 |
|   E(poten)=   963.5439351       grad=    14.4325536      ANGL=    37.1346626 |
|       BOND=    16.4436226       CDIH=   127.7091731      HBDA=     0.5094132 |
|       IMPR=   383.6127926        VDW=     0.0000000   eefxpot=  -286.1393102 |
|      hbond=     3.5469730        noe=   627.3246833       tDB=    53.4019250 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40703 ---- delta_t= 0.0080746 --*
| E(kin)+E(poten)=      2622.706 E(kin)=      1655.490 temperature=   2411.231 |
|   E(poten)=   967.2156213       grad=    14.4334916      ANGL=    68.7949557 |
|       BOND=    17.5284999       CDIH=   100.7060210      HBDA=     0.0000000 |
|       IMPR=   346.1439710        VDW=     0.0000000   eefxpot=  -283.1546743 |
|      hbond=     8.8021876        noe=   655.6076019       tDB=    52.7870585 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0080746 --*
| E(kin)+E(poten)=      2631.202 E(kin)=      1655.490 temperature=   2411.231 |
|   E(poten)=   975.7123400       grad=    14.4918027      ANGL=    69.0220828 |
|       BOND=    17.5284999       CDIH=   100.7060210      HBDA=     0.0000000 |
|       IMPR=   349.0228887        VDW=     0.0000000   eefxpot=  -285.5097031 |
|      hbond=     8.8021876        noe=   662.0252169       tDB=    54.1151462 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40359 ---- delta_t=  0.006327 --*
| E(kin)+E(poten)=      2570.213 E(kin)=      1594.440 temperature=   2322.312 |
|   E(poten)=   975.7731819       grad=    14.2488714      ANGL=    83.9037164 |
|       BOND=     4.1257396       CDIH=    95.6098997      HBDA=     1.1393965 |
|       IMPR=   355.2771208        VDW=     0.0000000   eefxpot=  -308.8065434 |
|      hbond=     4.8410022        noe=   684.8791736       tDB=    54.8036766 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006327 --*
| E(kin)+E(poten)=      2578.960 E(kin)=      1594.440 temperature=   2322.312 |
|   E(poten)=   984.5197142       grad=    14.3126807      ANGL=    84.1807244 |
|       BOND=     4.1257396       CDIH=    95.6098997      HBDA=     1.1393965 |
|       IMPR=   358.2319653        VDW=     0.0000000   eefxpot=  -311.3748915 |
|      hbond=     4.8410022        noe=   691.5833820       tDB=    56.1824960 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40289 ---- delta_t= 0.0061531 --*
| E(kin)+E(poten)=      2601.019 E(kin)=      1584.225 temperature=   2307.433 |
|   E(poten)=  1016.7939136       grad=    14.1825066      ANGL=    64.9993988 |
|       BOND=     6.2395839       CDIH=   126.7758557      HBDA=     0.1191059 |
|       IMPR=   352.3924303        VDW=     0.0000000   eefxpot=  -299.5218972 |
|      hbond=     5.7496023        noe=   703.4640374       tDB=    56.5757964 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061531 --*
| E(kin)+E(poten)=      2609.983 E(kin)=      1584.225 temperature=   2307.433 |
|   E(poten)=  1025.7576313       grad=    14.2412901      ANGL=    65.2139914 |
|       BOND=     6.2395839       CDIH=   126.7758557      HBDA=     0.1191059 |
|       IMPR=   355.3233733        VDW=     0.0000000   eefxpot=  -302.0131017 |
|      hbond=     5.7496023        noe=   710.3500057       tDB=    57.9992146 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40102 ---- delta_t= 0.0067005 --*
| E(kin)+E(poten)=      2534.282 E(kin)=      1584.935 temperature=   2308.468 |
|   E(poten)=   949.3468446       grad=    14.1543340      ANGL=    63.8730860 |
|       BOND=     2.9754756       CDIH=   122.7849444      HBDA=     1.4598166 |
|       IMPR=   304.3252435        VDW=     0.0000000   eefxpot=  -231.0789099 |
|      hbond=     2.1624652        noe=   624.7507451       tDB=    58.0939780 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067005 --*
| E(kin)+E(poten)=      2542.680 E(kin)=      1584.935 temperature=   2308.468 |
|   E(poten)=   957.7441177       grad=    14.2147313      ANGL=    64.0839551 |
|       BOND=     2.9754756       CDIH=   122.7849444      HBDA=     1.4598166 |
|       IMPR=   306.8563028        VDW=     0.0000000   eefxpot=  -233.0007827 |
|      hbond=     2.1624652        noe=   630.8663655       tDB=    59.5555751 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40143 ---- delta_t= 0.0074506 --*
| E(kin)+E(poten)=      2531.182 E(kin)=      1581.590 temperature=   2303.595 |
|   E(poten)=   949.5921154       grad=    13.4795007      ANGL=    79.3657551 |
|       BOND=     4.5051896       CDIH=    79.2835665      HBDA=     0.0887493 |
|       IMPR=   295.0986120        VDW=     0.0000000   eefxpot=  -177.2826507 |
|      hbond=     4.0177256        noe=   605.1238749       tDB=    59.3912931 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074506 --*
| E(kin)+E(poten)=      2539.841 E(kin)=      1581.590 temperature=   2303.595 |
|   E(poten)=   958.2516951       grad=    13.5465884      ANGL=    79.6277768 |
|       BOND=     4.5051896       CDIH=    79.2835665      HBDA=     0.0887493 |
|       IMPR=   297.5529426        VDW=     0.0000000   eefxpot=  -178.7571078 |
|      hbond=     4.0177256        noe=   611.0473102       tDB=    60.8855423 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40035 ---- delta_t= 0.0078493 --*
| E(kin)+E(poten)=      2604.828 E(kin)=      1575.806 temperature=   2295.172 |
|   E(poten)=  1029.0218151       grad=    15.1641027      ANGL=    66.3640842 |
|       BOND=     2.4964004       CDIH=   148.1044532      HBDA=     0.0000000 |
|       IMPR=   346.1527343        VDW=     0.0000000   eefxpot=  -243.1463872 |
|      hbond=     1.2581671        noe=   647.3226898       tDB=    60.4696733 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078493 --*
| E(kin)+E(poten)=      2613.762 E(kin)=      1575.806 temperature=   2295.172 |
|   E(poten)=  1037.9555083       grad=    15.2252059      ANGL=    66.5831837 |
|       BOND=     2.4964004       CDIH=   148.1044532      HBDA=     0.0000000 |
|       IMPR=   349.0318054        VDW=     0.0000000   eefxpot=  -245.1687192 |
|      hbond=     1.2581671        noe=   653.6591722       tDB=    61.9910454 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40344 ---- delta_t=  0.007374 --*
| E(kin)+E(poten)=      2560.976 E(kin)=      1611.697 temperature=   2347.446 |
|   E(poten)=   949.2798901       grad=    13.0241699      ANGL=    56.0846008 |
|       BOND=     4.7360180       CDIH=    93.7057786      HBDA=     0.8786549 |
|       IMPR=   323.6447330        VDW=     0.0000000   eefxpot=  -265.4046589 |
|      hbond=     1.5732090        noe=   672.1012558       tDB=    61.9602991 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007374 --*
| E(kin)+E(poten)=      2569.784 E(kin)=      1611.697 temperature=   2347.446 |
|   E(poten)=   958.0873535       grad=    13.0836134      ANGL=    56.2697626 |
|       BOND=     4.7360180       CDIH=    93.7057786      HBDA=     0.8786549 |
|       IMPR=   326.3365275        VDW=     0.0000000   eefxpot=  -267.6120633 |
|      hbond=     1.5732090        noe=   678.6802894       tDB=    63.5191769 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40543 ---- delta_t= 0.0074714 --*
| E(kin)+E(poten)=      2478.030 E(kin)=      1549.093 temperature=   2256.264 |
|   E(poten)=   928.9366853       grad=    14.0514338      ANGL=    69.8135186 |
|       BOND=    13.5544192       CDIH=    86.1939757      HBDA=     1.4704151 |
|       IMPR=   324.4443787        VDW=     0.0000000   eefxpot=  -274.5771516 |
|      hbond=     0.4714359        noe=   643.3538622       tDB=    64.2118313 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074714 --*
| E(kin)+E(poten)=      2486.588 E(kin)=      1549.093 temperature=   2256.264 |
|   E(poten)=   937.4951008       grad=    14.1135896      ANGL=    70.0440032 |
|       BOND=    13.5544192       CDIH=    86.1939757      HBDA=     1.4704151 |
|       IMPR=   327.1427149        VDW=     0.0000000   eefxpot=  -276.8607524 |
|      hbond=     0.4714359        noe=   649.6515160       tDB=    65.8273732 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40461 ---- delta_t= 0.0073098 --*
| E(kin)+E(poten)=      2532.810 E(kin)=      1559.630 temperature=   2271.611 |
|   E(poten)=   973.1805155       grad=    14.1286311      ANGL=    76.2454072 |
|       BOND=     6.1109184       CDIH=   116.4601724      HBDA=     1.9037406 |
|       IMPR=   345.6384536        VDW=     0.0000000   eefxpot=  -325.4364542 |
|      hbond=     9.6635123        noe=   677.2603973       tDB=    65.3343678 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073098 --*
| E(kin)+E(poten)=      2541.504 E(kin)=      1559.630 temperature=   2271.611 |
|   E(poten)=   981.8736120       grad=    14.1893860      ANGL=    76.4971204 |
|       BOND=     6.1109184       CDIH=   116.4601724      HBDA=     1.9037406 |
|       IMPR=   348.5132005        VDW=     0.0000000   eefxpot=  -328.1431768 |
|      hbond=     9.6635123        noe=   683.8899929       tDB=    66.9781312 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40255 ---- delta_t= 0.0082866 --*
| E(kin)+E(poten)=      2505.948 E(kin)=      1524.938 temperature=   2221.081 |
|   E(poten)=   981.0099113       grad=    14.0348449      ANGL=    75.3911709 |
|       BOND=     7.2069767       CDIH=   140.8557897      HBDA=     0.6130432 |
|       IMPR=   280.6363729        VDW=     0.0000000   eefxpot=  -272.4954872 |
|      hbond=     6.4494219        noe=   674.7477822       tDB=    67.6048411 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0082866 --*
| E(kin)+E(poten)=      2514.570 E(kin)=      1524.938 temperature=   2221.081 |
|   E(poten)=   989.6323382       grad=    14.0908088      ANGL=    75.6400827 |
|       BOND=     7.2069767       CDIH=   140.8557897      HBDA=     0.6130432 |
|       IMPR=   282.9704393        VDW=     0.0000000   eefxpot=  -274.7618454 |
|      hbond=     6.4494219        noe=   681.3527027       tDB=    69.3057275 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40236 ---- delta_t= 0.0077219 --*
| E(kin)+E(poten)=      2519.468 E(kin)=      1545.327 temperature=   2250.778 |
|   E(poten)=   974.1410157       grad=    13.5262058      ANGL=    50.9445202 |
|       BOND=     3.3195954       CDIH=   111.8547195      HBDA=     3.0683443 |
|       IMPR=   389.7239086        VDW=     0.0000000   eefxpot=  -331.7312080 |
|      hbond=     0.4747161        noe=   677.4128814       tDB=    69.0735382 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0077219 --*
| E(kin)+E(poten)=      2528.487 E(kin)=      1545.327 temperature=   2250.778 |
|   E(poten)=   983.1604529       grad=    13.5909317      ANGL=    51.1127022 |
|       BOND=     3.3195954       CDIH=   111.8547195      HBDA=     3.0683443 |
|       IMPR=   392.9653150        VDW=     0.0000000   eefxpot=  -334.4902783 |
|      hbond=     0.4747161        noe=   684.0439416       tDB=    70.8113969 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40454 ---- delta_t= 0.0066156 --*
| E(kin)+E(poten)=      2543.000 E(kin)=      1507.273 temperature=   2195.353 |
|   E(poten)=  1035.7269640       grad=    15.4934725      ANGL=    82.2230337 |
|       BOND=    28.9773377       CDIH=   115.1820524      HBDA=     0.6437450 |
|       IMPR=   339.1124809        VDW=     0.0000000   eefxpot=  -328.2275520 |
|      hbond=     1.8066099        noe=   725.6243073       tDB=    70.3849492 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066156 --*
| E(kin)+E(poten)=      2552.236 E(kin)=      1507.273 temperature=   2195.353 |
|   E(poten)=  1044.9626988       grad=    15.5540757      ANGL=    82.4944892 |
|       BOND=    28.9773377       CDIH=   115.1820524      HBDA=     0.6437450 |
|       IMPR=   341.9327964        VDW=     0.0000000   eefxpot=  -330.9573401 |
|      hbond=     1.8066099        noe=   732.7272182       tDB=    72.1557902 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40147 ---- delta_t= 0.0068863 --*
| E(kin)+E(poten)=      2522.502 E(kin)=      1519.656 temperature=   2213.389 |
|   E(poten)=  1002.8460727       grad=    15.3326917      ANGL=    59.6638560 |
|       BOND=    28.2967272       CDIH=   106.7332073      HBDA=     0.0000000 |
|       IMPR=   385.7424425        VDW=     0.0000000   eefxpot=  -338.9927729 |
|      hbond=     5.7516955        noe=   683.2133392       tDB=    72.4375778 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068863 --*
| E(kin)+E(poten)=      2531.599 E(kin)=      1519.656 temperature=   2213.389 |
|   E(poten)=  1011.9422930       grad=    15.3930016      ANGL=    59.8608417 |
|       BOND=    28.2967272       CDIH=   106.7332073      HBDA=     0.0000000 |
|       IMPR=   388.9508394        VDW=     0.0000000   eefxpot=  -341.8123313 |
|      hbond=     5.7516955        noe=   689.9012676       tDB=    74.2600455 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=    0.4015 ---- delta_t= 0.0065258 --*
| E(kin)+E(poten)=      2454.213 E(kin)=      1554.700 temperature=   2264.430 |
|   E(poten)=   899.5128830       grad=    12.8395630      ANGL=    64.8514580 |
|       BOND=     2.7503031       CDIH=    80.9170393      HBDA=     0.7235818 |
|       IMPR=   291.3678621        VDW=     0.0000000   eefxpot=  -306.4434903 |
|      hbond=     6.9321312        noe=   684.4356758       tDB=    73.9783219 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065258 --*
| E(kin)+E(poten)=      2462.863 E(kin)=      1554.700 temperature=   2264.430 |
|   E(poten)=   908.1626324       grad=    12.9017948      ANGL=    65.0655547 |
|       BOND=     2.7503031       CDIH=    80.9170393      HBDA=     0.7235818 |
|       IMPR=   293.7910932        VDW=     0.0000000   eefxpot=  -308.9921014 |
|      hbond=     6.9321312        noe=   691.1354700       tDB=    75.8395606 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40552 ---- delta_t= 0.0080377 --*
| E(kin)+E(poten)=      2426.001 E(kin)=      1489.155 temperature=   2168.963 |
|   E(poten)=   936.8463274       grad=    13.7535626      ANGL=    80.7297202 |
|       BOND=     3.1126542       CDIH=    66.9530974      HBDA=     0.5991229 |
|       IMPR=   346.6650620        VDW=     0.0000000   eefxpot=  -283.6006188 |
|      hbond=     0.2693985        noe=   646.6504584       tDB=    75.4674327 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0080377 --*
| E(kin)+E(poten)=      2435.021 E(kin)=      1489.155 temperature=   2168.963 |
|   E(poten)=   945.8659966       grad=    13.8240037      ANGL=    80.9962418 |
|       BOND=     3.1126542       CDIH=    66.9530974      HBDA=     0.5991229 |
|       IMPR=   349.5483230        VDW=     0.0000000   eefxpot=  -285.9593642 |
|      hbond=     0.2693985        noe=   652.9803858       tDB=    77.3661373 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=    0.4035 ---- delta_t= 0.0073039 --*
| E(kin)+E(poten)=      2347.772 E(kin)=      1468.748 temperature=   2139.240 |
|   E(poten)=   879.0243315       grad=    14.1113946      ANGL=    78.6035227 |
|       BOND=     4.8090375       CDIH=   122.1470234      HBDA=     3.6040778 |
|       IMPR=   247.1116366        VDW=     0.0000000   eefxpot=  -339.9821908 |
|      hbond=     4.9617857        noe=   680.5751915       tDB=    77.1942471 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073039 --*
| E(kin)+E(poten)=      2355.863 E(kin)=      1468.748 temperature=   2139.240 |
|   E(poten)=   887.1156081       grad=    14.1714592      ANGL=    78.8630410 |
|       BOND=     4.8090375       CDIH=   122.1470234      HBDA=     3.6040778 |
|       IMPR=   249.1668539        VDW=     0.0000000   eefxpot=  -342.8098086 |
|      hbond=     4.9617857        noe=   687.2371798       tDB=    79.1364177 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40176 ---- delta_t= 0.0061811 --*
| E(kin)+E(poten)=      2371.886 E(kin)=      1493.959 temperature=   2175.960 |
|   E(poten)=   877.9273363       grad=    12.7020698      ANGL=    34.0648149 |
|       BOND=     2.7078868       CDIH=   154.0634114      HBDA=     1.6907414 |
|       IMPR=   270.5172911        VDW=     0.0000000   eefxpot=  -344.3336641 |
|      hbond=     4.8237050        noe=   675.2294424       tDB=    79.1637075 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061811 --*
| E(kin)+E(poten)=      2379.986 E(kin)=      1493.959 temperature=   2175.960 |
|   E(poten)=   886.0271472       grad=    12.7546237      ANGL=    34.1772775 |
|       BOND=     2.7078868       CDIH=   154.0634114      HBDA=     1.6907414 |
|       IMPR=   272.7673037        VDW=     0.0000000   eefxpot=  -347.1976403 |
|      hbond=     4.8237050        noe=   681.8390502       tDB=    81.1554116 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40449 ---- delta_t=  0.007697 --*
| E(kin)+E(poten)=      2317.993 E(kin)=      1483.927 temperature=   2161.349 |
|   E(poten)=   834.0658195       grad=    14.2684872      ANGL=    56.2136590 |
|       BOND=    16.0175236       CDIH=   114.9283959      HBDA=     1.8445778 |
|       IMPR=   301.7836517        VDW=     0.0000000   eefxpot=  -336.9791785 |
|      hbond=     0.4235593        noe=   598.4925205       tDB=    81.3411101 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007697 --*
| E(kin)+E(poten)=      2325.791 E(kin)=      1483.927 temperature=   2161.349 |
|   E(poten)=   841.8637503       grad=    14.3290489      ANGL=    56.3992421 |
|       BOND=    16.0175236       CDIH=   114.9283959      HBDA=     1.8445778 |
|       IMPR=   304.2935704        VDW=     0.0000000   eefxpot=  -339.7818165 |
|      hbond=     0.4235593        noe=   604.3511038       tDB=    83.3875938 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40456 ---- delta_t=  0.007378 --*
| E(kin)+E(poten)=      2294.392 E(kin)=      1466.876 temperature=   2136.515 |
|   E(poten)=   827.5150753       grad=    13.3339213      ANGL=    43.5973999 |
|       BOND=    21.4693579       CDIH=   116.8620037      HBDA=     0.0002581 |
|       IMPR=   258.1556304        VDW=     0.0000000   eefxpot=  -336.4023696 |
|      hbond=     2.1003687        noe=   637.7445784       tDB=    83.9878478 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007378 --*
| E(kin)+E(poten)=      2302.240 E(kin)=      1466.876 temperature=   2136.515 |
|   E(poten)=   835.3639994       grad=    13.3851130      ANGL=    43.7413361 |
|       BOND=    21.4693579       CDIH=   116.8620037      HBDA=     0.0002581 |
|       IMPR=   260.3027372        VDW=     0.0000000   eefxpot=  -339.2002626 |
|      hbond=     2.1003687        noe=   643.9872706       tDB=    86.1009297 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40472 ---- delta_t= 0.0080484 --*
| E(kin)+E(poten)=      2343.112 E(kin)=      1486.518 temperature=   2165.123 |
|   E(poten)=   856.5933500       grad=    13.0062210      ANGL=    41.4815666 |
|       BOND=     1.9755662       CDIH=   140.5040363      HBDA=     0.0867815 |
|       IMPR=   313.4628518        VDW=     0.0000000   eefxpot=  -346.3382102 |
|      hbond=     4.8423324        noe=   614.0547769       tDB=    86.5236486 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0080484 --*
| E(kin)+E(poten)=      2351.163 E(kin)=      1486.518 temperature=   2165.123 |
|   E(poten)=   864.6445823       grad=    13.0681957      ANGL=    41.6185127 |
|       BOND=     1.9755662       CDIH=   140.5040363      HBDA=     0.0867815 |
|       IMPR=   316.0699496        VDW=     0.0000000   eefxpot=  -349.2187352 |
|      hbond=     4.8423324        noe=   620.0656233       tDB=    88.7005156 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40411 ---- delta_t= 0.0092409 --*
| E(kin)+E(poten)=      2226.538 E(kin)=      1463.064 temperature=   2130.962 |
|   E(poten)=   763.4733768       grad=    13.7750860      ANGL=    71.0796359 |
|       BOND=     2.7320257       CDIH=   103.7161459      HBDA=     0.0037021 |
|       IMPR=   295.8648248        VDW=     0.0000000   eefxpot=  -330.8462421 |
|      hbond=     3.7829139        noe=   529.2095358       tDB=    87.9308349 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0092409 --*
| E(kin)+E(poten)=      2233.874 E(kin)=      1463.064 temperature=   2130.962 |
|   E(poten)=   770.8096985       grad=    13.8395786      ANGL=    71.3142980 |
|       BOND=     2.7320257       CDIH=   103.7161459      HBDA=     0.0037021 |
|       IMPR=   298.3255034        VDW=     0.0000000   eefxpot=  -333.5978576 |
|      hbond=     3.7829139        noe=   534.3898476       tDB=    90.1431196 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40087 ---- delta_t= 0.0069231 --*
| E(kin)+E(poten)=      2244.303 E(kin)=      1427.874 temperature=   2079.707 |
|   E(poten)=   816.4293284       grad=    14.2234905      ANGL=    66.8587630 |
|       BOND=    20.4536209       CDIH=    92.8163738      HBDA=     0.0376342 |
|       IMPR=   274.3700052        VDW=     0.0000000   eefxpot=  -362.4963012 |
|      hbond=    14.1966066        noe=   619.3834240       tDB=    90.8092019 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069231 --*
| E(kin)+E(poten)=      2252.138 E(kin)=      1427.874 temperature=   2079.707 |
|   E(poten)=   824.2648487       grad=    14.2821662      ANGL=    67.0795011 |
|       BOND=    20.4536209       CDIH=    92.8163738      HBDA=     0.0376342 |
|       IMPR=   276.6520313        VDW=     0.0000000   eefxpot=  -365.5113029 |
|      hbond=    14.1966066        noe=   625.4464719       tDB=    93.0939118 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40475 ---- delta_t=  0.006346 --*
| E(kin)+E(poten)=      2161.535 E(kin)=      1416.067 temperature=   2062.510 |
|   E(poten)=   745.4681382       grad=    14.0075081      ANGL=    73.3124382 |
|       BOND=     3.3182132       CDIH=   112.5521352      HBDA=     0.4511882 |
|       IMPR=   232.7043567        VDW=     0.0000000   eefxpot=  -377.6241039 |
|      hbond=     5.4366163        noe=   603.3289372       tDB=    91.9883571 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006346 --*
| E(kin)+E(poten)=      2168.792 E(kin)=      1416.067 temperature=   2062.510 |
|   E(poten)=   752.7251195       grad=    14.0640386      ANGL=    73.5544673 |
|       BOND=     3.3182132       CDIH=   112.5521352      HBDA=     0.4511882 |
|       IMPR=   234.6397112        VDW=     0.0000000   eefxpot=  -380.7647262 |
|      hbond=     5.4366163        noe=   609.2348142       tDB=    94.3027000 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40593 ---- delta_t= 0.0064301 --*
| E(kin)+E(poten)=      2271.140 E(kin)=      1434.185 temperature=   2088.899 |
|   E(poten)=   836.9549892       grad=    14.1611059      ANGL=    44.1957721 |
|       BOND=    20.5193661       CDIH=   144.8107438      HBDA=     0.1956348 |
|       IMPR=   288.6906837        VDW=     0.0000000   eefxpot=  -452.0795077 |
|      hbond=     1.4994984        noe=   695.1817793       tDB=    93.9410188 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064301 --*
| E(kin)+E(poten)=      2279.095 E(kin)=      1434.185 temperature=   2088.899 |
|   E(poten)=   844.9103752       grad=    14.2114396      ANGL=    44.3416888 |
|       BOND=    20.5193661       CDIH=   144.8107438      HBDA=     0.1956348 |
|       IMPR=   291.0917962        VDW=     0.0000000   eefxpot=  -455.8395659 |
|      hbond=     1.4994984        noe=   701.9866965       tDB=    96.3045165 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40497 ---- delta_t= 0.0070525 --*
| E(kin)+E(poten)=      2269.670 E(kin)=      1429.842 temperature=   2082.573 |
|   E(poten)=   839.8280907       grad=    14.1698172      ANGL=    51.8011214 |
|       BOND=     1.3497565       CDIH=   145.1571462      HBDA=     2.2740538 |
|       IMPR=   325.6752300        VDW=     0.0000000   eefxpot=  -398.0758005 |
|      hbond=     2.1975487        noe=   614.3840183       tDB=    95.0650165 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070525 --*
| E(kin)+E(poten)=      2277.645 E(kin)=      1429.842 temperature=   2082.573 |
|   E(poten)=   847.8028747       grad=    14.2371872      ANGL=    51.9721329 |
|       BOND=     1.3497565       CDIH=   145.1571462      HBDA=     2.2740538 |
|       IMPR=   328.3839124        VDW=     0.0000000   eefxpot=  -401.3866477 |
|      hbond=     2.1975487        noe=   620.3981825       tDB=    97.4567894 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40291 ---- delta_t= 0.0076704 --*
| E(kin)+E(poten)=      2222.092 E(kin)=      1376.402 temperature=   2004.738 |
|   E(poten)=   845.6897913       grad=    14.8021057      ANGL=    79.0687032 |
|       BOND=     3.9891016       CDIH=   145.7813850      HBDA=     0.0000000 |
|       IMPR=   292.3865203        VDW=     0.0000000   eefxpot=  -387.2654371 |
|      hbond=     7.4028078        noe=   606.5119164       tDB=    97.8147940 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076704 --*
| E(kin)+E(poten)=      2229.961 E(kin)=      1376.402 temperature=   2004.738 |
|   E(poten)=   853.5596939       grad=    14.8621599      ANGL=    79.3297483 |
|       BOND=     3.9891016       CDIH=   145.7813850      HBDA=     0.0000000 |
|       IMPR=   294.8182468        VDW=     0.0000000   eefxpot=  -390.4862547 |
|      hbond=     7.4028078        noe=   612.4488991       tDB=   100.2757598 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40264 ---- delta_t= 0.0070216 --*
| E(kin)+E(poten)=      2133.920 E(kin)=      1389.297 temperature=   2023.520 |
|   E(poten)=   744.6234141       grad=    14.2387827      ANGL=    87.0841333 |
|       BOND=     4.4744623       CDIH=   109.6479791      HBDA=     8.4806824 |
|       IMPR=   307.3113539        VDW=     0.0000000   eefxpot=  -467.4597681 |
|      hbond=     3.7000019        noe=   590.7534367       tDB=   100.6311325 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070216 --*
| E(kin)+E(poten)=      2141.190 E(kin)=      1389.297 temperature=   2023.520 |
|   E(poten)=   751.8934852       grad=    14.3043495      ANGL=    87.3716397 |
|       BOND=     4.4744623       CDIH=   109.6479791      HBDA=     8.4806824 |
|       IMPR=   309.8672889        VDW=     0.0000000   eefxpot=  -471.3476713 |
|      hbond=     3.7000019        noe=   596.5361600       tDB=   103.1629421 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40399 ---- delta_t= 0.0057031 --*
| E(kin)+E(poten)=      2212.116 E(kin)=      1402.274 temperature=   2042.420 |
|   E(poten)=   809.8423677       grad=    14.7365869      ANGL=    66.3760206 |
|       BOND=     0.5772573       CDIH=   149.7220343      HBDA=     0.1445616 |
|       IMPR=   337.8700693        VDW=     0.0000000   eefxpot=  -383.4896820 |
|      hbond=     2.1816385        noe=   532.7232880       tDB=   103.7371801 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057031 --*
| E(kin)+E(poten)=      2219.780 E(kin)=      1402.274 temperature=   2042.420 |
|   E(poten)=   817.5068126       grad=    14.8059013      ANGL=    66.5951559 |
|       BOND=     0.5772573       CDIH=   149.7220343      HBDA=     0.1445616 |
|       IMPR=   340.6801860        VDW=     0.0000000   eefxpot=  -386.6792240 |
|      hbond=     2.1816385        noe=   537.9380617       tDB=   106.3471412 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=    0.4031 ---- delta_t= 0.0067843 --*
| E(kin)+E(poten)=      2209.639 E(kin)=      1392.594 temperature=   2028.321 |
|   E(poten)=   817.0454106       grad=    15.3602392      ANGL=    52.2481962 |
|       BOND=     2.5712422       CDIH=   138.2320822      HBDA=     0.0013938 |
|       IMPR=   415.3223709        VDW=     0.0000000   eefxpot=  -432.2455585 |
|      hbond=     5.0962272        noe=   528.8926889       tDB=   106.9267676 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067843 --*
| E(kin)+E(poten)=      2217.538 E(kin)=      1392.594 temperature=   2028.321 |
|   E(poten)=   824.9445578       grad=    15.4304907      ANGL=    52.4206936 |
|       BOND=     2.5712422       CDIH=   138.2320822      HBDA=     0.0013938 |
|       IMPR=   418.7766154        VDW=     0.0000000   eefxpot=  -435.8405535 |
|      hbond=     5.0962272        noe=   534.0698957       tDB=   109.6169611 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40504 ---- delta_t= 0.0067874 --*
| E(kin)+E(poten)=      2117.960 E(kin)=      1371.240 temperature=   1997.219 |
|   E(poten)=   746.7205225       grad=    15.3134299      ANGL=    97.2734927 |
|       BOND=     5.3848254       CDIH=    75.7521951      HBDA=     6.2704252 |
|       IMPR=   321.9382852        VDW=     0.0000000   eefxpot=  -413.2277493 |
|      hbond=    11.7692256        noe=   532.6891571       tDB=   108.8706657 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067874 --*
| E(kin)+E(poten)=      2125.476 E(kin)=      1371.240 temperature=   1997.219 |
|   E(poten)=   754.2358891       grad=    15.3862770      ANGL=    97.5946289 |
|       BOND=     5.3848254       CDIH=    75.7521951      HBDA=     6.2704252 |
|       IMPR=   324.6158652        VDW=     0.0000000   eefxpot=  -416.6645893 |
|      hbond=    11.7692256        noe=   537.9035422       tDB=   111.6097708 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40081 ---- delta_t= 0.0073428 --*
| E(kin)+E(poten)=      2118.510 E(kin)=      1334.675 temperature=   1943.963 |
|   E(poten)=   783.8346848       grad=    14.9372520      ANGL=    58.3866793 |
|       BOND=     2.9247927       CDIH=   137.4500275      HBDA=     1.4628256 |
|       IMPR=   372.7935527        VDW=     0.0000000   eefxpot=  -433.8815297 |
|      hbond=     6.2320707        noe=   525.5724347       tDB=   112.8938313 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073428 --*
| E(kin)+E(poten)=      2126.180 E(kin)=      1334.675 temperature=   1943.963 |
|   E(poten)=   791.5043538       grad=    15.0089880      ANGL=    58.5794457 |
|       BOND=     2.9247927       CDIH=   137.4500275      HBDA=     1.4628256 |
|       IMPR=   375.8941739        VDW=     0.0000000   eefxpot=  -437.4902356 |
|      hbond=     6.2320707        noe=   530.7170876       tDB=   115.7341658 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40116 ---- delta_t= 0.0060047 --*
| E(kin)+E(poten)=      2046.774 E(kin)=      1330.056 temperature=   1937.234 |
|   E(poten)=   716.7179620       grad=    14.3709990      ANGL=    83.1189013 |
|       BOND=     9.2793093       CDIH=   133.5268245      HBDA=     0.1430672 |
|       IMPR=   297.6754306        VDW=     0.0000000   eefxpot=  -506.5246216 |
|      hbond=    12.3525756        noe=   571.6734404       tDB=   115.4730346 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060047 --*
| E(kin)+E(poten)=      2053.812 E(kin)=      1330.056 temperature=   1937.234 |
|   E(poten)=   723.7566266       grad=    14.4288639      ANGL=    83.3933060 |
|       BOND=     9.2793093       CDIH=   133.5268245      HBDA=     0.1430672 |
|       IMPR=   300.1511647        VDW=     0.0000000   eefxpot=  -510.7373317 |
|      hbond=    12.3525756        noe=   577.2694527       tDB=   118.3782583 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=    0.4024 ---- delta_t= 0.0064361 --*
| E(kin)+E(poten)=      2091.873 E(kin)=      1330.939 temperature=   1938.522 |
|   E(poten)=   760.9333424       grad=    14.5446082      ANGL=    71.4209082 |
|       BOND=     1.3235909       CDIH=   129.7191444      HBDA=     0.9452583 |
|       IMPR=   304.3889014        VDW=     0.0000000   eefxpot=  -471.6351286 |
|      hbond=    14.3485369        noe=   592.8171534       tDB=   117.6049776 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064361 --*
| E(kin)+E(poten)=      2099.479 E(kin)=      1330.939 temperature=   1938.522 |
|   E(poten)=   768.5399433       grad=    14.6103662      ANGL=    71.6567009 |
|       BOND=     1.3235909       CDIH=   129.7191444      HBDA=     0.9452583 |
|       IMPR=   306.9206246        VDW=     0.0000000   eefxpot=  -475.5579051 |
|      hbond=    14.3485369        noe=   598.6201282       tDB=   120.5638642 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40264 ---- delta_t=  0.007172 --*
| E(kin)+E(poten)=      2011.301 E(kin)=      1300.991 temperature=   1894.901 |
|   E(poten)=   710.3102392       grad=    15.7442481      ANGL=    87.4448698 |
|       BOND=    11.9707041       CDIH=   115.8776968      HBDA=     0.9658523 |
|       IMPR=   309.8837799        VDW=     0.0000000   eefxpot=  -459.3687832 |
|      hbond=    19.0682570        noe=   503.0399476       tDB=   121.4279150 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007172 --*
| E(kin)+E(poten)=      2018.326 E(kin)=      1300.991 temperature=   1894.901 |
|   E(poten)=   717.3348371       grad=    15.8111265      ANGL=    87.7335705 |
|       BOND=    11.9707041       CDIH=   115.8776968      HBDA=     0.9658523 |
|       IMPR=   312.4610736        VDW=     0.0000000   eefxpot=  -463.1893391 |
|      hbond=    19.0682570        noe=   507.9640863       tDB=   124.4829356 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40239 ---- delta_t= 0.0062855 --*
| E(kin)+E(poten)=      2041.919 E(kin)=      1323.886 temperature=   1928.248 |
|   E(poten)=   718.0328774       grad=    15.7613394      ANGL=    60.5478712 |
|       BOND=    10.9590907       CDIH=   121.8058493      HBDA=     0.1435931 |
|       IMPR=   375.8549061        VDW=     0.0000000   eefxpot=  -462.8765525 |
|      hbond=     6.6706918        noe=   478.8940266       tDB=   126.0334011 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062855 --*
| E(kin)+E(poten)=      2049.253 E(kin)=      1323.886 temperature=   1928.248 |
|   E(poten)=   725.3677298       grad=    15.8345182      ANGL=    60.7477628 |
|       BOND=    10.9590907       CDIH=   121.8058493      HBDA=     0.1435931 |
|       IMPR=   378.9809072        VDW=     0.0000000   eefxpot=  -466.7263163 |
|      hbond=     6.6706918        noe=   483.5818349       tDB=   129.2043163 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40108 ---- delta_t= 0.0067418 --*
| E(kin)+E(poten)=      2050.466 E(kin)=      1306.093 temperature=   1902.332 |
|   E(poten)=   744.3731374       grad=    14.4112770      ANGL=    77.4570029 |
|       BOND=     2.1166584       CDIH=    73.3605116      HBDA=     0.0631156 |
|       IMPR=   341.3101096        VDW=     0.0000000   eefxpot=  -490.3416220 |
|      hbond=     4.1905752        noe=   608.5140751       tDB=   127.7027109 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067418 --*
| E(kin)+E(poten)=      2058.652 E(kin)=      1306.093 temperature=   1902.332 |
|   E(poten)=   752.5589595       grad=    14.4880600      ANGL=    77.7127302 |
|       BOND=     2.1166584       CDIH=    73.3605116      HBDA=     0.0631156 |
|       IMPR=   344.1487507        VDW=     0.0000000   eefxpot=  -494.4197428 |
|      hbond=     4.1905752        noe=   614.4707162       tDB=   130.9156445 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     55 ---- time=   0.40472 ---- delta_t= 0.0070912 --*
| E(kin)+E(poten)=      2066.396 E(kin)=      1282.023 temperature=   1867.274 |
|   E(poten)=   784.3732801       grad=    15.0229923      ANGL=    81.0016936 |
|       BOND=     3.7101273       CDIH=   111.5266752      HBDA=     0.2220422 |
|       IMPR=   323.7248174        VDW=     0.0000000   eefxpot=  -478.9771413 |
|      hbond=     6.1173311        noe=   606.1975565       tDB=   130.8501780 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070912 --*
| E(kin)+E(poten)=      2074.598 E(kin)=      1282.023 temperature=   1867.274 |
|   E(poten)=   792.5754480       grad=    15.0962929      ANGL=    81.2691070 |
|       BOND=     3.7101273       CDIH=   111.5266752      HBDA=     0.2220422 |
|       IMPR=   326.4173108        VDW=     0.0000000   eefxpot=  -482.9609038 |
|      hbond=     6.1173311        noe=   612.1314915       tDB=   134.1422667 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40399 ---- delta_t= 0.0078784 --*
| E(kin)+E(poten)=      1929.725 E(kin)=      1325.258 temperature=   1930.247 |
|   E(poten)=   604.4664114       grad=    13.0892085      ANGL=    45.3228235 |
|       BOND=     1.6267649       CDIH=   118.1215463      HBDA=     2.8345505 |
|       IMPR=   267.5570398        VDW=     0.0000000   eefxpot=  -515.7436679 |
|      hbond=     2.5635283        noe=   548.7691009       tDB=   133.4147251 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078784 --*
| E(kin)+E(poten)=      1936.538 E(kin)=      1325.258 temperature=   1930.247 |
|   E(poten)=   611.2803190       grad=    13.1511092      ANGL=    45.4724604 |
|       BOND=     1.6267649       CDIH=   118.1215463      HBDA=     2.8345505 |
|       IMPR=   269.7823081        VDW=     0.0000000   eefxpot=  -520.0331012 |
|      hbond=     2.5635283        noe=   554.1408968       tDB=   136.7713648 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40687 ---- delta_t= 0.0073639 --*
| E(kin)+E(poten)=      1921.003 E(kin)=      1295.807 temperature=   1887.350 |
|   E(poten)=   625.1961371       grad=    13.4715129      ANGL=    65.9194987 |
|       BOND=     0.5737179       CDIH=   135.2228190      HBDA=     0.6912718 |
|       IMPR=   248.8693891        VDW=     0.0000000   eefxpot=  -449.0489070 |
|      hbond=     9.6237682        noe=   476.6683341       tDB=   136.6762453 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073639 --*
| E(kin)+E(poten)=      1927.660 E(kin)=      1295.807 temperature=   1887.350 |
|   E(poten)=   631.8534968       grad=    13.5346462      ANGL=    66.1371188 |
|       BOND=     0.5737179       CDIH=   135.2228190      HBDA=     0.6912718 |
|       IMPR=   250.9392872        VDW=     0.0000000   eefxpot=  -452.7837396 |
|      hbond=     9.6237682        noe=   481.3343270       tDB=   140.1149265 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40196 ---- delta_t= 0.0067677 --*
| E(kin)+E(poten)=      2065.345 E(kin)=      1265.922 temperature=   1843.824 |
|   E(poten)=   799.4224795       grad=    15.9579722      ANGL=    71.3768719 |
|       BOND=     7.8974646       CDIH=   154.6431862      HBDA=     0.0000000 |
|       IMPR=   350.8466841        VDW=     0.0000000   eefxpot=  -357.3778740 |
|      hbond=     1.6002548        noe=   428.3407814       tDB=   142.0951106 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067677 --*
| E(kin)+E(poten)=      2073.294 E(kin)=      1265.922 temperature=   1843.824 |
|   E(poten)=   807.3717506       grad=    16.0349766      ANGL=    71.6125211 |
|       BOND=     7.8974646       CDIH=   154.6431862      HBDA=     0.0000000 |
|       IMPR=   353.7647438        VDW=     0.0000000   eefxpot=  -360.3502549 |
|      hbond=     1.6002548        noe=   432.5337123       tDB=   145.6701227 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     56 ---- time=   0.40087 ---- delta_t=  0.008865 --*
| E(kin)+E(poten)=      1986.221 E(kin)=      1269.013 temperature=   1848.326 |
|   E(poten)=   717.2074490       grad=    15.2566452      ANGL=    81.9334847 |
|       BOND=    13.5439827       CDIH=   121.9082039      HBDA=     2.2335314 |
|       IMPR=   287.4337794        VDW=     0.0000000   eefxpot=  -439.4109892 |
|      hbond=     4.7312031        noe=   499.3439490       tDB=   145.4903040 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.008865 --*
| E(kin)+E(poten)=      1993.776 E(kin)=      1269.013 temperature=   1848.326 |
|   E(poten)=   724.7623978       grad=    15.3221337      ANGL=    82.2039845 |
|       BOND=    13.5439827       CDIH=   121.9082039      HBDA=     2.2335314 |
|       IMPR=   289.8243516        VDW=     0.0000000   eefxpot=  -443.0655482 |
|      hbond=     4.7312031        noe=   504.2319432       tDB=   149.1507456 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40563 ---- delta_t= 0.0063752 --*
| E(kin)+E(poten)=      1910.900 E(kin)=      1262.885 temperature=   1839.400 |
|   E(poten)=   648.0151422       grad=    14.6472776      ANGL=    63.6381258 |
|       BOND=     8.4118871       CDIH=    92.1706380      HBDA=     0.8683421 |
|       IMPR=   352.6008332        VDW=     0.0000000   eefxpot=  -543.1759453 |
|      hbond=     2.3364179        noe=   522.2064712       tDB=   148.9583724 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063752 --*
| E(kin)+E(poten)=      1918.385 E(kin)=      1262.885 temperature=   1839.400 |
|   E(poten)=   655.4996553       grad=    14.7212000      ANGL=    63.8482205 |
|       BOND=     8.4118871       CDIH=    92.1706380      HBDA=     0.8683421 |
|       IMPR=   355.5334646        VDW=     0.0000000   eefxpot=  -547.6936173 |
|      hbond=     2.3364179        noe=   527.3182410       tDB=   152.7060613 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40025 ---- delta_t= 0.0063302 --*
| E(kin)+E(poten)=      1914.457 E(kin)=      1247.065 temperature=   1816.358 |
|   E(poten)=   667.3921700       grad=    15.5315230      ANGL=    96.7371400 |
|       BOND=     2.6929357       CDIH=   122.9820899      HBDA=     0.6693166 |
|       IMPR=   313.6736247        VDW=     0.0000000   eefxpot=  -480.6324642 |
|      hbond=     2.9548900        noe=   456.8846844       tDB=   151.4299528 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063302 --*
| E(kin)+E(poten)=      1921.670 E(kin)=      1247.065 temperature=   1816.358 |
|   E(poten)=   674.6051501       grad=    15.6072037      ANGL=    97.0565142 |
|       BOND=     2.6929357       CDIH=   122.9820899      HBDA=     0.6693166 |
|       IMPR=   316.2824780        VDW=     0.0000000   eefxpot=  -484.6299301 |
|      hbond=     2.9548900        noe=   461.3570278       tDB=   155.2398280 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40617 ---- delta_t= 0.0064904 --*
| E(kin)+E(poten)=      1896.962 E(kin)=      1224.864 temperature=   1784.021 |
|   E(poten)=   672.0984082       grad=    15.4309045      ANGL=    69.0872468 |
|       BOND=     4.6497034       CDIH=   104.3447891      HBDA=     0.7507630 |
|       IMPR=   349.5074620        VDW=     0.0000000   eefxpot=  -517.2747309 |
|      hbond=    12.5383030        noe=   494.5517458       tDB=   153.9431260 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064904 --*
| E(kin)+E(poten)=      1904.509 E(kin)=      1224.864 temperature=   1784.021 |
|   E(poten)=   679.6453870       grad=    15.5072235      ANGL=    69.3153379 |
|       BOND=     4.6497034       CDIH=   104.3447891      HBDA=     0.7507630 |
|       IMPR=   352.4142490        VDW=     0.0000000   eefxpot=  -521.5768063 |
|      hbond=    12.5383030        noe=   499.3928080       tDB=   157.8162399 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40223 ---- delta_t= 0.0064999 --*
| E(kin)+E(poten)=      1875.577 E(kin)=      1225.907 temperature=   1785.542 |
|   E(poten)=   649.6693384       grad=    15.3592967      ANGL=    78.7602159 |
|       BOND=    12.3929577       CDIH=    92.3098223      HBDA=     3.1007870 |
|       IMPR=   311.1083584        VDW=     0.0000000   eefxpot=  -511.6268201 |
|      hbond=    10.5954848        noe=   494.1219417       tDB=   158.9065906 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064999 --*
| E(kin)+E(poten)=      1883.004 E(kin)=      1225.907 temperature=   1785.542 |
|   E(poten)=   657.0963728       grad=    15.4291037      ANGL=    79.0202419 |
|       BOND=    12.3929577       CDIH=    92.3098223      HBDA=     3.1007870 |
|       IMPR=   313.6959281        VDW=     0.0000000   eefxpot=  -515.8821544 |
|      hbond=    10.5954848        noe=   498.9587403       tDB=   162.9045650 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40559 ---- delta_t= 0.0072433 --*
| E(kin)+E(poten)=      1912.111 E(kin)=      1237.187 temperature=   1801.971 |
|   E(poten)=   674.9236585       grad=    15.0362532      ANGL=    49.1541146 |
|       BOND=     8.1478967       CDIH=   156.8282015      HBDA=     0.6438464 |
|       IMPR=   327.9662069        VDW=     0.0000000   eefxpot=  -541.3508117 |
|      hbond=     8.3274448        noe=   503.0930638       tDB=   162.1136955 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072433 --*
| E(kin)+E(poten)=      1919.502 E(kin)=      1237.187 temperature=   1801.971 |
|   E(poten)=   682.3145490       grad=    15.1000719      ANGL=    49.3163944 |
|       BOND=     8.1478967       CDIH=   156.8282015      HBDA=     0.6438464 |
|       IMPR=   330.6939468        VDW=     0.0000000   eefxpot=  -545.8533008 |
|      hbond=     8.3274448        noe=   508.0177554       tDB=   166.1923638 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=    0.4006 ---- delta_t= 0.0074579 --*
| E(kin)+E(poten)=      1879.440 E(kin)=      1211.355 temperature=   1764.346 |
|   E(poten)=   668.0849901       grad=    15.0713309      ANGL=    56.1322210 |
|       BOND=     3.9322729       CDIH=   132.9037648      HBDA=     0.5551751 |
|       IMPR=   311.2749351        VDW=     0.0000000   eefxpot=  -544.4254703 |
|      hbond=     5.9716830        noe=   535.3847170       tDB=   166.3556915 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074579 --*
| E(kin)+E(poten)=      1887.112 E(kin)=      1211.355 temperature=   1764.346 |
|   E(poten)=   675.7573515       grad=    15.1398044      ANGL=    56.3175344 |
|       BOND=     3.9322729       CDIH=   132.9037648      HBDA=     0.5551751 |
|       IMPR=   313.8638360        VDW=     0.0000000   eefxpot=  -548.9535046 |
|      hbond=     5.9716830        noe=   540.6255125       tDB=   170.5410774 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40488 ---- delta_t= 0.0072593 --*
| E(kin)+E(poten)=      1824.839 E(kin)=      1215.704 temperature=   1770.680 |
|   E(poten)=   609.1354325       grad=    15.1274646      ANGL=    76.2136902 |
|       BOND=     2.2944259       CDIH=   116.2090035      HBDA=     0.2439455 |
|       IMPR=   296.4129294        VDW=     0.0000000   eefxpot=  -591.8204358 |
|      hbond=     3.4552969        noe=   535.2697478       tDB=   170.8568290 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072593 --*
| E(kin)+E(poten)=      1832.172 E(kin)=      1215.704 temperature=   1770.680 |
|   E(poten)=   616.4683760       grad=    15.1960320      ANGL=    76.4653155 |
|       BOND=     2.2944259       CDIH=   116.2090035      HBDA=     0.2439455 |
|       IMPR=   298.8782270        VDW=     0.0000000   eefxpot=  -596.7426689 |
|      hbond=     3.4552969        noe=   540.5093465       tDB=   175.1554840 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40542 ---- delta_t=  0.006383 --*
| E(kin)+E(poten)=      1883.381 E(kin)=      1176.032 temperature=   1712.897 |
|   E(poten)=   707.3491797       grad=    16.3871708      ANGL=    79.4437613 |
|       BOND=    26.1223858       CDIH=   148.4756656      HBDA=     0.0246749 |
|       IMPR=   278.8580070        VDW=     0.0000000   eefxpot=  -573.4162848 |
|      hbond=     4.2531923        noe=   567.2454087       tDB=   176.3423690 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006383 --*
| E(kin)+E(poten)=      1891.183 E(kin)=      1176.032 temperature=   1712.897 |
|   E(poten)=   715.1509674       grad=    16.4479404      ANGL=    79.7060391 |
|       BOND=    26.1223858       CDIH=   148.4756656      HBDA=     0.0246749 |
|       IMPR=   281.1772331        VDW=     0.0000000   eefxpot=  -578.1853140 |
|      hbond=     4.2531923        noe=   572.7980650       tDB=   180.7790257 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=    0.4049 ---- delta_t=  0.006325 --*
| E(kin)+E(poten)=      1803.338 E(kin)=      1175.593 temperature=   1712.258 |
|   E(poten)=   627.7453261       grad=    14.1406140      ANGL=    79.2716518 |
|       BOND=     1.6480448       CDIH=    90.0277335      HBDA=     1.3735869 |
|       IMPR=   277.7130178        VDW=     0.0000000   eefxpot=  -516.8991358 |
|      hbond=     8.7568010        noe=   505.5448559       tDB=   180.3087702 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006325 --*
| E(kin)+E(poten)=      1811.096 E(kin)=      1175.593 temperature=   1712.258 |
|   E(poten)=   635.5028163       grad=    14.2112238      ANGL=    79.5333594 |
|       BOND=     1.6480448       CDIH=    90.0277335      HBDA=     1.3735869 |
|       IMPR=   280.0227596        VDW=     0.0000000   eefxpot=  -521.1981907 |
|      hbond=     8.7568010        noe=   510.4935060       tDB=   184.8452157 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40258 ---- delta_t= 0.0055344 --*
| E(kin)+E(poten)=      1816.691 E(kin)=      1226.061 temperature=   1785.765 |
|   E(poten)=   590.6299354       grad=    14.1785611      ANGL=    38.9339646 |
|       BOND=     6.7383420       CDIH=   128.4094445      HBDA=     3.9907657 |
|       IMPR=   309.5022595        VDW=     0.0000000   eefxpot=  -578.8299615 |
|      hbond=    35.4435170        noe=   461.3957619       tDB=   185.0458417 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055344 --*
| E(kin)+E(poten)=      1823.751 E(kin)=      1226.061 temperature=   1785.765 |
|   E(poten)=   597.6905961       grad=    14.2463951      ANGL=    39.0625051 |
|       BOND=     6.7383420       CDIH=   128.4094445      HBDA=     3.9907657 |
|       IMPR=   312.0764502        VDW=     0.0000000   eefxpot=  -583.6442034 |
|      hbond=    35.4435170        noe=   465.9123162       tDB=   189.7014587 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40194 ---- delta_t= 0.0068866 --*
| E(kin)+E(poten)=      1826.958 E(kin)=      1181.373 temperature=   1720.678 |
|   E(poten)=   645.5850027       grad=    13.6199357      ANGL=    54.3102217 |
|       BOND=     1.6750384       CDIH=   139.2244287      HBDA=     0.0694791 |
|       IMPR=   330.2935786        VDW=     0.0000000   eefxpot=  -632.8474985 |
|      hbond=    11.7001926        noe=   554.0784881       tDB=   187.0810740 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068866 --*
| E(kin)+E(poten)=      1834.752 E(kin)=      1181.373 temperature=   1720.678 |
|   E(poten)=   653.3784994       grad=    13.6895588      ANGL=    54.4895215 |
|       BOND=     1.6750384       CDIH=   139.2244287      HBDA=     0.0694791 |
|       IMPR=   333.0406689        VDW=     0.0000000   eefxpot=  -638.1109651 |
|      hbond=    11.7001926        noe=   559.5022180       tDB=   191.7879173 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=     0.401 ---- delta_t= 0.0064021 --*
| E(kin)+E(poten)=      1862.109 E(kin)=      1156.572 temperature=   1684.554 |
|   E(poten)=   705.5373010       grad=    15.0481558      ANGL=    69.4069579 |
|       BOND=     1.6407227       CDIH=   129.0883087      HBDA=     1.1639440 |
|       IMPR=   309.2626567        VDW=     0.0000000   eefxpot=  -573.8221799 |
|      hbond=     7.4813928        noe=   567.9205726       tDB=   193.3949256 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064021 --*
| E(kin)+E(poten)=      1870.563 E(kin)=      1156.572 temperature=   1684.554 |
|   E(poten)=   713.9910022       grad=    15.1211215      ANGL=    69.6360998 |
|       BOND=     1.6407227       CDIH=   129.0883087      HBDA=     1.1639440 |
|       IMPR=   311.8348194        VDW=     0.0000000   eefxpot=  -578.5947056 |
|      hbond=     7.4813928        noe=   573.4798196       tDB=   198.2606009 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40504 ---- delta_t=  0.006738 --*
| E(kin)+E(poten)=      1791.575 E(kin)=      1150.098 temperature=   1675.125 |
|   E(poten)=   641.4765545       grad=    14.8616410      ANGL=    65.7701923 |
|       BOND=     7.7262854       CDIH=   122.2361957      HBDA=     2.5601384 |
|       IMPR=   299.8919748        VDW=     0.0000000   eefxpot=  -619.9551725 |
|      hbond=     7.3189197        noe=   558.8569539       tDB=   197.0710667 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006738 --*
| E(kin)+E(poten)=      1799.559 E(kin)=      1150.098 temperature=   1675.125 |
|   E(poten)=   649.4603964       grad=    14.9294827      ANGL=    65.9873269 |
|       BOND=     7.7262854       CDIH=   122.2361957      HBDA=     2.5601384 |
|       IMPR=   302.3862010        VDW=     0.0000000   eefxpot=  -625.1113907 |
|      hbond=     7.3189197        noe=   564.3274612       tDB=   202.0292587 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40474 ---- delta_t= 0.0060796 --*
| E(kin)+E(poten)=      1813.565 E(kin)=      1172.119 temperature=   1707.198 |
|   E(poten)=   641.4465767       grad=    13.8931188      ANGL=    39.1333704 |
|       BOND=     7.1694968       CDIH=   111.9892166      HBDA=     0.1038360 |
|       IMPR=   341.9557779        VDW=     0.0000000   eefxpot=  -577.9635002 |
|      hbond=     3.4662350        noe=   512.5823845       tDB=   203.0097597 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060796 --*
| E(kin)+E(poten)=      1821.857 E(kin)=      1172.119 temperature=   1707.198 |
|   E(poten)=   649.7380563       grad=    13.9651888      ANGL=    39.2625699 |
|       BOND=     7.1694968       CDIH=   111.9892166      HBDA=     0.1038360 |
|       IMPR=   344.7998632        VDW=     0.0000000   eefxpot=  -582.7704888 |
|      hbond=     3.4662350        noe=   517.5999907       tDB=   208.1173369 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40416 ---- delta_t= 0.0065149 --*
| E(kin)+E(poten)=      1723.648 E(kin)=      1122.853 temperature=   1635.443 |
|   E(poten)=   600.7950423       grad=    14.7698719      ANGL=    47.2921756 |
|       BOND=     4.6465201       CDIH=   156.7267647      HBDA=     1.7579983 |
|       IMPR=   299.1151069        VDW=     0.0000000   eefxpot=  -552.3335716 |
|      hbond=     1.0024161        noe=   434.1197089       tDB=   208.4679233 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065149 --*
| E(kin)+E(poten)=      1731.193 E(kin)=      1122.853 temperature=   1635.443 |
|   E(poten)=   608.3396302       grad=    14.8364329      ANGL=    47.4483077 |
|       BOND=     4.6465201       CDIH=   156.7267647      HBDA=     1.7579983 |
|       IMPR=   301.6028101        VDW=     0.0000000   eefxpot=  -556.9272614 |
|      hbond=     1.0024161        noe=   438.3692218       tDB=   213.7128527 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40538 ---- delta_t= 0.0062392 --*
| E(kin)+E(poten)=      1719.745 E(kin)=      1150.060 temperature=   1675.069 |
|   E(poten)=   569.6852364       grad=    13.9625305      ANGL=    60.9061537 |
|       BOND=     3.0992687       CDIH=    95.8501492      HBDA=     0.0000000 |
|       IMPR=   260.6095530        VDW=     0.0000000   eefxpot=  -576.5563181 |
|      hbond=     5.3213437        noe=   509.4191300       tDB=   211.0359563 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062392 --*
| E(kin)+E(poten)=      1727.615 E(kin)=      1150.060 temperature=   1675.069 |
|   E(poten)=   577.5546061       grad=    14.0356463      ANGL=    61.1072335 |
|       BOND=     3.0992687       CDIH=    95.8501492      HBDA=     0.0000000 |
|       IMPR=   262.7771081        VDW=     0.0000000   eefxpot=  -581.3516819 |
|      hbond=     5.3213437        noe=   514.4057113       tDB=   216.3454734 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40425 ---- delta_t=  0.006341 --*
| E(kin)+E(poten)=      1740.812 E(kin)=      1148.366 temperature=   1672.602 |
|   E(poten)=   592.4463908       grad=    13.8665913      ANGL=    47.1109791 |
|       BOND=     7.0539376       CDIH=   108.7620263      HBDA=     0.4852567 |
|       IMPR=   288.1628278        VDW=     0.0000000   eefxpot=  -694.4074583 |
|      hbond=     1.6666862        noe=   617.7663194       tDB=   215.8458161 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006341 --*
| E(kin)+E(poten)=      1749.066 E(kin)=      1148.366 temperature=   1672.602 |
|   E(poten)=   600.7008567       grad=    13.9361205      ANGL=    47.2665145 |
|       BOND=     7.0539376       CDIH=   108.7620263      HBDA=     0.4852567 |
|       IMPR=   290.5594929        VDW=     0.0000000   eefxpot=  -700.1828810 |
|      hbond=     1.6666862        noe=   623.8134690       tDB=   221.2763546 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40211 ---- delta_t= 0.0072611 --*
| E(kin)+E(poten)=      1651.916 E(kin)=      1115.175 temperature=   1624.259 |
|   E(poten)=   536.7409794       grad=    14.7611624      ANGL=    70.2525663 |
|       BOND=     9.5341915       CDIH=   117.0908864      HBDA=     1.5658168 |
|       IMPR=   282.9557861        VDW=     0.0000000   eefxpot=  -703.2960903 |
|      hbond=     0.2934717        noe=   533.4284161       tDB=   224.9159348 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072611 --*
| E(kin)+E(poten)=      1659.532 E(kin)=      1115.175 temperature=   1624.259 |
|   E(poten)=   544.3572368       grad=    14.8315228      ANGL=    70.4845002 |
|       BOND=     9.5341915       CDIH=   117.0908864      HBDA=     1.5658168 |
|       IMPR=   285.3091738        VDW=     0.0000000   eefxpot=  -709.1455144 |
|      hbond=     0.2934717        noe=   538.6500570       tDB=   230.5746538 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40009 ---- delta_t= 0.0071492 --*
| E(kin)+E(poten)=      1584.630 E(kin)=      1099.371 temperature=   1601.241 |
|   E(poten)=   485.2584143       grad=    14.2341631      ANGL=    81.0608397 |
|       BOND=     2.3288324       CDIH=    92.1042870      HBDA=     1.7852584 |
|       IMPR=   248.8867402        VDW=     0.0000000   eefxpot=  -662.9546665 |
|      hbond=     5.3866778        noe=   487.7276744       tDB=   228.9327711 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071492 --*
| E(kin)+E(poten)=      1591.988 E(kin)=      1099.371 temperature=   1601.241 |
|   E(poten)=   492.6162905       grad=    14.3030541      ANGL=    81.3284505 |
|       BOND=     2.3288324       CDIH=    92.1042870      HBDA=     1.7852584 |
|       IMPR=   250.9567263        VDW=     0.0000000   eefxpot=  -668.4684474 |
|      hbond=     5.3866778        noe=   492.5019485       tDB=   234.6925571 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40262 ---- delta_t= 0.0071341 --*
| E(kin)+E(poten)=      1629.102 E(kin)=      1126.456 temperature=   1640.690 |
|   E(poten)=   502.6461156       grad=    14.4358552      ANGL=    50.7145227 |
|       BOND=     1.8117518       CDIH=   127.5596240      HBDA=     1.7283534 |
|       IMPR=   293.4791271        VDW=     0.0000000   eefxpot=  -684.5703279 |
|      hbond=     5.0698852        noe=   470.6802866       tDB=   236.1728927 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071341 --*
| E(kin)+E(poten)=      1636.566 E(kin)=      1126.456 temperature=   1640.690 |
|   E(poten)=   510.1101617       grad=    14.5060637      ANGL=    50.8819593 |
|       BOND=     1.8117518       CDIH=   127.5596240      HBDA=     1.7283534 |
|       IMPR=   295.9200206        VDW=     0.0000000   eefxpot=  -690.2639636 |
|      hbond=     5.0698852        noe=   475.2876730       tDB=   242.1148580 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40133 ---- delta_t= 0.0063882 --*
| E(kin)+E(poten)=      1609.916 E(kin)=      1111.242 temperature=   1618.531 |
|   E(poten)=   498.6737887       grad=    14.0480386      ANGL=    51.1312066 |
|       BOND=     3.4976640       CDIH=   135.7146463      HBDA=     3.8388295 |
|       IMPR=   259.0296124        VDW=     0.0000000   eefxpot=  -708.3145650 |
|      hbond=     5.4531471        noe=   505.4824478       tDB=   242.8407999 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063882 --*
| E(kin)+E(poten)=      1617.406 E(kin)=      1111.242 temperature=   1618.531 |
|   E(poten)=   506.1636607       grad=    14.1123820      ANGL=    51.3000116 |
|       BOND=     3.4976640       CDIH=   135.7146463      HBDA=     3.8388295 |
|       IMPR=   261.1839411        VDW=     0.0000000   eefxpot=  -714.2055609 |
|      hbond=     5.4531471        noe=   510.4304809       tDB=   248.9505011 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40333 ---- delta_t= 0.0059139 --*
| E(kin)+E(poten)=      1606.988 E(kin)=      1069.530 temperature=   1557.777 |
|   E(poten)=   537.4585046       grad=    13.7443375      ANGL=    49.9278248 |
|       BOND=     3.4941208       CDIH=    96.0454627      HBDA=     0.6369212 |
|       IMPR=   315.9651115        VDW=     0.0000000   eefxpot=  -662.5501905 |
|      hbond=     5.7064575        noe=   481.5414278       tDB=   246.6913687 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059139 --*
| E(kin)+E(poten)=      1615.191 E(kin)=      1069.530 temperature=   1557.777 |
|   E(poten)=   545.6609872       grad=    13.8208096      ANGL=    50.0926555 |
|       BOND=     3.4941208       CDIH=    96.0454627      HBDA=     0.6369212 |
|       IMPR=   318.5930890        VDW=     0.0000000   eefxpot=  -668.0608208 |
|      hbond=     5.7064575        noe=   486.2551269       tDB=   252.8979745 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40481 ---- delta_t= 0.0057982 --*
| E(kin)+E(poten)=      1543.185 E(kin)=      1086.716 temperature=   1582.808 |
|   E(poten)=   456.4694986       grad=    13.3875049      ANGL=    42.3562022 |
|       BOND=     2.4981047       CDIH=   124.0846004      HBDA=     1.7673251 |
|       IMPR=   283.7406063        VDW=     0.0000000   eefxpot=  -708.2899962 |
|      hbond=     3.6338279        noe=   452.2064666       tDB=   254.4723615 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057982 --*
| E(kin)+E(poten)=      1550.623 E(kin)=      1086.716 temperature=   1582.808 |
|   E(poten)=   463.9072613       grad=    13.4554067      ANGL=    42.4960397 |
|       BOND=     2.4981047       CDIH=   124.0846004      HBDA=     1.7673251 |
|       IMPR=   286.1005079        VDW=     0.0000000   eefxpot=  -714.1809215 |
|      hbond=     3.6338279        noe=   456.6330627       tDB=   260.8747143 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40255 ---- delta_t= 0.0058642 --*
| E(kin)+E(poten)=      1597.682 E(kin)=      1062.602 temperature=   1547.686 |
|   E(poten)=   535.0800884       grad=    14.1143623      ANGL=    51.3098796 |
|       BOND=     4.7802172       CDIH=   105.6712866      HBDA=     0.1024603 |
|       IMPR=   273.5186958        VDW=     0.0000000   eefxpot=  -686.5615669 |
|      hbond=    19.5303431        noe=   504.0498052       tDB=   262.6789675 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058642 --*
| E(kin)+E(poten)=      1605.959 E(kin)=      1062.602 temperature=   1547.686 |
|   E(poten)=   543.3570590       grad=    14.1843632      ANGL=    51.4792800 |
|       BOND=     4.7802172       CDIH=   105.6712866      HBDA=     0.1024603 |
|       IMPR=   275.7935246        VDW=     0.0000000   eefxpot=  -692.2716338 |
|      hbond=    19.5303431        noe=   508.9838112       tDB=   269.2877698 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40561 ---- delta_t= 0.0070357 --*
| E(kin)+E(poten)=      1629.456 E(kin)=      1066.854 temperature=   1553.879 |
|   E(poten)=   562.6023344       grad=    14.3225657      ANGL=    63.4975802 |
|       BOND=     1.7833900       CDIH=   106.4457193      HBDA=     1.6712389 |
|       IMPR=   261.4641572        VDW=     0.0000000   eefxpot=  -671.9554594 |
|      hbond=     5.0785771        noe=   527.5462302       tDB=   267.0709009 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070357 --*
| E(kin)+E(poten)=      1638.135 E(kin)=      1066.854 temperature=   1553.879 |
|   E(poten)=   571.2811108       grad=    14.3941351      ANGL=    63.7072098 |
|       BOND=     1.7833900       CDIH=   106.4457193      HBDA=     1.6712389 |
|       IMPR=   263.6388143        VDW=     0.0000000   eefxpot=  -677.5442663 |
|      hbond=     5.0785771        noe=   532.7103000       tDB=   273.7901277 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40526 ---- delta_t= 0.0080303 --*
| E(kin)+E(poten)=      1555.526 E(kin)=      1031.532 temperature=   1502.433 |
|   E(poten)=   523.9939184       grad=    14.5591946      ANGL=    61.2743946 |
|       BOND=    15.9341251       CDIH=   135.6073971      HBDA=     0.9198112 |
|       IMPR=   281.0520994        VDW=     0.0000000   eefxpot=  -733.3810595 |
|      hbond=    14.1649023        noe=   475.3837645       tDB=   273.0384837 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0080303 --*
| E(kin)+E(poten)=      1563.490 E(kin)=      1031.532 temperature=   1502.433 |
|   E(poten)=   531.9572716       grad=    14.6236590      ANGL=    61.4766924 |
|       BOND=    15.9341251       CDIH=   135.6073971      HBDA=     0.9198112 |
|       IMPR=   283.3896037        VDW=     0.0000000   eefxpot=  -739.4805740 |
|      hbond=    14.1649023        noe=   480.0371483       tDB=   279.9081655 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=    0.4035 ---- delta_t=  0.006912 --*
| E(kin)+E(poten)=      1521.529 E(kin)=      1060.350 temperature=   1544.407 |
|   E(poten)=   461.1785914       grad=    14.1043218      ANGL=    59.7772443 |
|       BOND=     0.7742261       CDIH=   108.9235241      HBDA=     0.4761412 |
|       IMPR=   311.9899474        VDW=     0.0000000   eefxpot=  -757.2424159 |
|      hbond=     5.1783872        noe=   451.5723343       tDB=   279.7292028 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006912 --*
| E(kin)+E(poten)=      1529.481 E(kin)=      1060.350 temperature=   1544.407 |
|   E(poten)=   469.1309035       grad=    14.1808352      ANGL=    59.9745958 |
|       BOND=     0.7742261       CDIH=   108.9235241      HBDA=     0.4761412 |
|       IMPR=   314.5847593        VDW=     0.0000000   eefxpot=  -763.5403803 |
|      hbond=     5.1783872        noe=   455.9926781       tDB=   286.7669722 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40405 ---- delta_t=  0.006809 --*
| E(kin)+E(poten)=      1516.454 E(kin)=      1036.355 temperature=   1509.457 |
|   E(poten)=   480.0996627       grad=    14.6395056      ANGL=    71.8375471 |
|       BOND=     0.9210154       CDIH=    90.8817738      HBDA=     0.5875349 |
|       IMPR=   314.8494328        VDW=     0.0000000   eefxpot=  -776.3942887 |
|      hbond=     0.8767406        noe=   489.8002295       tDB=   286.7396772 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006809 --*
| E(kin)+E(poten)=      1524.861 E(kin)=      1036.355 temperature=   1509.457 |
|   E(poten)=   488.5067558       grad=    14.7195238      ANGL=    72.0747084 |
|       BOND=     0.9210154       CDIH=    90.8817738      HBDA=     0.5875349 |
|       IMPR=   317.4680980        VDW=     0.0000000   eefxpot=  -782.8517140 |
|      hbond=     0.8767406        noe=   494.5947847       tDB=   293.9538140 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40369 ---- delta_t= 0.0070005 --*
| E(kin)+E(poten)=      1554.111 E(kin)=      1024.932 temperature=   1492.820 |
|   E(poten)=   529.1787520       grad=    14.6895351      ANGL=    56.0236540 |
|       BOND=     5.2928963       CDIH=   151.8325166      HBDA=     1.4705273 |
|       IMPR=   230.9753691        VDW=     0.0000000   eefxpot=  -689.9003436 |
|      hbond=    14.2030444        noe=   465.4850633       tDB=   293.7960245 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070005 --*
| E(kin)+E(poten)=      1562.427 E(kin)=      1024.932 temperature=   1492.820 |
|   E(poten)=   537.4951145       grad=    14.7497570      ANGL=    56.2086173 |
|       BOND=     5.2928963       CDIH=   151.8325166      HBDA=     1.4705273 |
|       IMPR=   232.8964181        VDW=     0.0000000   eefxpot=  -695.6383250 |
|      hbond=    14.2030444        noe=   470.0416167       tDB=   301.1878028 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40134 ---- delta_t= 0.0063135 --*
| E(kin)+E(poten)=      1486.129 E(kin)=      1024.448 temperature=   1492.115 |
|   E(poten)=   461.6810602       grad=    13.7512060      ANGL=    47.7274396 |
|       BOND=     9.3810149       CDIH=    83.1633570      HBDA=     1.3553552 |
|       IMPR=   293.8764432        VDW=     0.0000000   eefxpot=  -793.8481932 |
|      hbond=     3.9055901        noe=   514.6812730       tDB=   301.4387804 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063135 --*
| E(kin)+E(poten)=      1494.750 E(kin)=      1024.448 temperature=   1492.115 |
|   E(poten)=   470.3023735       grad=    13.8256966      ANGL=    47.8850119 |
|       BOND=     9.3810149       CDIH=    83.1633570      HBDA=     1.3553552 |
|       IMPR=   296.3206115        VDW=     0.0000000   eefxpot=  -800.4506230 |
|      hbond=     3.9055901        noe=   519.7193667       tDB=   309.0226893 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40045 ---- delta_t= 0.0060781 --*
| E(kin)+E(poten)=      1543.390 E(kin)=       968.326 temperature=   1410.373 |
|   E(poten)=   575.0641617       grad=    16.0495308      ANGL=    80.7541604 |
|       BOND=     2.8555213       CDIH=   131.5180802      HBDA=     0.2004013 |
|       IMPR=   268.5949931        VDW=     0.0000000   eefxpot=  -726.1809906 |
|      hbond=     2.2046601        noe=   507.3837440       tDB=   307.7335918 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060781 --*
| E(kin)+E(poten)=      1552.560 E(kin)=       968.326 temperature=   1410.373 |
|   E(poten)=   584.2339581       grad=    16.1223101      ANGL=    81.0207662 |
|       BOND=     2.8555213       CDIH=   131.5180802      HBDA=     0.2004013 |
|       IMPR=   270.8289203        VDW=     0.0000000   eefxpot=  -732.2206993 |
|      hbond=     2.2046601        noe=   512.3504241       tDB=   315.4758838 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40499 ---- delta_t= 0.0065554 --*
| E(kin)+E(poten)=      1608.303 E(kin)=      1002.978 temperature=   1460.844 |
|   E(poten)=   605.3246505       grad=    14.5385915      ANGL=    58.9588164 |
|       BOND=     1.4356708       CDIH=   140.0099316      HBDA=     0.2138422 |
|       IMPR=   276.6957957        VDW=     0.0000000   eefxpot=  -764.5211636 |
|      hbond=     7.7167789        noe=   567.3804721       tDB=   317.4345063 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065554 --*
| E(kin)+E(poten)=      1617.980 E(kin)=      1002.978 temperature=   1460.844 |
|   E(poten)=   615.0023978       grad=    14.6122466      ANGL=    59.1534607 |
|       BOND=     1.4356708       CDIH=   140.0099316      HBDA=     0.2138422 |
|       IMPR=   278.9971085        VDW=     0.0000000   eefxpot=  -770.8797796 |
|      hbond=     7.7167789        noe=   572.9344651       tDB=   325.4209195 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40393 ---- delta_t= 0.0058914 --*
| E(kin)+E(poten)=      1588.772 E(kin)=      1008.879 temperature=   1469.439 |
|   E(poten)=   579.8930557       grad=    15.2093703      ANGL=    60.7049557 |
|       BOND=     5.7983906       CDIH=   100.6192236      HBDA=     2.1089525 |
|       IMPR=   312.6987546        VDW=     0.0000000   eefxpot=  -770.2198717 |
|      hbond=     0.6245931        noe=   542.4189342       tDB=   325.1391232 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058914 --*
| E(kin)+E(poten)=      1598.657 E(kin)=      1008.879 temperature=   1469.439 |
|   E(poten)=   589.7779469       grad=    15.2903531      ANGL=    60.9053748 |
|       BOND=     5.7983906       CDIH=   100.6192236      HBDA=     2.1089525 |
|       IMPR=   315.2995023        VDW=     0.0000000   eefxpot=  -776.6258697 |
|      hbond=     0.6245931        noe=   547.7284255       tDB=   333.3193541 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40572 ---- delta_t= 0.0064399 --*
| E(kin)+E(poten)=      1519.669 E(kin)=       962.033 temperature=   1401.207 |
|   E(poten)=   557.6355765       grad=    15.8395493      ANGL=    62.6660135 |
|       BOND=    11.5071669       CDIH=   154.1616265      HBDA=     0.0176604 |
|       IMPR=   264.7278537        VDW=     0.0000000   eefxpot=  -808.7316751 |
|      hbond=     4.1169691        noe=   538.2723323       tDB=   330.8976291 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064399 --*
| E(kin)+E(poten)=      1528.946 E(kin)=       962.033 temperature=   1401.207 |
|   E(poten)=   566.9127137       grad=    15.9084942      ANGL=    62.8728971 |
|       BOND=    11.5071669       CDIH=   154.1616265      HBDA=     0.0176604 |
|       IMPR=   266.9296016        VDW=     0.0000000   eefxpot=  -815.4579158 |
|      hbond=     4.1169691        noe=   543.5416562       tDB=   339.2230517 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40309 ---- delta_t= 0.0068049 --*
| E(kin)+E(poten)=      1464.903 E(kin)=       982.604 temperature=   1431.169 |
|   E(poten)=   482.2988568       grad=    14.5385346      ANGL=    74.3450083 |
|       BOND=     1.1168651       CDIH=   106.9016218      HBDA=     1.1047695 |
|       IMPR=   259.1174217        VDW=     0.0000000   eefxpot=  -867.7264223 |
|      hbond=     6.1988863        noe=   561.7060023       tDB=   339.5347041 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068049 --*
| E(kin)+E(poten)=      1474.128 E(kin)=       982.604 temperature=   1431.169 |
|   E(poten)=   491.5232708       grad=    14.6144264      ANGL=    74.5904555 |
|       BOND=     1.1168651       CDIH=   106.9016218      HBDA=     1.1047695 |
|       IMPR=   261.2725358        VDW=     0.0000000   eefxpot=  -874.9434187 |
|      hbond=     6.1988863        noe=   567.2044158       tDB=   348.0771396 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40587 ---- delta_t= 0.0062228 --*
| E(kin)+E(poten)=      1415.774 E(kin)=       981.258 temperature=   1429.209 |
|   E(poten)=   434.5150680       grad=    13.9817681      ANGL=    44.7448393 |
|       BOND=     1.0371755       CDIH=    99.5852415      HBDA=     1.9009043 |
|       IMPR=   298.7242060        VDW=     0.0000000   eefxpot=  -819.4202582 |
|      hbond=     2.5526540        noe=   457.5657868       tDB=   347.8245188 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062228 --*
| E(kin)+E(poten)=      1424.820 E(kin)=       981.258 temperature=   1429.209 |
|   E(poten)=   443.5617911       grad=    14.0606558      ANGL=    44.8925653 |
|       BOND=     1.0371755       CDIH=    99.5852415      HBDA=     1.9009043 |
|       IMPR=   301.2086722        VDW=     0.0000000   eefxpot=  -826.2353134 |
|      hbond=     2.5526540        noe=   462.0445742       tDB=   356.5753175 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=    0.4038 ---- delta_t= 0.0060807 --*
| E(kin)+E(poten)=      1459.529 E(kin)=       911.670 temperature=   1327.853 |
|   E(poten)=   547.8588751       grad=    17.0828701      ANGL=    82.9937751 |
|       BOND=     9.5823450       CDIH=   165.9417527      HBDA=     0.7260114 |
|       IMPR=   295.9461911        VDW=     0.0000000   eefxpot=  -801.6596763 |
|      hbond=     7.0467116        noe=   433.0567755       tDB=   354.2249890 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060807 --*
| E(kin)+E(poten)=      1468.748 E(kin)=       911.670 temperature=   1327.853 |
|   E(poten)=   557.0780153       grad=    17.1568326      ANGL=    83.2677705 |
|       BOND=     9.5823450       CDIH=   165.9417527      HBDA=     0.7260114 |
|       IMPR=   298.4076165        VDW=     0.0000000   eefxpot=  -808.3271908 |
|      hbond=     7.0467116        noe=   437.2958950       tDB=   363.1371034 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40457 ---- delta_t= 0.0066896 --*
| E(kin)+E(poten)=      1418.208 E(kin)=       959.741 temperature=   1397.868 |
|   E(poten)=   458.4675239       grad=    14.3346461      ANGL=    59.8913942 |
|       BOND=     4.9240198       CDIH=    93.8588402      HBDA=     1.7166092 |
|       IMPR=   308.5558641        VDW=     0.0000000   eefxpot=  -888.5456377 |
|      hbond=     3.5092161        noe=   511.4487050       tDB=   363.1085130 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066896 --*
| E(kin)+E(poten)=      1427.725 E(kin)=       959.741 temperature=   1397.868 |
|   E(poten)=   467.9839339       grad=    14.4157325      ANGL=    60.0891186 |
|       BOND=     4.9240198       CDIH=    93.8588402      HBDA=     1.7166092 |
|       IMPR=   311.1221317        VDW=     0.0000000   eefxpot=  -895.9356962 |
|      hbond=     3.5092161        noe=   516.4554752       tDB=   372.2442192 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40327 ---- delta_t= 0.0060648 --*
| E(kin)+E(poten)=      1464.207 E(kin)=       937.569 temperature=   1365.576 |
|   E(poten)=   526.6374911       grad=    15.6171173      ANGL=    59.9921261 |
|       BOND=     3.2784164       CDIH=   153.7838867      HBDA=     0.3082195 |
|       IMPR=   270.0626662        VDW=     0.0000000   eefxpot=  -842.9752217 |
|      hbond=     0.9131368        noe=   507.1124433       tDB=   374.1618179 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060648 --*
| E(kin)+E(poten)=      1474.017 E(kin)=       937.569 temperature=   1365.576 |
|   E(poten)=   536.4478030       grad=    15.6876066      ANGL=    60.1901886 |
|       BOND=     3.2784164       CDIH=   153.7838867      HBDA=     0.3082195 |
|       IMPR=   272.3087993        VDW=     0.0000000   eefxpot=  -849.9863150 |
|      hbond=     0.9131368        noe=   512.0760931       tDB=   383.5753776 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40584 ---- delta_t= 0.0059432 --*
| E(kin)+E(poten)=      1426.649 E(kin)=       937.223 temperature=   1365.071 |
|   E(poten)=   489.4262188       grad=    14.8237216      ANGL=    54.3282968 |
|       BOND=     2.4234672       CDIH=   100.7475028      HBDA=     2.2246816 |
|       IMPR=   311.1791675        VDW=     0.0000000   eefxpot=  -861.2508165 |
|      hbond=     3.0542710        noe=   492.9303333       tDB=   383.7893151 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059432 --*
| E(kin)+E(poten)=      1436.735 E(kin)=       937.223 temperature=   1365.071 |
|   E(poten)=   499.5116217       grad=    14.9075861      ANGL=    54.5076634 |
|       BOND=     2.4234672       CDIH=   100.7475028      HBDA=     2.2246816 |
|       IMPR=   313.7672598        VDW=     0.0000000   eefxpot=  -868.4138815 |
|      hbond=     3.0542710        noe=   497.7554651       tDB=   393.4451923 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40063 ---- delta_t= 0.0062971 --*
| E(kin)+E(poten)=      1405.823 E(kin)=       912.474 temperature=   1329.023 |
|   E(poten)=   493.3492779       grad=    14.9314847      ANGL=    51.3219950 |
|       BOND=     2.8161812       CDIH=   110.6473443      HBDA=     0.6994458 |
|       IMPR=   314.6624795        VDW=     0.0000000   eefxpot=  -865.8612021 |
|      hbond=     0.9650328        noe=   482.1172945       tDB=   395.9807069 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062971 --*
| E(kin)+E(poten)=      1416.090 E(kin)=       912.474 temperature=   1329.023 |
|   E(poten)=   503.6164897       grad=    15.0123293      ANGL=    51.4914299 |
|       BOND=     2.8161812       CDIH=   110.6473443      HBDA=     0.6994458 |
|       IMPR=   317.2795800        VDW=     0.0000000   eefxpot=  -873.0627144 |
|      hbond=     0.9650328        noe=   486.8368670       tDB=   405.9433231 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40387 ---- delta_t=  0.005997 --*
| E(kin)+E(poten)=      1375.318 E(kin)=       901.969 temperature=   1313.723 |
|   E(poten)=   473.3492984       grad=    15.5912691      ANGL=    71.8151396 |
|       BOND=     3.7625577       CDIH=   141.3738339      HBDA=     0.8538343 |
|       IMPR=   253.9529503        VDW=     0.0000000   eefxpot=  -852.4215660 |
|      hbond=     2.4484957        noe=   448.5047771       tDB=   403.0592758 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005997 --*
| E(kin)+E(poten)=      1385.109 E(kin)=       901.969 temperature=   1313.723 |
|   E(poten)=   483.1399426       grad=    15.6658361      ANGL=    72.0522298 |
|       BOND=     3.7625577       CDIH=   141.3738339      HBDA=     0.8538343 |
|       IMPR=   256.0651253        VDW=     0.0000000   eefxpot=  -859.5113182 |
|      hbond=     2.4484957        noe=   452.8951536       tDB=   413.2000305 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40307 ---- delta_t= 0.0061639 --*
| E(kin)+E(poten)=      1381.410 E(kin)=       908.076 temperature=   1322.619 |
|   E(poten)=   473.3334685       grad=    13.9295551      ANGL=    52.4613564 |
|       BOND=     4.5524094       CDIH=   120.3071925      HBDA=     0.1941023 |
|       IMPR=   242.8155691        VDW=     0.0000000   eefxpot=  -907.7508491 |
|      hbond=     0.9606053        noe=   546.4332873       tDB=   413.3597952 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061639 --*
| E(kin)+E(poten)=      1391.801 E(kin)=       908.076 temperature=   1322.619 |
|   E(poten)=   483.7251189       grad=    14.0011799      ANGL=    52.6345568 |
|       BOND=     4.5524094       CDIH=   120.3071925      HBDA=     0.1941023 |
|       IMPR=   244.8350374        VDW=     0.0000000   eefxpot=  -915.3005051 |
|      hbond=     0.9606053        noe=   551.7820896       tDB=   423.7596307 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=     0.404 ---- delta_t= 0.0063794 --*
| E(kin)+E(poten)=      1412.980 E(kin)=       911.241 temperature=   1327.228 |
|   E(poten)=   501.7394073       grad=    14.7452641      ANGL=    50.5034769 |
|       BOND=     1.7674524       CDIH=   137.7975830      HBDA=     0.1480976 |
|       IMPR=   287.2032042        VDW=     0.0000000   eefxpot=  -951.2600997 |
|      hbond=     0.7915026        noe=   553.0661009       tDB=   421.7220895 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063794 --*
| E(kin)+E(poten)=      1423.648 E(kin)=       911.241 temperature=   1327.228 |
|   E(poten)=   512.4072351       grad=    14.8190049      ANGL=    50.6702089 |
|       BOND=     1.7674524       CDIH=   137.7975830      HBDA=     0.1480976 |
|       IMPR=   289.5919244        VDW=     0.0000000   eefxpot=  -959.1718992 |
|      hbond=     0.7915026        noe=   558.4801309       tDB=   432.3322346 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40257 ---- delta_t= 0.0070899 --*
| E(kin)+E(poten)=      1367.037 E(kin)=       874.757 temperature=   1274.089 |
|   E(poten)=   492.2804490       grad=    15.9988292      ANGL=    59.6626973 |
|       BOND=     1.6439289       CDIH=   166.6374385      HBDA=     0.5090762 |
|       IMPR=   250.5503627        VDW=     0.0000000   eefxpot=  -955.7844735 |
|      hbond=     1.8311513        noe=   532.7076819       tDB=   434.5225857 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070899 --*
| E(kin)+E(poten)=      1377.516 E(kin)=       874.757 temperature=   1274.089 |
|   E(poten)=   502.7589164       grad=    16.0681776      ANGL=    59.8596770 |
|       BOND=     1.6439289       CDIH=   166.6374385      HBDA=     0.5090762 |
|       IMPR=   252.6342232        VDW=     0.0000000   eefxpot=  -963.7338594 |
|      hbond=     1.8311513        noe=   537.9222134       tDB=   445.4550674 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=    0.4044 ---- delta_t= 0.0067263 --*
| E(kin)+E(poten)=      1369.462 E(kin)=       887.873 temperature=   1293.192 |
|   E(poten)=   481.5895293       grad=    14.8186075      ANGL=    50.9782476 |
|       BOND=     2.6486495       CDIH=   150.7037268      HBDA=     0.9221451 |
|       IMPR=   280.4846643        VDW=     0.0000000   eefxpot=  -962.2724555 |
|      hbond=     1.5903060        noe=   512.4950032       tDB=   444.0392422 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067263 --*
| E(kin)+E(poten)=      1380.148 E(kin)=       887.873 temperature=   1293.192 |
|   E(poten)=   492.2754650       grad=    14.8939064      ANGL=    51.1465470 |
|       BOND=     2.6486495       CDIH=   150.7037268      HBDA=     0.9221451 |
|       IMPR=   282.8174495        VDW=     0.0000000   eefxpot=  -970.2756561 |
|      hbond=     1.5903060        noe=   517.5114654       tDB=   455.2108316 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40384 ---- delta_t= 0.0061435 --*
| E(kin)+E(poten)=      1318.086 E(kin)=       855.689 temperature=   1246.316 |
|   E(poten)=   462.3974796       grad=    15.2831306      ANGL=    65.1458565 |
|       BOND=     0.4993241       CDIH=   125.3546465      HBDA=     2.3690016 |
|       IMPR=   312.6795404        VDW=     0.0000000   eefxpot= -1021.9020077 |
|      hbond=    10.7931042        noe=   509.8170924       tDB=   457.6409215 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061435 --*
| E(kin)+E(poten)=      1328.907 E(kin)=       855.689 temperature=   1246.316 |
|   E(poten)=   473.2183419       grad=    15.3657943      ANGL=    65.3609344 |
|       BOND=     0.4993241       CDIH=   125.3546465      HBDA=     2.3690016 |
|       IMPR=   315.2801503        VDW=     0.0000000   eefxpot= -1030.4013438 |
|      hbond=    10.7931042        noe=   514.8075593       tDB=   469.1549652 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40386 ---- delta_t= 0.0057041 --*
| E(kin)+E(poten)=      1289.545 E(kin)=       888.684 temperature=   1294.373 |
|   E(poten)=   400.8617429       grad=    13.4366552      ANGL=    44.0761332 |
|       BOND=     0.6786724       CDIH=   108.0853305      HBDA=     0.0807276 |
|       IMPR=   286.4110305        VDW=     0.0000000   eefxpot=  -978.8303281 |
|      hbond=     1.6160111        noe=   472.2313367       tDB=   466.5128292 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057041 --*
| E(kin)+E(poten)=      1300.292 E(kin)=       888.684 temperature=   1294.373 |
|   E(poten)=   411.6081901       grad=    13.5214857      ANGL=    44.2216457 |
|       BOND=     0.6786724       CDIH=   108.0853305      HBDA=     0.0807276 |
|       IMPR=   288.7931171        VDW=     0.0000000   eefxpot=  -986.9712809 |
|      hbond=     1.6160111        noe=   476.8540561       tDB=   478.2499105 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40253 ---- delta_t= 0.0069141 --*
| E(kin)+E(poten)=      1298.017 E(kin)=       836.731 temperature=   1218.704 |
|   E(poten)=   461.2854548       grad=    15.5067665      ANGL=    61.0361871 |
|       BOND=     2.2201678       CDIH=   129.8057733      HBDA=     0.0692850 |
|       IMPR=   296.4434312        VDW=     0.0000000   eefxpot=  -980.3112012 |
|      hbond=     1.1209579        noe=   472.8472929       tDB=   478.0535608 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069141 --*
| E(kin)+E(poten)=      1309.187 E(kin)=       836.731 temperature=   1218.704 |
|   E(poten)=   472.4552055       grad=    15.5879771      ANGL=    61.2376922 |
|       BOND=     2.2201678       CDIH=   129.8057733      HBDA=     0.0692850 |
|       IMPR=   298.9089445        VDW=     0.0000000   eefxpot=  -988.4644272 |
|      hbond=     1.1209579        noe=   477.4757721       tDB=   490.0810399 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40227 ---- delta_t= 0.0066844 --*
| E(kin)+E(poten)=      1304.800 E(kin)=       836.869 temperature=   1218.905 |
|   E(poten)=   467.9315249       grad=    14.8221441      ANGL=    59.6784168 |
|       BOND=     5.7218018       CDIH=   123.2075792      HBDA=     0.7984670 |
|       IMPR=   231.0272290        VDW=     0.0000000   eefxpot=  -968.9119725 |
|      hbond=     3.2534150        noe=   522.6329695       tDB=   490.5236189 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066844 --*
| E(kin)+E(poten)=      1316.317 E(kin)=       836.869 temperature=   1218.905 |
|   E(poten)=   479.4485883       grad=    14.8947136      ANGL=    59.8754462 |
|       BOND=     5.7218018       CDIH=   123.2075792      HBDA=     0.7984670 |
|       IMPR=   232.9487412        VDW=     0.0000000   eefxpot=  -976.9706597 |
|      hbond=     3.2534150        noe=   527.7488943       tDB=   502.8649032 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40088 ---- delta_t= 0.0062111 --*
| E(kin)+E(poten)=      1295.445 E(kin)=       832.989 temperature=   1213.253 |
|   E(poten)=   462.4561180       grad=    14.9801773      ANGL=    57.6778614 |
|       BOND=     4.0300585       CDIH=   172.0345674      HBDA=     0.5694445 |
|       IMPR=   232.3921214        VDW=     0.0000000   eefxpot=  -963.2162028 |
|      hbond=     0.6546629        noe=   457.9003174       tDB=   500.4132873 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062111 --*
| E(kin)+E(poten)=      1306.629 E(kin)=       832.989 temperature=   1213.253 |
|   E(poten)=   473.6406493       grad=    15.0492750      ANGL=    57.8682825 |
|       BOND=     4.0300585       CDIH=   172.0345674      HBDA=     0.5694445 |
|       IMPR=   234.3249171        VDW=     0.0000000   eefxpot=  -971.2272320 |
|      hbond=     0.6546629        noe=   462.3826539       tDB=   513.0032947 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40002 ---- delta_t= 0.0059542 --*
| E(kin)+E(poten)=      1348.815 E(kin)=       817.061 temperature=   1190.054 |
|   E(poten)=   531.7540917       grad=    15.2851545      ANGL=    58.9552372 |
|       BOND=     3.9860035       CDIH=   101.8395781      HBDA=     1.0286740 |
|       IMPR=   300.1225652        VDW=     0.0000000   eefxpot=  -989.3092198 |
|      hbond=     9.0150315        noe=   528.2306433       tDB=   517.8855785 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059542 --*
| E(kin)+E(poten)=      1361.478 E(kin)=       817.061 temperature=   1190.054 |
|   E(poten)=   544.4171307       grad=    15.3706852      ANGL=    59.1498700 |
|       BOND=     3.9860035       CDIH=   101.8395781      HBDA=     1.0286740 |
|       IMPR=   302.6187427        VDW=     0.0000000   eefxpot=  -997.5374960 |
|      hbond=     9.0150315        noe=   533.4014608       tDB=   530.9152660 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40054 ---- delta_t= 0.0065537 --*
| E(kin)+E(poten)=      1299.733 E(kin)=       829.503 temperature=   1208.177 |
|   E(poten)=   470.2293910       grad=    14.0334889      ANGL=    70.0954987 |
|       BOND=     1.7879699       CDIH=    93.8360530      HBDA=     0.7005829 |
|       IMPR=   224.1033152        VDW=     0.0000000   eefxpot= -1019.6642291 |
|      hbond=     1.5943340        noe=   567.7916121       tDB=   529.9842542 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065537 --*
| E(kin)+E(poten)=      1312.240 E(kin)=       829.503 temperature=   1208.177 |
|   E(poten)=   482.7362774       grad=    14.1123643      ANGL=    70.3269195 |
|       BOND=     1.7879699       CDIH=    93.8360530      HBDA=     0.7005829 |
|       IMPR=   225.9671988        VDW=     0.0000000   eefxpot= -1028.1448507 |
|      hbond=     1.5943340        noe=   573.3496619       tDB=   543.3184081 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40281 ---- delta_t= 0.0065701 --*
| E(kin)+E(poten)=      1317.403 E(kin)=       811.252 temperature=   1181.594 |
|   E(poten)=   506.1509986       grad=    15.2394025      ANGL=    67.5414273 |
|       BOND=     6.6382255       CDIH=   114.2452198      HBDA=     0.7163378 |
|       IMPR=   244.2876657        VDW=     0.0000000   eefxpot=  -963.3694318 |
|      hbond=     0.9526846        noe=   486.0854640       tDB=   549.0534057 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065701 --*
| E(kin)+E(poten)=      1330.217 E(kin)=       811.252 temperature=   1181.594 |
|   E(poten)=   518.9652963       grad=    15.3184778      ANGL=    67.7644138 |
|       BOND=     6.6382255       CDIH=   114.2452198      HBDA=     0.7163378 |
|       IMPR=   246.3194140        VDW=     0.0000000   eefxpot=  -971.3818061 |
|      hbond=     0.9526846        noe=   490.8436281       tDB=   562.8671789 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40649 ---- delta_t=  0.007132 --*
| E(kin)+E(poten)=      1287.432 E(kin)=       797.377 temperature=   1161.385 |
|   E(poten)=   490.0548674       grad=    15.0651181      ANGL=    70.7446405 |
|       BOND=     6.3212546       CDIH=   106.9530085      HBDA=     1.8270397 |
|       IMPR=   270.9174198        VDW=     0.0000000   eefxpot= -1050.6262924 |
|      hbond=     7.6286491        noe=   520.2294990       tDB=   556.0596487 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007132 --*
| E(kin)+E(poten)=      1300.263 E(kin)=       797.377 temperature=   1161.385 |
|   E(poten)=   502.8858060       grad=    15.1446293      ANGL=    70.9781976 |
|       BOND=     6.3212546       CDIH=   106.9530085      HBDA=     1.8270397 |
|       IMPR=   273.1706572        VDW=     0.0000000   eefxpot= -1059.3644182 |
|      hbond=     7.6286491        noe=   525.3217563       tDB=   570.0496612 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40477 ---- delta_t=  0.006674 --*
| E(kin)+E(poten)=      1313.640 E(kin)=       783.055 temperature=   1140.524 |
|   E(poten)=   530.5850834       grad=    14.9377832      ANGL=    71.8055426 |
|       BOND=     7.3319077       CDIH=   126.4708090      HBDA=     0.3116898 |
|       IMPR=   243.7640919        VDW=     0.0000000   eefxpot= -1045.8138642 |
|      hbond=     1.5335844        noe=   552.8389439       tDB=   572.3423782 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006674 --*
| E(kin)+E(poten)=      1327.018 E(kin)=       783.055 temperature=   1140.524 |
|   E(poten)=   543.9630377       grad=    15.0139746      ANGL=    72.0426046 |
|       BOND=     7.3319077       CDIH=   126.4708090      HBDA=     0.3116898 |
|       IMPR=   245.7914657        VDW=     0.0000000   eefxpot= -1054.5118461 |
|      hbond=     1.5335844        noe=   558.2506372       tDB=   586.7421852 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=    0.4002 ---- delta_t= 0.0060667 --*
| E(kin)+E(poten)=      1324.447 E(kin)=       805.282 temperature=   1172.898 |
|   E(poten)=   519.1652235       grad=    14.6417502      ANGL=    55.6289292 |
|       BOND=     2.7673152       CDIH=   112.5968161      HBDA=     1.7393085 |
|       IMPR=   262.3543958        VDW=     0.0000000   eefxpot=  -997.4897766 |
|      hbond=     4.2929066        noe=   490.2365445       tDB=   587.0387843 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060667 --*
| E(kin)+E(poten)=      1338.085 E(kin)=       805.282 temperature=   1172.898 |
|   E(poten)=   532.8030718       grad=    14.7266238      ANGL=    55.8125849 |
|       BOND=     2.7673152       CDIH=   112.5968161      HBDA=     1.7393085 |
|       IMPR=   264.5364261        VDW=     0.0000000   eefxpot= -1005.7860086 |
|      hbond=     4.2929066        noe=   495.0355720       tDB=   601.8081510 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40225 ---- delta_t=  0.006081 --*
| E(kin)+E(poten)=      1291.395 E(kin)=       775.851 temperature=   1130.032 |
|   E(poten)=   515.5442566       grad=    15.9658423      ANGL=    65.6956766 |
|       BOND=     8.7288002       CDIH=   111.9045265      HBDA=     1.5622061 |
|       IMPR=   269.3137954        VDW=     0.0000000   eefxpot= -1055.0106913 |
|      hbond=     5.9560968        noe=   509.2333105       tDB=   598.1605359 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006081 --*
| E(kin)+E(poten)=      1305.112 E(kin)=       775.851 temperature=   1130.032 |
|   E(poten)=   529.2606023       grad=    16.0473002      ANGL=    65.9125646 |
|       BOND=     8.7288002       CDIH=   111.9045265      HBDA=     1.5622061 |
|       IMPR=   271.5537090        VDW=     0.0000000   eefxpot= -1063.7853356 |
|      hbond=     5.9560968        noe=   514.2179778       tDB=   613.2100570 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40571 ---- delta_t= 0.0062229 --*
| E(kin)+E(poten)=      1255.043 E(kin)=       772.646 temperature=   1125.364 |
|   E(poten)=   482.3970329       grad=    14.8188120      ANGL=    62.7157959 |
|       BOND=     3.8415779       CDIH=   141.5697618      HBDA=     4.4198100 |
|       IMPR=   258.5425015        VDW=     0.0000000   eefxpot= -1101.5725046 |
|      hbond=     2.2120076        noe=   498.3707087       tDB=   612.2973741 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062229 --*
| E(kin)+E(poten)=      1268.522 E(kin)=       772.646 temperature=   1125.364 |
|   E(poten)=   495.8755658       grad=    14.8978380      ANGL=    62.9228499 |
|       BOND=     3.8415779       CDIH=   141.5697618      HBDA=     4.4198100 |
|       IMPR=   260.6928432        VDW=     0.0000000   eefxpot= -1110.7344694 |
|      hbond=     2.2120076        noe=   503.2490562       tDB=   627.7021287 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40352 ---- delta_t= 0.0065445 --*
| E(kin)+E(poten)=      1249.089 E(kin)=       764.359 temperature=   1113.294 |
|   E(poten)=   484.7305034       grad=    14.9680502      ANGL=    51.7441293 |
|       BOND=     6.8699098       CDIH=   145.1071161      HBDA=     0.4126540 |
|       IMPR=   251.8667659        VDW=     0.0000000   eefxpot= -1108.5791518 |
|      hbond=     1.9815484        noe=   504.8040931       tDB=   630.5234386 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065445 --*
| E(kin)+E(poten)=      1262.940 E(kin)=       764.359 temperature=   1113.294 |
|   E(poten)=   498.5813899       grad=    15.0459828      ANGL=    51.9149619 |
|       BOND=     6.8699098       CDIH=   145.1071161      HBDA=     0.4126540 |
|       IMPR=   253.9615580        VDW=     0.0000000   eefxpot= -1117.7992762 |
|      hbond=     1.9815484        noe=   509.7457372       tDB=   646.3871806 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40111 ---- delta_t=   0.00739 --*
| E(kin)+E(poten)=      1262.049 E(kin)=       759.004 temperature=   1105.494 |
|   E(poten)=   503.0452713       grad=    15.5185790      ANGL=    47.7854718 |
|       BOND=     6.1001881       CDIH=   127.3819909      HBDA=     1.4750276 |
|       IMPR=   301.3136245        VDW=     0.0000000   eefxpot= -1141.9152908 |
|      hbond=     1.8280356        noe=   513.1371291       tDB=   645.9390946 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00739 --*
| E(kin)+E(poten)=      1276.490 E(kin)=       759.004 temperature=   1105.494 |
|   E(poten)=   517.4857196       grad=    15.6043667      ANGL=    47.9432344 |
|       BOND=     6.1001881       CDIH=   127.3819909      HBDA=     1.4750276 |
|       IMPR=   303.8196509        VDW=     0.0000000   eefxpot= -1151.4126040 |
|      hbond=     1.8280356        noe=   518.1598024       tDB=   662.1903939 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40069 ---- delta_t= 0.0064049 --*
| E(kin)+E(poten)=      1252.607 E(kin)=       739.540 temperature=   1077.144 |
|   E(poten)=   513.0676211       grad=    15.3082385      ANGL=    60.5511327 |
|       BOND=     1.2737365       CDIH=   138.7838281      HBDA=     2.3150769 |
|       IMPR=   269.7220214        VDW=     0.0000000   eefxpot= -1166.0633489 |
|      hbond=     7.9938750        noe=   533.1031004       tDB=   665.3881991 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064049 --*
| E(kin)+E(poten)=      1267.311 E(kin)=       739.540 temperature=   1077.144 |
|   E(poten)=   527.7718882       grad=    15.3914362      ANGL=    60.7510379 |
|       BOND=     1.2737365       CDIH=   138.7838281      HBDA=     2.3150769 |
|       IMPR=   271.9653480        VDW=     0.0000000   eefxpot= -1175.7617074 |
|      hbond=     7.9938750        noe=   538.3217750       tDB=   682.1289183 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40424 ---- delta_t= 0.0064414 --*
| E(kin)+E(poten)=      1216.523 E(kin)=       729.397 temperature=   1062.371 |
|   E(poten)=   487.1259320       grad=    15.3722631      ANGL=    62.6326567 |
|       BOND=     7.1399766       CDIH=   134.6452813      HBDA=     1.7017610 |
|       IMPR=   253.4464411        VDW=     0.0000000   eefxpot= -1172.3053982 |
|      hbond=     9.0276071        noe=   508.0597408       tDB=   682.7778655 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064414 --*
| E(kin)+E(poten)=      1231.239 E(kin)=       729.397 temperature=   1062.371 |
|   E(poten)=   501.8419558       grad=    15.4524074      ANGL=    62.8394369 |
|       BOND=     7.1399766       CDIH=   134.6452813      HBDA=     1.7017610 |
|       IMPR=   255.5543513        VDW=     0.0000000   eefxpot= -1182.0554444 |
|      hbond=     9.0276071        noe=   513.0329410       tDB=   699.9560451 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=    0.4019 ---- delta_t=   0.00608 --*
| E(kin)+E(poten)=      1220.399 E(kin)=       715.953 temperature=   1042.790 |
|   E(poten)=   504.4461753       grad=    15.8603066      ANGL=    74.7828926 |
|       BOND=     5.3511266       CDIH=   108.7397965      HBDA=     0.1974944 |
|       IMPR=   295.4839784        VDW=     0.0000000   eefxpot= -1121.5741996 |
|      hbond=     3.2485735        noe=   440.8543237       tDB=   697.3621892 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00608 --*
| E(kin)+E(poten)=      1235.636 E(kin)=       715.953 temperature=   1042.790 |
|   E(poten)=   519.6829779       grad=    15.9500796      ANGL=    75.0297776 |
|       BOND=     5.3511266       CDIH=   108.7397965      HBDA=     0.1974944 |
|       IMPR=   297.9415239        VDW=     0.0000000   eefxpot= -1130.9023522 |
|      hbond=     3.2485735        noe=   445.1696550       tDB=   714.9073827 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40263 ---- delta_t=  0.006601 --*
| E(kin)+E(poten)=      1225.420 E(kin)=       702.846 temperature=   1023.700 |
|   E(poten)=   522.5734562       grad=    16.0871258      ANGL=    77.4586183 |
|       BOND=    11.9183442       CDIH=   123.3183829      HBDA=     0.1662316 |
|       IMPR=   256.1805519        VDW=     0.0000000   eefxpot= -1121.3998852 |
|      hbond=     0.2565043        noe=   469.5475478       tDB=   705.1271603 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006601 --*
| E(kin)+E(poten)=      1240.816 E(kin)=       702.846 temperature=   1023.700 |
|   E(poten)=   537.9700263       grad=    16.1699312      ANGL=    77.7143451 |
|       BOND=    11.9183442       CDIH=   123.3183829      HBDA=     0.1662316 |
|       IMPR=   258.3112237        VDW=     0.0000000   eefxpot= -1130.7266475 |
|      hbond=     0.2565043        noe=   474.1439800       tDB=   722.8676620 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40452 ---- delta_t= 0.0060045 --*
| E(kin)+E(poten)=      1220.065 E(kin)=       703.819 temperature=   1025.116 |
|   E(poten)=   516.2460770       grad=    14.6611794      ANGL=    51.9010488 |
|       BOND=     4.2462584       CDIH=   144.3933127      HBDA=     1.6767854 |
|       IMPR=   239.6903859        VDW=     0.0000000   eefxpot= -1127.2256730 |
|      hbond=     3.5361655        noe=   470.9605653       tDB=   727.0672280 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060045 --*
| E(kin)+E(poten)=      1235.757 E(kin)=       703.819 temperature=   1025.116 |
|   E(poten)=   531.9383113       grad=    14.7379555      ANGL=    52.0724019 |
|       BOND=     4.2462584       CDIH=   144.3933127      HBDA=     1.6767854 |
|       IMPR=   241.6839241        VDW=     0.0000000   eefxpot= -1136.6009654 |
|      hbond=     3.5361655        noe=   475.5706257       tDB=   745.3598029 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40132 ---- delta_t=  0.006017 --*
| E(kin)+E(poten)=      1166.341 E(kin)=       690.458 temperature=   1005.656 |
|   E(poten)=   475.8828464       grad=    15.2357279      ANGL=    62.0880636 |
|       BOND=     7.3477113       CDIH=   111.7107226      HBDA=     1.7985993 |
|       IMPR=   260.8578106        VDW=     0.0000000   eefxpot= -1202.5439724 |
|      hbond=     6.7533493        noe=   479.9039483       tDB=   747.9666138 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006017 --*
| E(kin)+E(poten)=      1182.230 E(kin)=       690.458 temperature=   1005.656 |
|   E(poten)=   491.7717657       grad=    15.3183774      ANGL=    62.2930435 |
|       BOND=     7.3477113       CDIH=   111.7107226      HBDA=     1.7985993 |
|       IMPR=   263.0273712        VDW=     0.0000000   eefxpot= -1212.5455593 |
|      hbond=     6.7533493        noe=   484.6015996       tDB=   766.7849281 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40473 ---- delta_t= 0.0057944 --*
| E(kin)+E(poten)=      1193.475 E(kin)=       686.267 temperature=    999.551 |
|   E(poten)=   507.2086500       grad=    15.2499732      ANGL=    56.7275747 |
|       BOND=     2.9660706       CDIH=   137.9681652      HBDA=     1.2798744 |
|       IMPR=   261.5439027        VDW=     0.0000000   eefxpot= -1211.6860587 |
|      hbond=     2.9954069        noe=   493.9172695       tDB=   761.4964446 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057944 --*
| E(kin)+E(poten)=      1209.754 E(kin)=       686.267 temperature=    999.551 |
|   E(poten)=   523.4870056       grad=    15.3313417      ANGL=    56.9148572 |
|       BOND=     2.9660706       CDIH=   137.9681652      HBDA=     1.2798744 |
|       IMPR=   263.7191919        VDW=     0.0000000   eefxpot= -1221.7637839 |
|      hbond=     2.9954069        noe=   498.7520385       tDB=   780.6551846 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40298 ---- delta_t= 0.0063534 --*
| E(kin)+E(poten)=      1271.613 E(kin)=       709.608 temperature=   1033.548 |
|   E(poten)=   562.0058453       grad=    14.6253887      ANGL=    51.2318013 |
|       BOND=     5.5818908       CDIH=   144.0047201      HBDA=     0.1802917 |
|       IMPR=   242.7323161        VDW=     0.0000000   eefxpot= -1185.6444576 |
|      hbond=     3.0431784        noe=   519.3049228       tDB=   781.5711818 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063534 --*
| E(kin)+E(poten)=      1288.688 E(kin)=       709.608 temperature=   1033.548 |
|   E(poten)=   579.0799787       grad=    14.7066232      ANGL=    51.4009380 |
|       BOND=     5.5818908       CDIH=   144.0047201      HBDA=     0.1802917 |
|       IMPR=   244.7511679        VDW=     0.0000000   eefxpot= -1195.5056926 |
|      hbond=     3.0431784        noe=   524.3884011       tDB=   801.2350834 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40225 ---- delta_t= 0.0064087 --*
| E(kin)+E(poten)=      1217.258 E(kin)=       675.524 temperature=    983.905 |
|   E(poten)=   541.7340791       grad=    15.4662866      ANGL=    58.0508020 |
|       BOND=     7.7219592       CDIH=   141.1808518      HBDA=     0.2329480 |
|       IMPR=   249.0483117        VDW=     0.0000000   eefxpot= -1241.0780934 |
|      hbond=     3.6584663        noe=   516.5282709       tDB=   806.3905626 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064087 --*
| E(kin)+E(poten)=      1234.544 E(kin)=       675.524 temperature=    983.905 |
|   E(poten)=   559.0197018       grad=    15.5469142      ANGL=    58.2424542 |
|       BOND=     7.7219592       CDIH=   141.1808518      HBDA=     0.2329480 |
|       IMPR=   251.1196213        VDW=     0.0000000   eefxpot= -1251.4000141 |
|      hbond=     3.6584663        noe=   521.5846468       tDB=   826.6787684 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40145 ---- delta_t= 0.0050075 --*
| E(kin)+E(poten)=      1209.928 E(kin)=       668.765 temperature=    974.060 |
|   E(poten)=   541.1632080       grad=    15.8170459      ANGL=    56.2192434 |
|       BOND=    18.4669723       CDIH=   126.7860044      HBDA=     1.4408487 |
|       IMPR=   254.5651537        VDW=     0.0000000   eefxpot= -1220.5731121 |
|      hbond=     2.3682351        noe=   478.3353343       tDB=   823.5545282 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050075 --*
| E(kin)+E(poten)=      1227.481 E(kin)=       668.765 temperature=    974.060 |
|   E(poten)=   558.7166711       grad=    15.8993358      ANGL=    56.4048499 |
|       BOND=    18.4669723       CDIH=   126.7860044      HBDA=     1.4408487 |
|       IMPR=   256.6824131        VDW=     0.0000000   eefxpot= -1230.7248157 |
|      hbond=     2.3682351        noe=   483.0174638       tDB=   844.2746994 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40367 ---- delta_t= 0.0055762 --*
| E(kin)+E(poten)=      1189.091 E(kin)=       646.434 temperature=    941.535 |
|   E(poten)=   542.6575404       grad=    16.0886496      ANGL=    70.2624661 |
|       BOND=     3.8322771       CDIH=   149.1388565      HBDA=     0.0101229 |
|       IMPR=   230.3457689        VDW=     0.0000000   eefxpot= -1296.3702321 |
|      hbond=     9.0507669        noe=   539.2643618       tDB=   837.1231523 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055762 --*
| E(kin)+E(poten)=      1206.797 E(kin)=       646.434 temperature=    941.535 |
|   E(poten)=   560.3634399       grad=    16.1674970      ANGL=    70.4944349 |
|       BOND=     3.8322771       CDIH=   149.1388565      HBDA=     0.0101229 |
|       IMPR=   232.2615630        VDW=     0.0000000   eefxpot= -1307.1521905 |
|      hbond=     9.0507669        noe=   544.5430961       tDB=   858.1845131 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40356 ---- delta_t= 0.0054859 --*
| E(kin)+E(poten)=      1236.340 E(kin)=       626.418 temperature=    912.381 |
|   E(poten)=   609.9219478       grad=    16.1530306      ANGL=    67.3819679 |
|       BOND=     4.4455150       CDIH=   137.0708483      HBDA=     0.8107105 |
|       IMPR=   235.3865684        VDW=     0.0000000   eefxpot= -1218.5840551 |
|      hbond=     9.1047750        noe=   514.5191434       tDB=   859.7864743 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054859 --*
| E(kin)+E(poten)=      1255.053 E(kin)=       626.418 temperature=    912.381 |
|   E(poten)=   628.6351766       grad=    16.2375971      ANGL=    67.6044233 |
|       BOND=     4.4455150       CDIH=   137.0708483      HBDA=     0.8107105 |
|       IMPR=   237.3442976        VDW=     0.0000000   eefxpot= -1228.7191171 |
|      hbond=     9.1047750        noe=   519.5557212       tDB=   881.4180028 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40296 ---- delta_t= 0.0058288 --*
| E(kin)+E(poten)=      1215.179 E(kin)=       632.438 temperature=    921.150 |
|   E(poten)=   582.7404459       grad=    15.4631373      ANGL=    58.6404806 |
|       BOND=     2.7589705       CDIH=   125.6858523      HBDA=     0.3625406 |
|       IMPR=   266.7650621        VDW=     0.0000000   eefxpot= -1251.1624728 |
|      hbond=     6.0891370        noe=   494.2011686       tDB=   879.3997071 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058288 --*
| E(kin)+E(poten)=      1234.148 E(kin)=       632.438 temperature=    921.150 |
|   E(poten)=   601.7096537       grad=    15.5525723      ANGL=    58.8340792 |
|       BOND=     2.7589705       CDIH=   125.6858523      HBDA=     0.3625406 |
|       IMPR=   268.9837745        VDW=     0.0000000   eefxpot= -1261.5685198 |
|      hbond=     6.0891370        noe=   499.0387974       tDB=   901.5250220 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40573 ---- delta_t= 0.0057519 --*
| E(kin)+E(poten)=      1219.492 E(kin)=       625.168 temperature=    910.561 |
|   E(poten)=   594.3245206       grad=    16.0479373      ANGL=    59.3624111 |
|       BOND=     2.6831233       CDIH=   113.7641194      HBDA=     1.1218185 |
|       IMPR=   308.3460989        VDW=     0.0000000   eefxpot= -1311.2249671 |
|      hbond=     1.1568033        noe=   525.4221008       tDB=   893.6930124 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057519 --*
| E(kin)+E(poten)=      1238.975 E(kin)=       625.168 temperature=    910.561 |
|   E(poten)=   613.8073401       grad=    16.1462610      ANGL=    59.5583933 |
|       BOND=     2.6831233       CDIH=   113.7641194      HBDA=     1.1218185 |
|       IMPR=   310.9106438        VDW=     0.0000000   eefxpot= -1322.1305546 |
|      hbond=     1.1568033        noe=   530.5655005       tDB=   916.1774926 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40498 ---- delta_t= 0.0064679 --*
| E(kin)+E(poten)=      1186.368 E(kin)=       615.736 temperature=    896.824 |
|   E(poten)=   570.6314920       grad=    15.5914778      ANGL=    66.2693070 |
|       BOND=     2.6477716       CDIH=   145.4392720      HBDA=     0.6497337 |
|       IMPR=   211.4771590        VDW=     0.0000000   eefxpot= -1291.5752178 |
|      hbond=     1.0829481        noe=   520.6921509       tDB=   913.9483675 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064679 --*
| E(kin)+E(poten)=      1205.694 E(kin)=       615.736 temperature=    896.824 |
|   E(poten)=   589.9581806       grad=    15.6715763      ANGL=    66.4880899 |
|       BOND=     2.6477716       CDIH=   145.4392720      HBDA=     0.6497337 |
|       IMPR=   213.2360281        VDW=     0.0000000   eefxpot= -1302.3173322 |
|      hbond=     1.0829481        noe=   525.7889199       tDB=   936.9427495 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40266 ---- delta_t= 0.0067591 --*
| E(kin)+E(poten)=      1195.121 E(kin)=       609.354 temperature=    887.528 |
|   E(poten)=   585.7676626       grad=    15.6167583      ANGL=    64.0936623 |
|       BOND=     0.4849737       CDIH=   146.6100826      HBDA=     0.9256560 |
|       IMPR=   246.7670691        VDW=     0.0000000   eefxpot= -1308.8428836 |
|      hbond=     3.5844293        noe=   485.1155184       tDB=   947.0291549 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067591 --*
| E(kin)+E(poten)=      1215.075 E(kin)=       609.354 temperature=    887.528 |
|   E(poten)=   605.7212673       grad=    15.7028455      ANGL=    64.3052661 |
|       BOND=     0.4849737       CDIH=   146.6100826      HBDA=     0.9256560 |
|       IMPR=   248.8194299        VDW=     0.0000000   eefxpot= -1319.7285252 |
|      hbond=     3.5844293        noe=   489.8642536       tDB=   970.8557014 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40081 ---- delta_t= 0.0064348 --*
| E(kin)+E(poten)=      1228.879 E(kin)=       609.247 temperature=    887.372 |
|   E(poten)=   619.6324062       grad=    15.6820061      ANGL=    57.4127617 |
|       BOND=     3.3548479       CDIH=   124.1349855      HBDA=     1.1459709 |
|       IMPR=   274.7917032        VDW=     0.0000000   eefxpot= -1282.0084458 |
|      hbond=     5.7878203        noe=   460.1102858       tDB=   974.9024767 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064348 --*
| E(kin)+E(poten)=      1249.724 E(kin)=       609.247 temperature=    887.372 |
|   E(poten)=   640.4766910       grad=    15.7759442      ANGL=    57.6023100 |
|       BOND=     3.3548479       CDIH=   124.1349855      HBDA=     1.1459709 |
|       IMPR=   277.0772124        VDW=     0.0000000   eefxpot= -1292.6712209 |
|      hbond=     5.7878203        noe=   464.6143121       tDB=   999.4304528 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40399 ---- delta_t= 0.0062624 --*
| E(kin)+E(poten)=      1226.852 E(kin)=       577.220 temperature=    840.725 |
|   E(poten)=   649.6311274       grad=    15.8075461      ANGL=    70.6809554 |
|       BOND=     1.3991746       CDIH=   141.8017877      HBDA=     0.9212600 |
|       IMPR=   236.0825269        VDW=     0.0000000   eefxpot= -1315.7930623 |
|      hbond=     2.2344980        noe=   521.9635793       tDB=   990.3404079 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062624 --*
| E(kin)+E(poten)=      1248.131 E(kin)=       577.220 temperature=    840.725 |
|   E(poten)=   670.9101507       grad=    15.8929818      ANGL=    70.9142988 |
|       BOND=     1.3991746       CDIH=   141.8017877      HBDA=     0.9212600 |
|       IMPR=   238.0460056        VDW=     0.0000000   eefxpot= -1326.7364034 |
|      hbond=     2.2344980        noe=   527.0726789       tDB=  1015.2568506 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40513 ---- delta_t= 0.0058118 --*
| E(kin)+E(poten)=      1249.250 E(kin)=       579.977 temperature=    844.740 |
|   E(poten)=   669.2731606       grad=    16.1482929      ANGL=    52.6902202 |
|       BOND=     3.9901847       CDIH=   150.7410101      HBDA=     1.9202241 |
|       IMPR=   278.9619690        VDW=     0.0000000   eefxpot= -1347.6147657 |
|      hbond=     1.7679698        noe=   510.3505321       tDB=  1016.4658162 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058118 --*
| E(kin)+E(poten)=      1271.105 E(kin)=       579.977 temperature=    844.740 |
|   E(poten)=   691.1285103       grad=    16.2379777      ANGL=    52.8641737 |
|       BOND=     3.9901847       CDIH=   150.7410101      HBDA=     1.9202241 |
|       IMPR=   281.2821150        VDW=     0.0000000   eefxpot= -1358.8229710 |
|      hbond=     1.7679698        noe=   515.3463966       tDB=  1042.0394073 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40223 ---- delta_t= 0.0064844 --*
| E(kin)+E(poten)=      1168.514 E(kin)=       606.211 temperature=    882.949 |
|   E(poten)=   562.3038329       grad=    14.8362305      ANGL=    37.6178928 |
|       BOND=     3.7421472       CDIH=   151.1099600      HBDA=     0.6044860 |
|       IMPR=   238.0287327        VDW=     0.0000000   eefxpot= -1371.5554033 |
|      hbond=     1.7396436        noe=   466.2854343       tDB=  1034.7309397 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064844 --*
| E(kin)+E(poten)=      1189.808 E(kin)=       606.211 temperature=    882.949 |
|   E(poten)=   583.5976773       grad=    14.9205342      ANGL=    37.7420873 |
|       BOND=     3.7421472       CDIH=   151.1099600      HBDA=     0.6044860 |
|       IMPR=   240.0084573        VDW=     0.0000000   eefxpot= -1382.9628577 |
|      hbond=     1.7396436        noe=   470.8498998       tDB=  1060.7638538 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40416 ---- delta_t= 0.0060568 --*
| E(kin)+E(poten)=      1188.174 E(kin)=       562.688 temperature=    819.559 |
|   E(poten)=   625.4857720       grad=    15.2509274      ANGL=    57.5646145 |
|       BOND=     0.4416050       CDIH=   134.3959265      HBDA=     2.7174782 |
|       IMPR=   243.3323203        VDW=     0.0000000   eefxpot= -1416.7573225 |
|      hbond=     5.7927387        noe=   540.1528536       tDB=  1057.8455578 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060568 --*
| E(kin)+E(poten)=      1210.507 E(kin)=       562.688 temperature=    819.559 |
|   E(poten)=   647.8185766       grad=    15.3393807      ANGL=    57.7546628 |
|       BOND=     0.4416050       CDIH=   134.3959265      HBDA=     2.7174782 |
|       IMPR=   245.3561237        VDW=     0.0000000   eefxpot= -1428.5405425 |
|      hbond=     5.7927387        noe=   545.4401986       tDB=  1084.4603857 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40551 ---- delta_t= 0.0064611 --*
| E(kin)+E(poten)=      1215.074 E(kin)=       558.259 temperature=    813.107 |
|   E(poten)=   656.8155281       grad=    15.7747287      ANGL=    63.2722340 |
|       BOND=     5.2724468       CDIH=   138.9237310      HBDA=     1.1136047 |
|       IMPR=   216.9607222        VDW=     0.0000000   eefxpot= -1404.1083664 |
|      hbond=     2.6568612        noe=   539.6499917       tDB=  1093.0743029 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064611 --*
| E(kin)+E(poten)=      1238.193 E(kin)=       558.259 temperature=    813.107 |
|   E(poten)=   679.9339892       grad=    15.8575003      ANGL=    63.4811238 |
|       BOND=     5.2724468       CDIH=   138.9237310      HBDA=     1.1136047 |
|       IMPR=   218.7652243        VDW=     0.0000000   eefxpot= -1415.7865931 |
|      hbond=     2.6568612        noe=   544.9323805       tDB=  1120.5752100 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40355 ---- delta_t= 0.0067148 --*
| E(kin)+E(poten)=      1208.784 E(kin)=       570.539 temperature=    830.994 |
|   E(poten)=   638.2448623       grad=    14.6605368      ANGL=    38.8218827 |
|       BOND=     3.7215896       CDIH=   122.9116831      HBDA=     0.2152493 |
|       IMPR=   272.1984784        VDW=     0.0000000   eefxpot= -1424.1121927 |
|      hbond=     1.0858752        noe=   498.4799675       tDB=  1124.9223293 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067148 --*
| E(kin)+E(poten)=      1232.514 E(kin)=       570.539 temperature=    830.994 |
|   E(poten)=   661.9746315       grad=    14.7508418      ANGL=    38.9500483 |
|       BOND=     3.7215896       CDIH=   122.9116831      HBDA=     0.2152493 |
|       IMPR=   274.4623339        VDW=     0.0000000   eefxpot= -1435.9564332 |
|      hbond=     1.0858752        noe=   503.3594806       tDB=  1153.2248047 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40419 ---- delta_t= 0.0063407 --*
| E(kin)+E(poten)=      1233.114 E(kin)=       537.673 temperature=    783.124 |
|   E(poten)=   695.4407908       grad=    16.0469713      ANGL=    63.3609210 |
|       BOND=     6.5284453       CDIH=   121.1608512      HBDA=     0.7344245 |
|       IMPR=   262.7930111        VDW=     0.0000000   eefxpot= -1454.0836491 |
|      hbond=     0.9619431        noe=   539.5075362       tDB=  1154.4773075 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063407 --*
| E(kin)+E(poten)=      1257.742 E(kin)=       537.673 temperature=    783.124 |
|   E(poten)=   720.0689567       grad=    16.1387065      ANGL=    63.5701083 |
|       BOND=     6.5284453       CDIH=   121.1608512      HBDA=     0.7344245 |
|       IMPR=   264.9786895        VDW=     0.0000000   eefxpot= -1466.1774231 |
|      hbond=     0.9619431        noe=   544.7889397       tDB=  1183.5229782 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=    0.4013 ---- delta_t= 0.0062939 --*
| E(kin)+E(poten)=      1235.575 E(kin)=       522.196 temperature=    760.582 |
|   E(poten)=   713.3792520       grad=    16.3524281      ANGL=    57.2873497 |
|       BOND=     6.8687701       CDIH=   159.2655971      HBDA=     0.3420853 |
|       IMPR=   226.1945282        VDW=     0.0000000   eefxpot= -1455.8638380 |
|      hbond=     4.8476678        noe=   540.1396902       tDB=  1174.2974015 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062939 --*
| E(kin)+E(poten)=      1260.369 E(kin)=       522.196 temperature=    760.582 |
|   E(poten)=   738.1728787       grad=    16.4371178      ANGL=    57.4764770 |
|       BOND=     6.8687701       CDIH=   159.2655971      HBDA=     0.3420853 |
|       IMPR=   228.0757993        VDW=     0.0000000   eefxpot= -1467.9723297 |
|      hbond=     4.8476678        noe=   545.4267347       tDB=  1203.8420771 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40166 ---- delta_t= 0.0067982 --*
| E(kin)+E(poten)=      1260.524 E(kin)=       527.765 temperature=    768.692 |
|   E(poten)=   732.7595674       grad=    15.5345746      ANGL=    56.3600644 |
|       BOND=     2.4867280       CDIH=   128.7189092      HBDA=     1.3150056 |
|       IMPR=   244.3227541        VDW=     0.0000000   eefxpot= -1480.7905485 |
|      hbond=     5.5604115        noe=   580.1202950       tDB=  1194.6659481 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067982 --*
| E(kin)+E(poten)=      1286.162 E(kin)=       527.765 temperature=    768.692 |
|   E(poten)=   758.3974541       grad=    15.6268384      ANGL=    56.5461342 |
|       BOND=     2.4867280       CDIH=   128.7189092      HBDA=     1.3150056 |
|       IMPR=   246.3548051        VDW=     0.0000000   eefxpot= -1493.1063969 |
|      hbond=     5.5604115        noe=   585.7989511       tDB=  1224.7229062 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40002 ---- delta_t= 0.0055975 --*
| E(kin)+E(poten)=      1205.889 E(kin)=       499.616 temperature=    727.694 |
|   E(poten)=   706.2727407       grad=    16.5622788      ANGL=    80.3579203 |
|       BOND=     0.8145678       CDIH=   131.5442139      HBDA=     0.2156126 |
|       IMPR=   262.1787644        VDW=     0.0000000   eefxpot= -1513.9956871 |
|      hbond=     6.0996015        noe=   522.4506080       tDB=  1216.6071392 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055975 --*
| E(kin)+E(poten)=      1231.466 E(kin)=       499.616 temperature=    727.694 |
|   E(poten)=   731.8495387       grad=    16.6561964      ANGL=    80.6232203 |
|       BOND=     0.8145678       CDIH=   131.5442139      HBDA=     0.2156126 |
|       IMPR=   264.3593534        VDW=     0.0000000   eefxpot= -1526.5878674 |
|      hbond=     6.0996015        noe=   527.5648114       tDB=  1247.2160251 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40197 ---- delta_t= 0.0067101 --*
| E(kin)+E(poten)=      1231.321 E(kin)=       493.501 temperature=    718.787 |
|   E(poten)=   737.8201077       grad=    16.6919904      ANGL=    69.4477032 |
|       BOND=     1.7008295       CDIH=   157.6008949      HBDA=     1.1091037 |
|       IMPR=   243.5261538        VDW=     0.0000000   eefxpot= -1474.4661881 |
|      hbond=     3.8920940        noe=   490.0174835       tDB=  1244.9920331 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067101 --*
| E(kin)+E(poten)=      1257.432 E(kin)=       493.501 temperature=    718.787 |
|   E(poten)=   763.9315300       grad=    16.7835898      ANGL=    69.6769831 |
|       BOND=     1.7008295       CDIH=   157.6008949      HBDA=     1.1091037 |
|       IMPR=   245.5515713        VDW=     0.0000000   eefxpot= -1486.7293868 |
|      hbond=     3.8920940        noe=   494.8140933       tDB=  1276.3153470 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40404 ---- delta_t= 0.0062533 --*
| E(kin)+E(poten)=      1217.648 E(kin)=       499.237 temperature=    727.141 |
|   E(poten)=   718.4113383       grad=    16.2700224      ANGL=    57.0086952 |
|       BOND=     3.4534338       CDIH=   126.6076617      HBDA=     1.8709702 |
|       IMPR=   272.6838715        VDW=     0.0000000   eefxpot= -1542.4692716 |
|      hbond=     0.9401404        noe=   519.8165327       tDB=  1278.4993044 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062533 --*
| E(kin)+E(poten)=      1244.530 E(kin)=       499.237 temperature=    727.141 |
|   E(poten)=   745.2934376       grad=    16.3683898      ANGL=    57.1969058 |
|       BOND=     3.4534338       CDIH=   126.6076617      HBDA=     1.8709702 |
|       IMPR=   274.9518200        VDW=     0.0000000   eefxpot= -1555.2981967 |
|      hbond=     0.9401404        noe=   524.9051405       tDB=  1310.6655619 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40315 ---- delta_t=   0.00677 --*
| E(kin)+E(poten)=      1238.451 E(kin)=       481.437 temperature=    701.216 |
|   E(poten)=   757.0139030       grad=    16.9340474      ANGL=    65.8934536 |
|       BOND=     2.0402635       CDIH=   129.4299741      HBDA=     0.7817712 |
|       IMPR=   282.8489070        VDW=     0.0000000   eefxpot= -1525.0512278 |
|      hbond=     0.5070880        noe=   500.5687005       tDB=  1299.9949727 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00677 --*
| E(kin)+E(poten)=      1265.944 E(kin)=       481.437 temperature=    701.216 |
|   E(poten)=   784.5070254       grad=    17.0387548      ANGL=    66.1109996 |
|       BOND=     2.0402635       CDIH=   129.4299741      HBDA=     0.7817712 |
|       IMPR=   285.2013541        VDW=     0.0000000   eefxpot= -1537.7350395 |
|      hbond=     0.5070880        noe=   505.4687119       tDB=  1332.7019024 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40444 ---- delta_t= 0.0058032 --*
| E(kin)+E(poten)=      1229.064 E(kin)=       473.635 temperature=    689.853 |
|   E(poten)=   755.4288725       grad=    16.4293674      ANGL=    61.4392782 |
|       BOND=     1.9693144       CDIH=   161.1587294      HBDA=     1.0545512 |
|       IMPR=   237.9404363        VDW=     0.0000000   eefxpot= -1571.5240885 |
|      hbond=     3.4988843        noe=   535.8187791       tDB=  1324.0729879 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058032 --*
| E(kin)+E(poten)=      1256.733 E(kin)=       473.635 temperature=    689.853 |
|   E(poten)=   783.0978144       grad=    16.5176440      ANGL=    61.6421121 |
|       BOND=     1.9693144       CDIH=   161.1587294      HBDA=     1.0545512 |
|       IMPR=   239.9194322        VDW=     0.0000000   eefxpot= -1584.5947529 |
|      hbond=     3.4988843        noe=   541.0637796       tDB=  1357.3857641 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40065 ---- delta_t= 0.0064141 --*
| E(kin)+E(poten)=      1241.401 E(kin)=       479.942 temperature=    699.038 |
|   E(poten)=   761.4595969       grad=    15.0046134      ANGL=    41.5938693 |
|       BOND=     2.0203022       CDIH=   138.5870378      HBDA=     1.0919246 |
|       IMPR=   242.5012942        VDW=     0.0000000   eefxpot= -1582.0283772 |
|      hbond=     1.1414949        noe=   540.6301228       tDB=  1375.9219282 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064141 --*
| E(kin)+E(poten)=      1270.307 E(kin)=       479.942 temperature=    699.038 |
|   E(poten)=   790.3651839       grad=    15.0971181      ANGL=    41.7311900 |
|       BOND=     2.0203022       CDIH=   138.5870378      HBDA=     1.0919246 |
|       IMPR=   244.5181750        VDW=     0.0000000   eefxpot= -1595.1860908 |
|      hbond=     1.1414949        noe=   545.9219564       tDB=  1410.5391938 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40254 ---- delta_t= 0.0059806 --*
| E(kin)+E(poten)=      1278.835 E(kin)=       457.493 temperature=    666.342 |
|   E(poten)=   821.3411427       grad=    16.6459271      ANGL=    60.8160676 |
|       BOND=     6.8036567       CDIH=   147.3667787      HBDA=     0.5254194 |
|       IMPR=   260.3068081        VDW=     0.0000000   eefxpot= -1625.9118666 |
|      hbond=     2.9613837        noe=   543.7481027       tDB=  1424.7247923 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059806 --*
| E(kin)+E(poten)=      1308.845 E(kin)=       457.493 temperature=    666.342 |
|   E(poten)=   851.3518353       grad=    16.7413836      ANGL=    61.0168530 |
|       BOND=     6.8036567       CDIH=   147.3667787      HBDA=     0.5254194 |
|       IMPR=   262.4718193        VDW=     0.0000000   eefxpot= -1639.4348217 |
|      hbond=     2.9613837        noe=   549.0709011       tDB=  1460.5698450 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40506 ---- delta_t= 0.0070945 --*
| E(kin)+E(poten)=      1320.487 E(kin)=       451.561 temperature=    657.701 |
|   E(poten)=   868.9265912       grad=    16.0432512      ANGL=    63.7281832 |
|       BOND=     3.2151030       CDIH=   172.7822084      HBDA=     0.3973890 |
|       IMPR=   219.9983641        VDW=     0.0000000   eefxpot= -1609.7399817 |
|      hbond=     0.8119440        noe=   544.6486116       tDB=  1473.0847696 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070945 --*
| E(kin)+E(poten)=      1351.533 E(kin)=       451.561 temperature=    657.701 |
|   E(poten)=   899.9718506       grad=    16.1274256      ANGL=    63.9385768 |
|       BOND=     3.2151030       CDIH=   172.7822084      HBDA=     0.3973890 |
|       IMPR=   221.8281011        VDW=     0.0000000   eefxpot= -1623.1282670 |
|      hbond=     0.8119440        noe=   549.9801572       tDB=  1510.1466380 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40552 ---- delta_t= 0.0056578 --*
| E(kin)+E(poten)=      1316.227 E(kin)=       436.923 temperature=    636.381 |
|   E(poten)=   879.3040505       grad=    16.5375939      ANGL=    75.5432934 |
|       BOND=     1.1989486       CDIH=   129.2595910      HBDA=     1.0328388 |
|       IMPR=   263.1679929        VDW=     0.0000000   eefxpot= -1641.1574180 |
|      hbond=     3.8699998        noe=   543.0720547       tDB=  1503.3167493 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056578 --*
| E(kin)+E(poten)=      1348.154 E(kin)=       436.923 temperature=    636.381 |
|   E(poten)=   911.2310356       grad=    16.6385131      ANGL=    75.7926925 |
|       BOND=     1.1989486       CDIH=   129.2595910      HBDA=     1.0328388 |
|       IMPR=   265.3567577        VDW=     0.0000000   eefxpot= -1654.8069033 |
|      hbond=     3.8699998        noe=   548.3878967       tDB=  1541.1392138 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40091 ---- delta_t= 0.0054514 --*
| E(kin)+E(poten)=      1300.115 E(kin)=       452.474 temperature=    659.032 |
|   E(poten)=   847.6409124       grad=    16.2147265      ANGL=    33.2931331 |
|       BOND=     6.5482353       CDIH=   134.7107220      HBDA=     2.4085063 |
|       IMPR=   298.5473980        VDW=     0.0000000   eefxpot= -1677.6090406 |
|      hbond=     9.5539256        noe=   500.5504728       tDB=  1539.6375598 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054514 --*
| E(kin)+E(poten)=      1332.391 E(kin)=       452.474 temperature=    659.032 |
|   E(poten)=   879.9168149       grad=    16.3170599      ANGL=    33.4030495 |
|       BOND=     6.5482353       CDIH=   134.7107220      HBDA=     2.4085063 |
|       IMPR=   301.0304502        VDW=     0.0000000   eefxpot= -1691.5619030 |
|      hbond=     9.5539256        noe=   505.4501978       tDB=  1578.3736313 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40496 ---- delta_t= 0.0054336 --*
| E(kin)+E(poten)=      1332.074 E(kin)=       421.732 temperature=    614.256 |
|   E(poten)=   910.3418533       grad=    16.9644529      ANGL=    65.4327462 |
|       BOND=     3.6467630       CDIH=   162.5171718      HBDA=     0.1242028 |
|       IMPR=   237.9642537        VDW=     0.0000000   eefxpot= -1665.9339249 |
|      hbond=     0.5921061        noe=   523.6870100       tDB=  1582.3115247 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054336 --*
| E(kin)+E(poten)=      1365.350 E(kin)=       421.732 temperature=    614.256 |
|   E(poten)=   943.6177248       grad=    17.0603797      ANGL=    65.6487649 |
|       BOND=     3.6467630       CDIH=   162.5171718      HBDA=     0.1242028 |
|       IMPR=   239.9434296        VDW=     0.0000000   eefxpot= -1679.7896880 |
|      hbond=     0.5921061        noe=   528.8133922       tDB=  1622.1215824 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40641 ---- delta_t= 0.0065823 --*
| E(kin)+E(poten)=      1348.967 E(kin)=       417.824 temperature=    608.563 |
|   E(poten)=   931.1431115       grad=    16.6367433      ANGL=    61.7048982 |
|       BOND=     4.3923407       CDIH=   146.5123965      HBDA=     0.8489925 |
|       IMPR=   260.6428765        VDW=     0.0000000   eefxpot= -1721.2478938 |
|      hbond=     0.6409408        noe=   568.1096698       tDB=  1609.5388903 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065823 --*
| E(kin)+E(poten)=      1383.079 E(kin)=       417.824 temperature=    608.563 |
|   E(poten)=   965.2550118       grad=    16.7340193      ANGL=    61.9086167 |
|       BOND=     4.3923407       CDIH=   146.5123965      HBDA=     0.8489925 |
|       IMPR=   262.8106416        VDW=     0.0000000   eefxpot= -1735.5635015 |
|      hbond=     0.6409408        noe=   573.6708739       tDB=  1650.0337105 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40249 ---- delta_t= 0.0062919 --*
| E(kin)+E(poten)=      1343.349 E(kin)=       416.672 temperature=    606.885 |
|   E(poten)=   926.6769035       grad=    15.4029554      ANGL=    46.6227655 |
|       BOND=     1.3911361       CDIH=   139.0195379      HBDA=     0.7589136 |
|       IMPR=   239.6375388        VDW=     0.0000000   eefxpot= -1706.9044660 |
|      hbond=     1.0028052        noe=   573.8213004       tDB=  1631.3273718 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062919 --*
| E(kin)+E(poten)=      1377.959 E(kin)=       416.672 temperature=    606.885 |
|   E(poten)=   961.2872506       grad=    15.5012356      ANGL=    46.7766886 |
|       BOND=     1.3911361       CDIH=   139.0195379      HBDA=     0.7589136 |
|       IMPR=   241.6306493        VDW=     0.0000000   eefxpot= -1721.1011116 |
|      hbond=     1.0028052        noe=   579.4381552       tDB=  1672.3704762 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40111 ---- delta_t= 0.0065438 --*
| E(kin)+E(poten)=      1358.042 E(kin)=       396.572 temperature=    577.610 |
|   E(poten)=   961.4700015       grad=    16.6111368      ANGL=    61.0809583 |
|       BOND=     3.2290920       CDIH=   156.6997418      HBDA=     2.0597423 |
|       IMPR=   236.0118827        VDW=     0.0000000   eefxpot= -1680.4628163 |
|      hbond=     4.0654478        noe=   516.3101028       tDB=  1662.4758502 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065438 --*
| E(kin)+E(poten)=      1393.111 E(kin)=       396.572 temperature=    577.610 |
|   E(poten)=   996.5390858       grad=    16.7050399      ANGL=    61.2826168 |
|       BOND=     3.2290920       CDIH=   156.6997418      HBDA=     2.0597423 |
|       IMPR=   237.9747834        VDW=     0.0000000   eefxpot= -1694.4391536 |
|      hbond=     4.0654478        noe=   521.3641068       tDB=  1704.3027085 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=    0.4003 ---- delta_t= 0.0056167 --*
| E(kin)+E(poten)=      1410.710 E(kin)=       383.188 temperature=    558.115 |
|   E(poten)=  1027.5217741       grad=    16.0804824      ANGL=    59.6880802 |
|       BOND=     1.1335572       CDIH=   135.6365255      HBDA=     0.4470676 |
|       IMPR=   237.9282970        VDW=     0.0000000   eefxpot= -1676.0395837 |
|      hbond=     6.1468008        noe=   548.0817743       tDB=  1714.4992553 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056167 --*
| E(kin)+E(poten)=      1447.446 E(kin)=       383.188 temperature=    558.115 |
|   E(poten)=  1064.2586380       grad=    16.1817936      ANGL=    59.8851334 |
|       BOND=     1.1335572       CDIH=   135.6365255      HBDA=     0.4470676 |
|       IMPR=   239.9071880        VDW=     0.0000000   eefxpot= -1689.9794963 |
|      hbond=     6.1468008        noe=   553.4469395       tDB=  1757.6349224 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40049 ---- delta_t= 0.0059529 --*
| E(kin)+E(poten)=      1430.928 E(kin)=       395.784 temperature=    576.461 |
|   E(poten)=  1035.1440038       grad=    16.1831505      ANGL=    48.7144757 |
|       BOND=     1.0554675       CDIH=   158.4997580      HBDA=     0.6896380 |
|       IMPR=   242.3705819        VDW=     0.0000000   eefxpot= -1774.0220801 |
|      hbond=     3.8530970        noe=   590.1179631       tDB=  1763.8651028 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059529 --*
| E(kin)+E(poten)=      1468.504 E(kin)=       395.784 temperature=    576.461 |
|   E(poten)=  1072.7200898       grad=    16.2794373      ANGL=    48.8753048 |
|       BOND=     1.0554675       CDIH=   158.4997580      HBDA=     0.6896380 |
|       IMPR=   244.3864035        VDW=     0.0000000   eefxpot= -1788.7768078 |
|      hbond=     3.8530970        noe=   595.8945412       tDB=  1808.2426876 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40027 ---- delta_t= 0.0059092 --*
| E(kin)+E(poten)=      1420.227 E(kin)=       383.354 temperature=    558.358 |
|   E(poten)=  1036.8730961       grad=    16.6401331      ANGL=    52.4534977 |
|       BOND=     4.3468689       CDIH=   139.6573718      HBDA=     0.0243270 |
|       IMPR=   268.6245876        VDW=     0.0000000   eefxpot= -1765.9484586 |
|      hbond=     1.8887433        noe=   529.1416582       tDB=  1806.6845002 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059092 --*
| E(kin)+E(poten)=      1458.582 E(kin)=       383.354 temperature=    558.358 |
|   E(poten)=  1075.2275007       grad=    16.7459641      ANGL=    52.6266675 |
|       BOND=     4.3468689       CDIH=   139.6573718      HBDA=     0.0243270 |
|       IMPR=   270.8587486        VDW=     0.0000000   eefxpot= -1780.6359192 |
|      hbond=     1.8887433        noe=   534.3213240       tDB=  1852.1393688 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40476 ---- delta_t= 0.0065367 --*
| E(kin)+E(poten)=      1418.513 E(kin)=       358.025 temperature=    521.466 |
|   E(poten)=  1060.4880463       grad=    17.6337146      ANGL=    63.7337233 |
|       BOND=     6.7071499       CDIH=   170.3353480      HBDA=     0.5325013 |
|       IMPR=   265.9799933        VDW=     0.0000000   eefxpot= -1830.8986215 |
|      hbond=     5.9512030        noe=   547.6700765       tDB=  1830.4766726 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065367 --*
| E(kin)+E(poten)=      1457.123 E(kin)=       358.025 temperature=    521.466 |
|   E(poten)=  1099.0975076       grad=    17.7333416      ANGL=    63.9441417 |
|       BOND=     6.7071499       CDIH=   170.3353480      HBDA=     0.5325013 |
|       IMPR=   268.1921780        VDW=     0.0000000   eefxpot= -1846.1264056 |
|      hbond=     5.9512030        noe=   553.0311296       tDB=  1876.5302617 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=     0.405 ---- delta_t= 0.0063077 --*
| E(kin)+E(poten)=      1419.029 E(kin)=       364.574 temperature=    531.004 |
|   E(poten)=  1054.4552879       grad=    16.3351210      ANGL=    46.9133753 |
|       BOND=     8.9383926       CDIH=   154.4356342      HBDA=     0.3831195 |
|       IMPR=   246.1692360        VDW=     0.0000000   eefxpot= -1858.8131030 |
|      hbond=     4.4637669        noe=   578.8418413       tDB=  1873.1230251 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063077 --*
| E(kin)+E(poten)=      1458.564 E(kin)=       364.574 temperature=    531.004 |
|   E(poten)=  1093.9903356       grad=    16.4322814      ANGL=    47.0682544 |
|       BOND=     8.9383926       CDIH=   154.4356342      HBDA=     0.3831195 |
|       IMPR=   248.2166331        VDW=     0.0000000   eefxpot= -1874.2729087 |
|      hbond=     4.4637669        noe=   584.5077988       tDB=  1920.2496449 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40584 ---- delta_t= 0.0068007 --*
| E(kin)+E(poten)=      1486.407 E(kin)=       345.609 temperature=    503.382 |
|   E(poten)=  1140.7978004       grad=    17.1626630      ANGL=    67.8184497 |
|       BOND=     2.9254589       CDIH=   131.7558619      HBDA=     0.3028735 |
|       IMPR=   269.0730462        VDW=     0.0000000   eefxpot= -1789.0226580 |
|      hbond=     1.9998543        noe=   533.7861193       tDB=  1922.1587945 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068007 --*
| E(kin)+E(poten)=      1527.574 E(kin)=       345.609 temperature=    503.382 |
|   E(poten)=  1181.9655831       grad=    17.2719642      ANGL=    68.0423481 |
|       BOND=     2.9254589       CDIH=   131.7558619      HBDA=     0.3028735 |
|       IMPR=   271.3109480        VDW=     0.0000000   eefxpot= -1803.9021006 |
|      hbond=     1.9998543        noe=   539.0113945       tDB=  1970.5189445 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40131 ---- delta_t= 0.0056725 --*
| E(kin)+E(poten)=      1474.992 E(kin)=       351.417 temperature=    511.841 |
|   E(poten)=  1123.5748395       grad=    15.5689477      ANGL=    44.3351812 |
|       BOND=     2.0129112       CDIH=   159.9584148      HBDA=     1.8747215 |
|       IMPR=   221.9175355        VDW=     0.0000000   eefxpot= -1875.1819085 |
|      hbond=     1.5641476        noe=   602.1312382       tDB=  1964.9625980 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056725 --*
| E(kin)+E(poten)=      1516.719 E(kin)=       351.417 temperature=    511.841 |
|   E(poten)=  1165.3021384       grad=    15.6648415      ANGL=    44.4815518 |
|       BOND=     2.0129112       CDIH=   159.9584148      HBDA=     1.8747215 |
|       IMPR=   223.7632476        VDW=     0.0000000   eefxpot= -1890.7779989 |
|      hbond=     1.5641476        noe=   608.0253709       tDB=  2014.3997718 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40383 ---- delta_t= 0.0063909 --*
| E(kin)+E(poten)=      1509.459 E(kin)=       344.043 temperature=    501.101 |
|   E(poten)=  1165.4160803       grad=    15.9043067      ANGL=    44.3199311 |
|       BOND=     3.1851301       CDIH=   145.8417630      HBDA=     0.4616979 |
|       IMPR=   238.9328515        VDW=     0.0000000   eefxpot= -1881.5211745 |
|      hbond=     5.0582515        noe=   613.3811851       tDB=  1995.7564447 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063909 --*
| E(kin)+E(poten)=      1552.160 E(kin)=       344.043 temperature=    501.101 |
|   E(poten)=  1208.1169475       grad=    16.0053085      ANGL=    44.4662505 |
|       BOND=     3.1851301       CDIH=   145.8417630      HBDA=     0.4616979 |
|       IMPR=   240.9200507        VDW=     0.0000000   eefxpot= -1897.1697447 |
|      hbond=     5.0582515        noe=   619.3852867       tDB=  2045.9682618 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=    0.4033 ---- delta_t= 0.0063729 --*
| E(kin)+E(poten)=      1511.767 E(kin)=       321.901 temperature=    468.850 |
|   E(poten)=  1189.8660290       grad=    16.7668251      ANGL=    57.3554362 |
|       BOND=     3.3876866       CDIH=   154.8302914      HBDA=     0.5869724 |
|       IMPR=   229.9652359        VDW=     0.0000000   eefxpot= -1897.7636396 |
|      hbond=     2.5078411        noe=   590.7338115       tDB=  2048.2623935 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063729 --*
| E(kin)+E(poten)=      1555.400 E(kin)=       321.901 temperature=    468.850 |
|   E(poten)=  1233.4997219       grad=    16.8658588      ANGL=    57.5447949 |
|       BOND=     3.3876866       CDIH=   154.8302914      HBDA=     0.5869724 |
|       IMPR=   231.8778783        VDW=     0.0000000   eefxpot= -1913.5475178 |
|      hbond=     2.5078411        noe=   596.5163798       tDB=  2099.7953953 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40251 ---- delta_t= 0.0058883 --*
| E(kin)+E(poten)=      1543.614 E(kin)=       315.034 temperature=    458.849 |
|   E(poten)=  1228.5800136       grad=    16.7501491      ANGL=    46.4898847 |
|       BOND=     7.6025829       CDIH=   156.0655658      HBDA=     3.2784638 |
|       IMPR=   258.3443709        VDW=     0.0000000   eefxpot= -1943.0563573 |
|      hbond=     3.7900147        noe=   597.5473275       tDB=  2098.5181604 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058883 --*
| E(kin)+E(poten)=      1588.402 E(kin)=       315.034 temperature=    458.849 |
|   E(poten)=  1273.3681894       grad=    16.8562002      ANGL=    46.6433667 |
|       BOND=     7.6025829       CDIH=   156.0655658      HBDA=     3.2784638 |
|       IMPR=   260.4930664        VDW=     0.0000000   eefxpot= -1959.2170978 |
|      hbond=     3.7900147        noe=   603.3967510       tDB=  2151.3154760 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40609 ---- delta_t= 0.0061085 --*
| E(kin)+E(poten)=      1574.381 E(kin)=       311.892 temperature=    454.272 |
|   E(poten)=  1262.4895813       grad=    17.0491611      ANGL=    56.8699654 |
|       BOND=     3.7980377       CDIH=   158.7117714      HBDA=     0.6664218 |
|       IMPR=   252.6164094        VDW=     0.0000000   eefxpot= -1930.6609567 |
|      hbond=     3.0612047        noe=   565.0096067       tDB=  2152.4171210 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061085 --*
| E(kin)+E(poten)=      1620.297 E(kin)=       311.892 temperature=    454.272 |
|   E(poten)=  1308.4049339       grad=    17.1550831      ANGL=    57.0577218 |
|       BOND=     3.7980377       CDIH=   158.7117714      HBDA=     0.6664218 |
|       IMPR=   254.7174420        VDW=     0.0000000   eefxpot= -1946.7184313 |
|      hbond=     3.0612047        noe=   570.5404052       tDB=  2206.5703607 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=    0.4055 ---- delta_t= 0.0063506 --*
| E(kin)+E(poten)=      1582.859 E(kin)=       292.270 temperature=    425.693 |
|   E(poten)=  1290.5895326       grad=    17.5369386      ANGL=    61.8694734 |
|       BOND=     1.2463329       CDIH=   148.6805534      HBDA=     1.2132466 |
|       IMPR=   281.0403357        VDW=     0.0000000   eefxpot= -1972.0579523 |
|      hbond=     3.9411923        noe=   560.1243131       tDB=  2204.5320375 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063506 --*
| E(kin)+E(poten)=      1629.947 E(kin)=       292.270 temperature=    425.693 |
|   E(poten)=  1337.6771969       grad=    17.6501568      ANGL=    62.0737326 |
|       BOND=     1.2463329       CDIH=   148.6805534      HBDA=     1.2132466 |
|       IMPR=   283.3777369        VDW=     0.0000000   eefxpot= -1988.4594795 |
|      hbond=     3.9411923        noe=   565.6071826       tDB=  2259.9966991 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40338 ---- delta_t=  0.006192 --*
| E(kin)+E(poten)=      1606.132 E(kin)=       296.174 temperature=    431.380 |
|   E(poten)=  1309.9581559       grad=    16.7394963      ANGL=    52.2650330 |
|       BOND=     4.1731086       CDIH=   162.2860694      HBDA=     0.8739901 |
|       IMPR=   233.0447113        VDW=     0.0000000   eefxpot= -1940.4021055 |
|      hbond=     1.6741366        noe=   552.5533276       tDB=  2243.4898850 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006192 --*
| E(kin)+E(poten)=      1653.958 E(kin)=       296.174 temperature=    431.380 |
|   E(poten)=  1357.7838009       grad=    16.8455294      ANGL=    52.4375849 |
|       BOND=     4.1731086       CDIH=   162.2860694      HBDA=     0.8739901 |
|       IMPR=   234.9829869        VDW=     0.0000000   eefxpot= -1956.5407851 |
|      hbond=     1.6741366        noe=   557.9622306       tDB=  2299.9344790 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40205 ---- delta_t= 0.0061013 --*
| E(kin)+E(poten)=      1607.327 E(kin)=       288.112 temperature=    419.636 |
|   E(poten)=  1319.2155461       grad=    16.2165851      ANGL=    46.1657336 |
|       BOND=     6.3794472       CDIH=   171.4168175      HBDA=     1.6620397 |
|       IMPR=   224.4309018        VDW=     0.0000000   eefxpot= -2046.8121581 |
|      hbond=     3.3074429        noe=   625.2256775       tDB=  2287.4396440 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061013 --*
| E(kin)+E(poten)=      1655.994 E(kin)=       288.112 temperature=    419.636 |
|   E(poten)=  1367.8819791       grad=    16.3144564      ANGL=    46.3181433 |
|       BOND=     6.3794472       CDIH=   171.4168175      HBDA=     1.6620397 |
|       IMPR=   226.2974856        VDW=     0.0000000   eefxpot= -2063.8354212 |
|      hbond=     3.3074429        noe=   631.3458289       tDB=  2344.9901952 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40509 ---- delta_t= 0.0062292 --*
| E(kin)+E(poten)=      1670.029 E(kin)=       270.243 temperature=    393.611 |
|   E(poten)=  1399.7852397       grad=    17.4940554      ANGL=    57.1988478 |
|       BOND=     5.2550793       CDIH=   148.8778142      HBDA=     0.8876014 |
|       IMPR=   261.8352319        VDW=     0.0000000   eefxpot= -1993.9979825 |
|      hbond=     0.1720015        noe=   580.2897527       tDB=  2339.2668933 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062292 --*
| E(kin)+E(poten)=      1720.345 E(kin)=       270.243 temperature=    393.611 |
|   E(poten)=  1450.1019401       grad=    17.6087069      ANGL=    57.3876918 |
|       BOND=     5.2550793       CDIH=   148.8778142      HBDA=     0.8876014 |
|       IMPR=   264.0129370        VDW=     0.0000000   eefxpot= -2010.5822271 |
|      hbond=     0.1720015        noe=   585.9699016       tDB=  2398.1211403 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40043 ---- delta_t=   0.00619 --*
| E(kin)+E(poten)=      1674.251 E(kin)=       270.161 temperature=    393.491 |
|   E(poten)=  1404.0907104       grad=    16.7012403      ANGL=    52.8117658 |
|       BOND=     3.7453296       CDIH=   152.0913482      HBDA=     0.9829293 |
|       IMPR=   229.9980635        VDW=     0.0000000   eefxpot= -2023.1898025 |
|      hbond=     0.4454165        noe=   601.0951366       tDB=  2386.1105234 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00619 --*
| E(kin)+E(poten)=      1725.429 E(kin)=       270.161 temperature=    393.491 |
|   E(poten)=  1455.2679637       grad=    16.8060975      ANGL=    52.9861214 |
|       BOND=     3.7453296       CDIH=   152.0913482      HBDA=     0.9829293 |
|       IMPR=   231.9109896        VDW=     0.0000000   eefxpot= -2040.0169548 |
|      hbond=     0.4454165        noe=   606.9793098       tDB=  2446.1434740 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40133 ---- delta_t=  0.005834 --*
| E(kin)+E(poten)=      1692.929 E(kin)=       263.722 temperature=    384.113 |
|   E(poten)=  1429.2064635       grad=    16.4519421      ANGL=    43.6111202 |
|       BOND=     2.5180124       CDIH=   150.9552924      HBDA=     1.1973174 |
|       IMPR=   238.3492720        VDW=     0.0000000   eefxpot= -2018.5675156 |
|      hbond=     3.4002223        noe=   584.3314001       tDB=  2423.4113424 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005834 --*
| E(kin)+E(poten)=      1744.957 E(kin)=       263.722 temperature=    384.113 |
|   E(poten)=  1481.2345414       grad=    16.5633277      ANGL=    43.7550952 |
|       BOND=     2.5180124       CDIH=   150.9552924      HBDA=     1.1973174 |
|       IMPR=   240.3316249        VDW=     0.0000000   eefxpot= -2035.3559587 |
|      hbond=     3.4002223        noe=   590.0512847       tDB=  2484.3816508 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40445 ---- delta_t=  0.006084 --*
| E(kin)+E(poten)=      1718.159 E(kin)=       250.927 temperature=    365.477 |
|   E(poten)=  1467.2313807       grad=    16.1725305      ANGL=    41.7955850 |
|       BOND=     3.7968972       CDIH=   160.8720400      HBDA=     0.1764826 |
|       IMPR=   233.5547250        VDW=     0.0000000   eefxpot= -2078.2635111 |
|      hbond=     2.0284677        noe=   624.0165922       tDB=  2479.2541022 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006084 --*
| E(kin)+E(poten)=      1771.440 E(kin)=       250.927 temperature=    365.477 |
|   E(poten)=  1520.5128254       grad=    16.2782744      ANGL=    41.9335738 |
|       BOND=     3.7968972       CDIH=   160.8720400      HBDA=     0.1764826 |
|       IMPR=   235.4972441        VDW=     0.0000000   eefxpot= -2095.5488236 |
|      hbond=     2.0284677        noe=   630.1249899       tDB=  2541.6319539 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40238 ---- delta_t= 0.0060756 --*
| E(kin)+E(poten)=      1763.070 E(kin)=       237.793 temperature=    346.347 |
|   E(poten)=  1525.2774067       grad=    16.9099866      ANGL=    51.8269453 |
|       BOND=     2.1502113       CDIH=   169.5228729      HBDA=     0.7908189 |
|       IMPR=   229.9004648        VDW=     0.0000000   eefxpot= -2103.2160453 |
|      hbond=     3.6150525        noe=   628.8898851       tDB=  2541.7972012 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060756 --*
| E(kin)+E(poten)=      1817.765 E(kin)=       237.793 temperature=    346.347 |
|   E(poten)=  1579.9725241       grad=    17.0178642      ANGL=    51.9980487 |
|       BOND=     2.1502113       CDIH=   169.5228729      HBDA=     0.7908189 |
|       IMPR=   231.8125583        VDW=     0.0000000   eefxpot= -2120.7085968 |
|      hbond=     3.6150525        noe=   635.0459913       tDB=  2605.7455670 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40533 ---- delta_t= 0.0060506 --*
| E(kin)+E(poten)=      1794.235 E(kin)=       229.959 temperature=    334.936 |
|   E(poten)=  1564.2759877       grad=    16.9826049      ANGL=    51.2986094 |
|       BOND=     7.4971236       CDIH=   165.7446314      HBDA=     1.3347789 |
|       IMPR=   221.9582486        VDW=     0.0000000   eefxpot= -2130.8393985 |
|      hbond=     2.7602191        noe=   647.5312240       tDB=  2596.9905511 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060506 --*
| E(kin)+E(poten)=      1850.207 E(kin)=       229.959 temperature=    334.936 |
|   E(poten)=  1620.2481837       grad=    17.0874876      ANGL=    51.4679683 |
|       BOND=     7.4971236       CDIH=   165.7446314      HBDA=     1.3347789 |
|       IMPR=   223.8042940        VDW=     0.0000000   eefxpot= -2148.5617691 |
|      hbond=     2.7602191        noe=   653.8697670       tDB=  2662.3311704 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40481 ---- delta_t= 0.0063006 --*
| E(kin)+E(poten)=      1826.926 E(kin)=       217.575 temperature=    316.900 |
|   E(poten)=  1609.3501070       grad=    17.4723010      ANGL=    54.5362903 |
|       BOND=     5.7038062       CDIH=   161.2966899      HBDA=     0.6791203 |
|       IMPR=   250.1788672        VDW=     0.0000000   eefxpot= -2146.3203726 |
|      hbond=     3.4351636        noe=   610.0271502       tDB=  2669.8133918 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063006 --*
| E(kin)+E(poten)=      1884.476 E(kin)=       217.575 temperature=    316.900 |
|   E(poten)=  1666.9010241       grad=    17.5834614      ANGL=    54.7163418 |
|       BOND=     5.7038062       CDIH=   161.2966899      HBDA=     0.6791203 |
|       IMPR=   252.2596150        VDW=     0.0000000   eefxpot= -2164.1714056 |
|      hbond=     3.4351636        noe=   615.9984897       tDB=  2736.9832032 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40313 ---- delta_t= 0.0061849 --*
| E(kin)+E(poten)=      1879.416 E(kin)=       210.861 temperature=    307.121 |
|   E(poten)=  1668.5546813       grad=    17.7885055      ANGL=    55.1187369 |
|       BOND=     4.7979413       CDIH=   162.4489713      HBDA=     1.0033198 |
|       IMPR=   264.4471108        VDW=     0.0000000   eefxpot= -2165.1117573 |
|      hbond=     3.6524848        noe=   623.6810148       tDB=  2718.5168589 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061849 --*
| E(kin)+E(poten)=      1938.292 E(kin)=       210.861 temperature=    307.121 |
|   E(poten)=  1727.4306801       grad=    17.9092407      ANGL=    55.3007072 |
|       BOND=     4.7979413       CDIH=   162.4489713      HBDA=     1.0033198 |
|       IMPR=   266.6465271        VDW=     0.0000000   eefxpot= -2183.1190710 |
|      hbond=     3.6524848        noe=   629.7861301       tDB=  2786.9136695 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=     0.403 ---- delta_t= 0.0059808 --*
| E(kin)+E(poten)=      1911.645 E(kin)=       200.067 temperature=    291.399 |
|   E(poten)=  1711.5777287       grad=    16.9305196      ANGL=    49.5421662 |
|       BOND=     0.8131552       CDIH=   169.8652415      HBDA=     0.3684910 |
|       IMPR=   228.2651726        VDW=     0.0000000   eefxpot= -2144.4479635 |
|      hbond=     3.0233050        noe=   615.2730160       tDB=  2788.8751448 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059808 --*
| E(kin)+E(poten)=      1972.059 E(kin)=       200.067 temperature=    291.399 |
|   E(poten)=  1771.9917496       grad=    17.0412869      ANGL=    49.7057257 |
|       BOND=     0.8131552       CDIH=   169.8652415      HBDA=     0.3684910 |
|       IMPR=   230.1636693        VDW=     0.0000000   eefxpot= -2162.2834809 |
|      hbond=     3.0233050        noe=   621.2956326       tDB=  2859.0400102 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40292 ---- delta_t= 0.0058198 --*
| E(kin)+E(poten)=      1943.247 E(kin)=       204.107 temperature=    297.283 |
|   E(poten)=  1739.1397442       grad=    16.7174706      ANGL=    48.3884322 |
|       BOND=     1.9163794       CDIH=   156.4254140      HBDA=     1.7334135 |
|       IMPR=   229.6722422        VDW=     0.0000000   eefxpot= -2210.0809922 |
|      hbond=     5.1743054        noe=   653.2777020       tDB=  2852.6328477 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058198 --*
| E(kin)+E(poten)=      2005.102 E(kin)=       204.107 temperature=    297.283 |
|   E(poten)=  1800.9948388       grad=    16.8316159      ANGL=    48.5481860 |
|       BOND=     1.9163794       CDIH=   156.4254140      HBDA=     1.7334135 |
|       IMPR=   231.5824551        VDW=     0.0000000   eefxpot= -2228.4625138 |
|      hbond=     5.1743054        noe=   659.6725963       tDB=  2924.4046030 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40294 ---- delta_t= 0.0058734 --*
| E(kin)+E(poten)=      1995.430 E(kin)=       190.834 temperature=    277.952 |
|   E(poten)=  1804.5953796       grad=    16.8572941      ANGL=    46.9417083 |
|       BOND=     1.9167463       CDIH=   171.2975337      HBDA=     1.7623452 |
|       IMPR=   240.6195777        VDW=     0.0000000   eefxpot= -2245.4105834 |
|      hbond=     2.2648012        noe=   664.8869125       tDB=  2920.3163382 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058734 --*
| E(kin)+E(poten)=      2058.891 E(kin)=       190.834 temperature=    277.952 |
|   E(poten)=  1868.0562714       grad=    16.9708207      ANGL=    47.0966822 |
|       BOND=     1.9167463       CDIH=   171.2975337      HBDA=     1.7623452 |
|       IMPR=   242.6208322        VDW=     0.0000000   eefxpot= -2264.0858639 |
|      hbond=     2.2648012        noe=   671.3953710       tDB=  2993.7878236 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40563 ---- delta_t= 0.0057755 --*
| E(kin)+E(poten)=      2037.887 E(kin)=       181.994 temperature=    265.075 |
|   E(poten)=  1855.8933311       grad=    17.3094918      ANGL=    46.6362407 |
|       BOND=     3.3118072       CDIH=   158.2797649      HBDA=     0.9998522 |
|       IMPR=   251.2505059        VDW=     0.0000000   eefxpot= -2223.6618061 |
|      hbond=     3.0109588        noe=   633.7076548       tDB=  2982.3583528 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057755 --*
| E(kin)+E(poten)=      2102.874 E(kin)=       181.994 temperature=    265.075 |
|   E(poten)=  1920.8801054       grad=    17.4287982      ANGL=    46.7902059 |
|       BOND=     3.3118072       CDIH=   158.2797649      HBDA=     0.9998522 |
|       IMPR=   253.3401747        VDW=     0.0000000   eefxpot= -2242.1561639 |
|      hbond=     3.0109588        noe=   639.9107587       tDB=  3057.3927470 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40269 ---- delta_t= 0.0055671 --*
| E(kin)+E(poten)=      2083.068 E(kin)=       165.146 temperature=    240.536 |
|   E(poten)=  1917.9216051       grad=    17.5776721      ANGL=    50.4767909 |
|       BOND=     2.7687760       CDIH=   160.8452898      HBDA=     0.7596077 |
|       IMPR=   241.9382642        VDW=     0.0000000   eefxpot= -2249.6993018 |
|      hbond=     2.5572935        noe=   640.9498768       tDB=  3067.3250079 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055671 --*
| E(kin)+E(poten)=      2149.983 E(kin)=       165.146 temperature=    240.536 |
|   E(poten)=  1984.8369580       grad=    17.6968682      ANGL=    50.6434387 |
|       BOND=     2.7687760       CDIH=   160.8452898      HBDA=     0.7596077 |
|       IMPR=   243.9504822        VDW=     0.0000000   eefxpot= -2268.4102125 |
|      hbond=     2.5572935        noe=   647.2241567       tDB=  3144.4981259 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40256 ---- delta_t= 0.0060623 --*
| E(kin)+E(poten)=      2115.736 E(kin)=       166.736 temperature=    242.852 |
|   E(poten)=  1948.9997039       grad=    17.0726294      ANGL=    48.2788790 |
|       BOND=     2.3238478       CDIH=   161.6125506      HBDA=     1.3440677 |
|       IMPR=   232.7014864        VDW=     0.0000000   eefxpot= -2274.6373022 |
|      hbond=     2.6584844        noe=   647.6787359       tDB=  3127.0389542 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060623 --*
| E(kin)+E(poten)=      2183.927 E(kin)=       166.736 temperature=    242.852 |
|   E(poten)=  2017.1903831       grad=    17.1903251      ANGL=    48.4382719 |
|       BOND=     2.3238478       CDIH=   161.6125506      HBDA=     1.3440677 |
|       IMPR=   234.6368833        VDW=     0.0000000   eefxpot= -2293.5556433 |
|      hbond=     2.6584844        noe=   654.0185687       tDB=  3205.7133519 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40126 ---- delta_t= 0.0062923 --*
| E(kin)+E(poten)=      2175.319 E(kin)=       159.078 temperature=    231.699 |
|   E(poten)=  2016.2404494       grad=    17.3421905      ANGL=    49.3580866 |
|       BOND=     3.5961061       CDIH=   171.6211669      HBDA=     1.6525565 |
|       IMPR=   238.7319971        VDW=     0.0000000   eefxpot= -2323.0258619 |
|      hbond=     5.1388719        noe=   667.9763514       tDB=  3201.1911748 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062923 --*
| E(kin)+E(poten)=      2245.224 E(kin)=       159.078 temperature=    231.699 |
|   E(poten)=  2086.1451198       grad=    17.4602954      ANGL=    49.5210370 |
|       BOND=     3.5961061       CDIH=   171.6211669      HBDA=     1.6525565 |
|       IMPR=   240.7175534        VDW=     0.0000000   eefxpot= -2342.3466853 |
|      hbond=     5.1388719        noe=   674.5152383       tDB=  3281.7292749 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40204 ---- delta_t= 0.0058541 --*
| E(kin)+E(poten)=      2223.286 E(kin)=       147.328 temperature=    214.584 |
|   E(poten)=  2075.9581361       grad=    17.1256157      ANGL=    49.9977705 |
|       BOND=     3.1261649       CDIH=   170.4799882      HBDA=     0.7749255 |
|       IMPR=   222.1690728        VDW=     0.0000000   eefxpot= -2307.8857487 |
|      hbond=     3.8466645        noe=   666.3065998       tDB=  3267.1426985 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058541 --*
| E(kin)+E(poten)=      2294.827 E(kin)=       147.328 temperature=    214.584 |
|   E(poten)=  2147.4991731       grad=    17.2427984      ANGL=    50.1628359 |
|       BOND=     3.1261649       CDIH=   170.4799882      HBDA=     0.7749255 |
|       IMPR=   224.0168515        VDW=     0.0000000   eefxpot= -2327.0804194 |
|      hbond=     3.8466645        noe=   672.8288868       tDB=  3349.3432751 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40358 ---- delta_t= 0.0058928 --*
| E(kin)+E(poten)=      2271.417 E(kin)=       134.500 temperature=    195.901 |
|   E(poten)=  2136.9170731       grad=    17.7288713      ANGL=    47.0446218 |
|       BOND=     2.2582068       CDIH=   171.0561493      HBDA=     1.0890772 |
|       IMPR=   239.0870156        VDW=     0.0000000   eefxpot= -2334.0808279 |
|      hbond=     2.9075619        noe=   650.7854046       tDB=  3356.7698639 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058928 --*
| E(kin)+E(poten)=      2344.972 E(kin)=       134.500 temperature=    195.901 |
|   E(poten)=  2210.4712735       grad=    17.8500551      ANGL=    47.1999388 |
|       BOND=     2.2582068       CDIH=   171.0561493      HBDA=     1.0890772 |
|       IMPR=   241.0755300        VDW=     0.0000000   eefxpot= -2353.4936491 |
|      hbond=     2.9075619        noe=   657.1556648       tDB=  3441.2227938 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40605 ---- delta_t= 0.0059578 --*
| E(kin)+E(poten)=      2322.864 E(kin)=       132.194 temperature=    192.542 |
|   E(poten)=  2190.6695970       grad=    17.5356638      ANGL=    41.2958490 |
|       BOND=     5.8407341       CDIH=   175.0094537      HBDA=     0.8604339 |
|       IMPR=   240.6303022        VDW=     0.0000000   eefxpot= -2362.3627752 |
|      hbond=     2.7610186        noe=   660.5076647       tDB=  3426.1269159 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059578 --*
| E(kin)+E(poten)=      2398.019 E(kin)=       132.194 temperature=    192.542 |
|   E(poten)=  2265.8252178       grad=    17.6555516      ANGL=    41.4321862 |
|       BOND=     5.8407341       CDIH=   175.0094537      HBDA=     0.8604339 |
|       IMPR=   242.6316521        VDW=     0.0000000   eefxpot= -2382.0108187 |
|      hbond=     2.7610186        noe=   666.9733912       tDB=  3512.3271666 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=    0.4041 ---- delta_t= 0.0054343 --*
| E(kin)+E(poten)=      2374.751 E(kin)=       121.627 temperature=    177.151 |
|   E(poten)=  2253.1235099       grad=    17.4329485      ANGL=    38.4541946 |
|       BOND=     3.7977227       CDIH=   175.6482574      HBDA=     1.3320807 |
|       IMPR=   239.2417003        VDW=     0.0000000   eefxpot= -2382.0257164 |
|      hbond=     2.2793912        noe=   666.8882927       tDB=  3507.5075868 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054343 --*
| E(kin)+E(poten)=      2451.830 E(kin)=       121.627 temperature=    177.151 |
|   E(poten)=  2330.2030610       grad=    17.5537881      ANGL=    38.5811484 |
|       BOND=     3.7977227       CDIH=   175.6482574      HBDA=     1.3320807 |
|       IMPR=   241.2314976        VDW=     0.0000000   eefxpot= -2401.8372646 |
|      hbond=     2.2793912        noe=   673.4161591       tDB=  3595.7540684 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40525 ---- delta_t= 0.0062953 --*
| E(kin)+E(poten)=      2424.752 E(kin)=       109.280 temperature=    159.167 |
|   E(poten)=  2315.4714186       grad=    17.5225782      ANGL=    45.6420349 |
|       BOND=     1.4997879       CDIH=   160.7833770      HBDA=     0.5619434 |
|       IMPR=   238.8717821        VDW=     0.0000000   eefxpot= -2403.3679046 |
|      hbond=     2.2792999        noe=   687.1582884       tDB=  3582.0428095 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062953 --*
| E(kin)+E(poten)=      2503.747 E(kin)=       109.280 temperature=    159.167 |
|   E(poten)=  2394.4668276       grad=    17.6465963      ANGL=    45.7927200 |
|       BOND=     1.4997879       CDIH=   160.7833770      HBDA=     0.5619434 |
|       IMPR=   240.8584951        VDW=     0.0000000   eefxpot= -2423.3568804 |
|      hbond=     2.2792999        noe=   693.8848910       tDB=  3672.1631936 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=    0.4007 ---- delta_t= 0.0055384 --*
| E(kin)+E(poten)=      2485.516 E(kin)=       106.455 temperature=    155.053 |
|   E(poten)=  2379.0610610       grad=    16.8762311      ANGL=    40.6959611 |
|       BOND=     3.1157868       CDIH=   177.8154777      HBDA=     0.4584321 |
|       IMPR=   218.9506079        VDW=     0.0000000   eefxpot= -2429.6849682 |
|      hbond=     2.3324425        noe=   707.4955874       tDB=  3657.8817337 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055384 --*
| E(kin)+E(poten)=      2566.220 E(kin)=       106.455 temperature=    155.053 |
|   E(poten)=  2459.7643854       grad=    16.9931639      ANGL=    40.8303165 |
|       BOND=     3.1157868       CDIH=   177.8154777      HBDA=     0.4584321 |
|       IMPR=   220.7716232        VDW=     0.0000000   eefxpot= -2449.8926933 |
|      hbond=     2.3324425        noe=   714.4209436       tDB=  3749.9120562 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40313 ---- delta_t=  0.005707 --*
| E(kin)+E(poten)=      2546.870 E(kin)=        90.225 temperature=    131.413 |
|   E(poten)=  2456.6450008       grad=    17.6687334      ANGL=    45.4169644 |
|       BOND=     2.7579781       CDIH=   170.5022584      HBDA=     1.0354534 |
|       IMPR=   232.4379767        VDW=     0.0000000   eefxpot= -2437.6831402 |
|      hbond=     3.2136061        noe=   680.0338048       tDB=  3758.9300992 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005707 --*
| E(kin)+E(poten)=      2629.907 E(kin)=        90.225 temperature=    131.413 |
|   E(poten)=  2539.6820028       grad=    17.7946057      ANGL=    45.5669037 |
|       BOND=     2.7579781       CDIH=   170.5022584      HBDA=     1.0354534 |
|       IMPR=   234.3711982        VDW=     0.0000000   eefxpot= -2457.9577166 |
|      hbond=     3.2136061        noe=   686.6906551       tDB=  3853.5016664 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40226 ---- delta_t= 0.0059053 --*
| E(kin)+E(poten)=      2617.556 E(kin)=        84.648 temperature=    123.291 |
|   E(poten)=  2532.9081396       grad=    17.7492914      ANGL=    46.0867996 |
|       BOND=     2.7002062       CDIH=   179.6822942      HBDA=     1.1798511 |
|       IMPR=   241.6056453        VDW=     0.0000000   eefxpot= -2480.8300681 |
|      hbond=     2.7207262        noe=   685.2467626       tDB=  3854.5159225 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059053 --*
| E(kin)+E(poten)=      2702.771 E(kin)=        84.648 temperature=    123.291 |
|   E(poten)=  2618.1225008       grad=    17.8728139      ANGL=    46.2389559 |
|       BOND=     2.7002062       CDIH=   179.6822942      HBDA=     1.1798511 |
|       IMPR=   243.6150883        VDW=     0.0000000   eefxpot= -2501.4632231 |
|      hbond=     2.7207262        noe=   691.9545576       tDB=  3951.4940444 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40475 ---- delta_t= 0.0056274 --*
| E(kin)+E(poten)=      2682.656 E(kin)=        79.002 temperature=    115.067 |
|   E(poten)=  2603.6538462       grad=    17.5712197      ANGL=    42.5433167 |
|       BOND=     1.2759349       CDIH=   170.0973627      HBDA=     1.0851114 |
|       IMPR=   238.9985165        VDW=     0.0000000   eefxpot= -2483.8554767 |
|      hbond=     2.7861992        noe=   698.7865385       tDB=  3931.9363430 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056274 --*
| E(kin)+E(poten)=      2769.890 E(kin)=        79.002 temperature=    115.067 |
|   E(poten)=  2690.8878558       grad=    17.6994051      ANGL=    42.6837691 |
|       BOND=     1.2759349       CDIH=   170.0973627      HBDA=     1.0851114 |
|       IMPR=   240.9862917        VDW=     0.0000000   eefxpot= -2504.5139570 |
|      hbond=     2.7861992        noe=   705.6266446       tDB=  4030.8604992 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40266 ---- delta_t= 0.0058535 --*
| E(kin)+E(poten)=      2745.567 E(kin)=        66.737 temperature=     97.202 |
|   E(poten)=  2678.8307162       grad=    17.6617633      ANGL=    42.3110852 |
|       BOND=     2.6189791       CDIH=   171.3724672      HBDA=     0.8086841 |
|       IMPR=   241.4396215        VDW=     0.0000000   eefxpot= -2508.2743454 |
|      hbond=     3.1747363        noe=   701.9108675       tDB=  4023.4686204 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 87.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058535 --*
| E(kin)+E(poten)=      2834.952 E(kin)=        66.737 temperature=     97.202 |
|   E(poten)=  2768.2155233       grad=    17.7890333      ANGL=    42.4507731 |
|       BOND=     2.6189791       CDIH=   171.3724672      HBDA=     0.8086841 |
|       IMPR=   243.4476799        VDW=     0.0000000   eefxpot= -2529.1357153 |
|      hbond=     3.1747363        noe=   708.7819284       tDB=  4124.6959904 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40311 ---- delta_t= 0.0056593 --*
| E(kin)+E(poten)=      2814.548 E(kin)=        61.560 temperature=     89.662 |
|   E(poten)=  2752.9887621       grad=    17.6133537      ANGL=    40.9386492 |
|       BOND=     2.0527852       CDIH=   169.9748422      HBDA=     0.8142622 |
|       IMPR=   239.1727123        VDW=     0.0000000   eefxpot= -2534.7831840 |
|      hbond=     2.8360604        noe=   714.9826142       tDB=  4117.0000205 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 75.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056593 --*
| E(kin)+E(poten)=      2906.171 E(kin)=        61.560 temperature=     89.662 |
|   E(poten)=  2844.6112341       grad=    17.7429930      ANGL=    41.0738066 |
|       BOND=     2.0527852       CDIH=   169.9748422      HBDA=     0.8142622 |
|       IMPR=   241.1619368        VDW=     0.0000000   eefxpot= -2555.8652418 |
|      hbond=     2.8360604        noe=   721.9813458       tDB=  4220.5814367 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40062 ---- delta_t= 0.0057703 --*
| E(kin)+E(poten)=      2880.116 E(kin)=        50.051 temperature=     72.900 |
|   E(poten)=  2830.0650163       grad=    18.0329714      ANGL=    43.2105782 |
|       BOND=     2.2021003       CDIH=   176.2831223      HBDA=     0.5896683 |
|       IMPR=   243.7190873        VDW=     0.0000000   eefxpot= -2563.4297380 |
|      hbond=     3.4237878        noe=   720.2297272       tDB=  4203.8366830 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 62.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057703 --*
| E(kin)+E(poten)=      2973.782 E(kin)=        50.051 temperature=     72.900 |
|   E(poten)=  2923.7306856       grad=    18.1629171      ANGL=    43.3532354 |
|       BOND=     2.2021003       CDIH=   176.2831223      HBDA=     0.5896683 |
|       IMPR=   245.7461074        VDW=     0.0000000   eefxpot= -2584.7498721 |
|      hbond=     3.4237878        noe=   727.2798737       tDB=  4309.6026625 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40242 ---- delta_t= 0.0054913 --*
| E(kin)+E(poten)=      2961.865 E(kin)=        44.279 temperature=     64.493 |
|   E(poten)=  2917.5853168       grad=    17.8003145      ANGL=    40.0187730 |
|       BOND=     2.8943261       CDIH=   176.3336931      HBDA=     0.8677462 |
|       IMPR=   237.0612452        VDW=     0.0000000   eefxpot= -2587.5442225 |
|      hbond=     3.4917282        noe=   727.4231493       tDB=  4317.0388782 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 50.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054913 --*
| E(kin)+E(poten)=      3058.182 E(kin)=        44.279 temperature=     64.493 |
|   E(poten)=  3013.9024727       grad=    17.9309144      ANGL=    40.1508944 |
|       BOND=     2.8943261       CDIH=   176.3336931      HBDA=     0.8677462 |
|       IMPR=   239.0329115        VDW=     0.0000000   eefxpot= -2609.0651328 |
|      hbond=     3.4917282        noe=   734.5438419       tDB=  4425.6524641 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40056 ---- delta_t=    0.0059 --*
| E(kin)+E(poten)=      3040.598 E(kin)=        34.218 temperature=     49.839 |
|   E(poten)=  3006.3794435       grad=    18.1357765      ANGL=    40.6054868 |
|       BOND=     3.6158758       CDIH=   173.1705134      HBDA=     1.0225873 |
|       IMPR=   249.3884006        VDW=     0.0000000   eefxpot= -2605.1093741 |
|      hbond=     3.3110774        noe=   730.5809066       tDB=  4409.7939698 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 37.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=    0.0059 --*
| E(kin)+E(poten)=      3139.237 E(kin)=        34.218 temperature=     49.839 |
|   E(poten)=  3105.0193279       grad=    18.2670574      ANGL=    40.7395414 |
|       BOND=     3.6158758       CDIH=   173.1705134      HBDA=     1.0225873 |
|       IMPR=   251.4625739        VDW=     0.0000000   eefxpot= -2626.7761725 |
|      hbond=     3.3110774        noe=   737.7322147       tDB=  4520.7411166 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40344 ---- delta_t= 0.0057674 --*
| E(kin)+E(poten)=      3120.683 E(kin)=        26.307 temperature=     38.316 |
|   E(poten)=  3094.3766566       grad=    18.0796754      ANGL=    41.9618034 |
|       BOND=     2.1824932       CDIH=   174.8905258      HBDA=     1.0033589 |
|       IMPR=   244.4446273        VDW=     0.0000000   eefxpot= -2623.2145352 |
|      hbond=     3.6642761        noe=   728.5296709       tDB=  4520.9144363 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 25.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057674 --*
| E(kin)+E(poten)=      3221.913 E(kin)=        26.307 temperature=     38.316 |
|   E(poten)=  3195.6059975       grad=    18.2126709      ANGL=    42.1003388 |
|       BOND=     2.1824932       CDIH=   174.8905258      HBDA=     1.0033589 |
|       IMPR=   246.4776986        VDW=     0.0000000   eefxpot= -2645.0320823 |
|      hbond=     3.6642761        noe=   735.6611703       tDB=  4634.6582183 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40178 ---- delta_t= 0.0057314 --*
| E(kin)+E(poten)=      3203.903 E(kin)=        16.950 temperature=     24.688 |
|   E(poten)=  3186.9526543       grad=    18.2609299      ANGL=    41.2109876 |
|       BOND=     2.2993987       CDIH=   179.9501947      HBDA=     1.1318020 |
|       IMPR=   249.1121128        VDW=     0.0000000   eefxpot= -2666.1513858 |
|      hbond=     3.5852498        noe=   743.9496879       tDB=  4631.8646065 |
*------------------------------------------------------------------------------*
ponderosax.py(297):     protocol.initMinimize(dyn,printInterval=400)
ponderosax.py(298):     dyn.run()
*-- POWELL ------ step=      0 --- stepsize=   0.00573 --- energy evals=    2 -*
|   E(poten)=  3186.9526543       grad=    18.2609299      ANGL=    41.2109876 |
|       BOND=     2.2993987       CDIH=   179.9501947      HBDA=     1.1318020 |
|       IMPR=   249.1121128        VDW=     0.0000000   eefxpot= -2666.1513858 |
|      hbond=     3.5852498        noe=   743.9496879       tDB=  4631.8646065 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    400 --- stepsize=   0.00573 --- energy evals=  805 -*
|   E(poten)=  3170.4958877       grad=    18.0118354      ANGL=    40.3968383 |
|       BOND=     2.6884636       CDIH=   178.1699328      HBDA=     1.0991183 |
|       IMPR=   242.9473847        VDW=     0.0000000   eefxpot= -2661.4315068 |
|      hbond=     3.1878839        noe=   735.4165912       tDB=  4628.0211818 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    500 --- stepsize=   0.00573 --- energy evals=  202 -*
|   E(poten)=  3169.3626829       grad=    18.0408159      ANGL=    40.3486022 |
|       BOND=     2.6443861       CDIH=   178.2299727      HBDA=     1.0005262 |
|       IMPR=   244.3329008        VDW=     0.0000000   eefxpot= -2664.7620046 |
|      hbond=     3.4057201        noe=   737.1783497       tDB=  4626.9842297 |
*------------------------------------------------------------------------------*
ponderosax.py(301):     protocol.initMinimize(minc,potList=potList,dEPred=10)
ponderosax.py(302):     minc.run()
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=  3169.3626829       grad=    18.0408159      ANGL=    40.3486022 |
|       BOND=     2.6443861       CDIH=   178.2299727      HBDA=     1.0005262 |
|       IMPR=   244.3329008        VDW=     0.0000000   eefxpot= -2664.7620046 |
|      hbond=     3.4057201        noe=   737.1783497       tDB=  4626.9842297 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     10 --- stepsize=   0.01000 --- energy evals=   21 -*
|   E(poten)=  2813.2570268       grad=     5.1727457      ANGL=   167.9030660 |
|       BOND=    51.1518849       CDIH=   120.9836626      HBDA=     0.7261789 |
|       IMPR=    83.3208723        VDW=     0.0000000   eefxpot= -2852.1024398 |
|      hbond=     1.4344807        noe=   627.9784524       tDB=  4611.8608688 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     20 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2725.1266133       grad=     4.2623075      ANGL=   183.0571561 |
|       BOND=    47.0848129       CDIH=   114.4018719      HBDA=     0.7831155 |
|       IMPR=    68.5003107        VDW=     0.0000000   eefxpot= -2881.3581425 |
|      hbond=     1.0415993        noe=   587.2351390       tDB=  4604.3807505 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     30 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2680.7861761       grad=     2.6390012      ANGL=   205.2231403 |
|       BOND=    51.1903732       CDIH=   105.0838310      HBDA=     0.7235447 |
|       IMPR=    71.9198778        VDW=     0.0000000   eefxpot= -2901.7544001 |
|      hbond=     0.8609283        noe=   552.6290295       tDB=  4594.9098514 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     40 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2647.7881834       grad=     2.3482976      ANGL=   223.0943988 |
|       BOND=    49.8674102       CDIH=    99.1628333      HBDA=     0.6651730 |
|       IMPR=    75.8978733        VDW=     0.0000000   eefxpot= -2917.9691198 |
|      hbond=     1.0013847        noe=   528.7326336       tDB=  4587.3355964 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2628.5305603       grad=     1.8944101      ANGL=   235.2231495 |
|       BOND=    48.3116389       CDIH=    94.3757266      HBDA=     0.6534708 |
|       IMPR=    74.3615482        VDW=     0.0000000   eefxpot= -2920.4480960 |
|      hbond=     1.2273431        noe=   512.1941559       tDB=  4582.6316234 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     60 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2613.4058616       grad=     1.5049103      ANGL=   242.6576918 |
|       BOND=    49.4426930       CDIH=    92.1844298      HBDA=     0.6126118 |
|       IMPR=    75.0860397        VDW=     0.0000000   eefxpot= -2920.0714452 |
|      hbond=     1.3058309        noe=   494.7583086       tDB=  4577.4297011 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     70 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2603.3821033       grad=     1.6056359      ANGL=   248.9969153 |
|       BOND=    48.8844171       CDIH=    90.3293986      HBDA=     0.6268857 |
|       IMPR=    77.3599376        VDW=     0.0000000   eefxpot= -2922.7947847 |
|      hbond=     1.1205535        noe=   485.2102014       tDB=  4573.6485789 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     80 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2595.4156026       grad=     1.2980220      ANGL=   254.0188464 |
|       BOND=    48.7235083       CDIH=    88.8645080      HBDA=     0.6308895 |
|       IMPR=    77.6243384        VDW=     0.0000000   eefxpot= -2923.3979600 |
|      hbond=     0.9811053        noe=   477.6154952       tDB=  4570.3548715 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     90 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2589.2015524       grad=     1.0972816      ANGL=   258.0093552 |
|       BOND=    49.3459707       CDIH=    87.8242627      HBDA=     0.6334293 |
|       IMPR=    76.9600674        VDW=     0.0000000   eefxpot= -2924.5255679 |
|      hbond=     1.1728376        noe=   472.2764112       tDB=  4567.5047863 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    100 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2584.4463201       grad=     1.1480281      ANGL=   259.0422490 |
|       BOND=    50.5104839       CDIH=    87.5538855      HBDA=     0.6237446 |
|       IMPR=    76.6807071        VDW=     0.0000000   eefxpot= -2925.4364461 |
|      hbond=     1.1645292        noe=   469.4569027       tDB=  4564.8502640 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    110 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2579.7968358       grad=     0.8903237      ANGL=   262.7467752 |
|       BOND=    50.2733782       CDIH=    85.7597622      HBDA=     0.6074574 |
|       IMPR=    75.9756371        VDW=     0.0000000   eefxpot= -2924.1148593 |
|      hbond=     1.2498496        noe=   465.2106204       tDB=  4562.0882151 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    120 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2575.7275090       grad=     0.8565402      ANGL=   266.1603512 |
|       BOND=    51.4767680       CDIH=    83.7390106      HBDA=     0.6148884 |
|       IMPR=    77.0654033        VDW=     0.0000000   eefxpot= -2925.9608928 |
|      hbond=     1.4082809        noe=   462.0140036       tDB=  4559.2096958 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    130 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2572.2884199       grad=     0.8335656      ANGL=   267.7116127 |
|       BOND=    52.4370171       CDIH=    83.3222933      HBDA=     0.6298787 |
|       IMPR=    77.3487499        VDW=     0.0000000   eefxpot= -2928.4454388 |
|      hbond=     1.6609342        noe=   460.0833483       tDB=  4557.5400244 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    140 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2569.2961376       grad=     0.7194305      ANGL=   268.7241887 |
|       BOND=    53.6615012       CDIH=    84.2441708      HBDA=     0.6424054 |
|       IMPR=    76.1227263        VDW=     0.0000000   eefxpot= -2930.9614801 |
|      hbond=     1.8664335        noe=   458.7009681       tDB=  4556.2952235 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    150 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2566.6660932       grad=     0.8853601      ANGL=   271.8607977 |
|       BOND=    52.3083773       CDIH=    85.2617566      HBDA=     0.6273776 |
|       IMPR=    76.2597480        VDW=     0.0000000   eefxpot= -2935.7347569 |
|      hbond=     2.0126725        noe=   459.2543892       tDB=  4554.8157313 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    160 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2564.1625790       grad=     0.6848412      ANGL=   274.2631237 |
|       BOND=    52.2060851       CDIH=    85.3133382      HBDA=     0.5985123 |
|       IMPR=    75.9892016        VDW=     0.0000000   eefxpot= -2939.1911240 |
|      hbond=     2.1921579        noe=   459.1560395       tDB=  4553.6352447 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    170 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2561.9415897       grad=     0.7005296      ANGL=   276.3520343 |
|       BOND=    52.9933898       CDIH=    84.4102737      HBDA=     0.6003307 |
|       IMPR=    75.8114915        VDW=     0.0000000   eefxpot= -2940.0226399 |
|      hbond=     2.4181964        noe=   456.9840014       tDB=  4552.3945119 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    180 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2559.8748592       grad=     0.6861807      ANGL=   278.2169998 |
|       BOND=    53.4456722       CDIH=    83.3303140      HBDA=     0.6158779 |
|       IMPR=    76.3344918        VDW=     0.0000000   eefxpot= -2942.3551150 |
|      hbond=     2.5438060        noe=   456.6106148       tDB=  4551.1321977 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    190 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2557.9183892       grad=     0.6219382      ANGL=   280.0232404 |
|       BOND=    53.7174661       CDIH=    83.0394681      HBDA=     0.6358311 |
|       IMPR=    77.2093188        VDW=     0.0000000   eefxpot= -2944.7943380 |
|      hbond=     2.6519946        noe=   455.9664071       tDB=  4549.4690010 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    200 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2556.2065468       grad=     0.6463349      ANGL=   281.2177453 |
|       BOND=    53.3150944       CDIH=    83.1613752      HBDA=     0.6517795 |
|       IMPR=    77.2689924        VDW=     0.0000000   eefxpot= -2944.7182129 |
|      hbond=     2.6714093        noe=   454.6124216       tDB=  4548.0259419 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    210 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2554.3991140       grad=     0.5971154      ANGL=   282.1228459 |
|       BOND=    54.1561520       CDIH=    82.5400120      HBDA=     0.6416235 |
|       IMPR=    77.0445913        VDW=     0.0000000   eefxpot= -2945.2079111 |
|      hbond=     2.7526162        noe=   454.0167674       tDB=  4546.3324168 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    220 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2552.7229278       grad=     0.6457318      ANGL=   283.4849237 |
|       BOND=    53.6774006       CDIH=    81.6508138      HBDA=     0.6638927 |
|       IMPR=    76.9004489        VDW=     0.0000000   eefxpot= -2946.4999250 |
|      hbond=     2.8479959        noe=   454.9020906       tDB=  4545.0952867 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    230 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2551.2202147       grad=     0.7297766      ANGL=   284.3754763 |
|       BOND=    53.6947446       CDIH=    80.8051974      HBDA=     0.6667414 |
|       IMPR=    77.2551187        VDW=     0.0000000   eefxpot= -2946.9615131 |
|      hbond=     2.8905176        noe=   455.1958025       tDB=  4543.2981294 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    240 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2549.3445826       grad=     0.6328131      ANGL=   283.1716936 |
|       BOND=    53.8075188       CDIH=    80.5032129      HBDA=     0.6551311 |
|       IMPR=    78.1444802        VDW=     0.0000000   eefxpot= -2945.5000325 |
|      hbond=     2.8434185        noe=   454.5701510       tDB=  4541.1490091 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    250 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2547.4553164       grad=     0.6193360      ANGL=   281.1933239 |
|       BOND=    52.2506448       CDIH=    81.6334801      HBDA=     0.6500772 |
|       IMPR=    78.6069627        VDW=     0.0000000   eefxpot= -2943.3076996 |
|      hbond=     2.8466231        noe=   453.9753388       tDB=  4539.6065655 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    260 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2546.0288604       grad=     0.4802562      ANGL=   280.4967664 |
|       BOND=    52.7523271       CDIH=    82.9207366      HBDA=     0.6409217 |
|       IMPR=    78.6985050        VDW=     0.0000000   eefxpot= -2944.5372913 |
|      hbond=     2.8277584        noe=   453.9143547       tDB=  4538.3147818 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    270 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2544.9249276       grad=     0.5366391      ANGL=   279.9721317 |
|       BOND=    52.9677199       CDIH=    83.1587083      HBDA=     0.6336999 |
|       IMPR=    78.5677565        VDW=     0.0000000   eefxpot= -2943.3885779 |
|      hbond=     2.7962449        noe=   453.2978682       tDB=  4536.9193761 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    280 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2543.9522868       grad=     0.5265233      ANGL=   279.5551936 |
|       BOND=    53.0966567       CDIH=    82.8782822      HBDA=     0.6370056 |
|       IMPR=    78.7985322        VDW=     0.0000000   eefxpot= -2942.7597729 |
|      hbond=     2.7674428        noe=   453.1821224       tDB=  4535.7968240 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    290 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2543.0613041       grad=     0.4681427      ANGL=   278.8130533 |
|       BOND=    52.4868672       CDIH=    83.0101125      HBDA=     0.6126339 |
|       IMPR=    78.9891033        VDW=     0.0000000   eefxpot= -2942.4429140 |
|      hbond=     2.7310080        noe=   453.3070714       tDB=  4535.5543683 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    300 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2542.2887032       grad=     0.4634775      ANGL=   278.5253536 |
|       BOND=    52.5063589       CDIH=    82.9470904      HBDA=     0.5938154 |
|       IMPR=    78.7710090        VDW=     0.0000000   eefxpot= -2941.9767879 |
|      hbond=     2.7887457        noe=   452.7101774       tDB=  4535.4229406 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    310 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2541.4549289       grad=     0.4035483      ANGL=   279.0190979 |
|       BOND=    52.5565966       CDIH=    82.9751581      HBDA=     0.5758347 |
|       IMPR=    78.1084947        VDW=     0.0000000   eefxpot= -2941.7139257 |
|      hbond=     2.8354779        noe=   451.8530303       tDB=  4535.2451644 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    320 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2540.9281568       grad=     0.3821764      ANGL=   279.6488490 |
|       BOND=    52.5863720       CDIH=    82.6456944      HBDA=     0.5684856 |
|       IMPR=    78.3030292        VDW=     0.0000000   eefxpot= -2942.3422224 |
|      hbond=     2.8847526        noe=   451.6328176       tDB=  4535.0003788 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    330 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2540.4146087       grad=     0.3511926      ANGL=   280.7253896 |
|       BOND=    52.5919563       CDIH=    82.1366892      HBDA=     0.5628543 |
|       IMPR=    78.3561816        VDW=     0.0000000   eefxpot= -2942.5552354 |
|      hbond=     2.8728668        noe=   451.0612222       tDB=  4534.6626840 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    340 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2539.9296179       grad=     0.3134599      ANGL=   281.5022044 |
|       BOND=    52.7976194       CDIH=    81.7377839      HBDA=     0.5599874 |
|       IMPR=    78.3346975        VDW=     0.0000000   eefxpot= -2942.3687823 |
|      hbond=     2.8670276        noe=   450.1178423       tDB=  4534.3812377 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    350 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2539.3858867       grad=     0.3959260      ANGL=   282.0511827 |
|       BOND=    52.6611052       CDIH=    81.1506341      HBDA=     0.5427168 |
|       IMPR=    78.6162071        VDW=     0.0000000   eefxpot= -2941.8999836 |
|      hbond=     2.8698736        noe=   449.2763598       tDB=  4534.1177911 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    360 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2538.6932008       grad=     0.3596942      ANGL=   283.1815012 |
|       BOND=    52.3746701       CDIH=    80.3924722      HBDA=     0.5301036 |
|       IMPR=    78.4831184        VDW=     0.0000000   eefxpot= -2941.2596142 |
|      hbond=     2.8478218        noe=   448.4178326       tDB=  4533.7252950 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    370 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2537.9465526       grad=     0.4656161      ANGL=   283.6041391 |
|       BOND=    52.8115852       CDIH=    80.0363649      HBDA=     0.5133980 |
|       IMPR=    78.1638313        VDW=     0.0000000   eefxpot= -2941.0834959 |
|      hbond=     2.8589570        noe=   447.5565911       tDB=  4533.4851819 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    380 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2537.1464261       grad=     0.4303114      ANGL=   283.6991927 |
|       BOND=    52.5754920       CDIH=    80.1251887      HBDA=     0.4920607 |
|       IMPR=    77.9238802        VDW=     0.0000000   eefxpot= -2941.8073211 |
|      hbond=     2.8199274        noe=   447.7670125       tDB=  4533.5509931 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    390 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2536.4560575       grad=     0.3926002      ANGL=   282.5271288 |
|       BOND=    52.8641003       CDIH=    80.0635868      HBDA=     0.4840610 |
|       IMPR=    77.9675806        VDW=     0.0000000   eefxpot= -2941.7288770 |
|      hbond=     2.8095116        noe=   447.7386346       tDB=  4533.7303308 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    400 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2535.8013013       grad=     0.3972585      ANGL=   282.0310846 |
|       BOND=    52.6553904       CDIH=    79.5306323      HBDA=     0.4848186 |
|       IMPR=    77.7508330        VDW=     0.0000000   eefxpot= -2941.0051789 |
|      hbond=     2.7738198        noe=   447.7670877       tDB=  4533.8128137 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    410 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2535.0920950       grad=     0.4101621      ANGL=   282.5579863 |
|       BOND=    52.6582646       CDIH=    79.4004784      HBDA=     0.4924708 |
|       IMPR=    77.4102643        VDW=     0.0000000   eefxpot= -2941.9181350 |
|      hbond=     2.7284341        noe=   447.9813557       tDB=  4533.7809759 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    420 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2534.4919200       grad=     0.3341223      ANGL=   282.1585882 |
|       BOND=    52.5983110       CDIH=    79.5412158      HBDA=     0.5003579 |
|       IMPR=    77.1915548        VDW=     0.0000000   eefxpot= -2942.4417689 |
|      hbond=     2.6837522        noe=   448.2786846       tDB=  4533.9812242 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    430 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2533.9837990       grad=     0.3178944      ANGL=   282.1226579 |
|       BOND=    52.9057743       CDIH=    79.5689049      HBDA=     0.5118959 |
|       IMPR=    76.9395335        VDW=     0.0000000   eefxpot= -2943.1373669 |
|      hbond=     2.6649492        noe=   448.1108970       tDB=  4534.2965532 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    440 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2533.6035854       grad=     0.2575320      ANGL=   282.1931422 |
|       BOND=    52.9311724       CDIH=    79.5176905      HBDA=     0.5192530 |
|       IMPR=    76.9244318        VDW=     0.0000000   eefxpot= -2943.3172417 |
|      hbond=     2.6364925        noe=   447.7473877       tDB=  4534.4512570 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    450 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2533.3086812       grad=     0.2338311      ANGL=   282.0838162 |
|       BOND=    52.7770787       CDIH=    79.4996488      HBDA=     0.5329072 |
|       IMPR=    76.7989921        VDW=     0.0000000   eefxpot= -2943.1032504 |
|      hbond=     2.6153414        noe=   447.7146001       tDB=  4534.3895472 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    460 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2533.0663080       grad=     0.2346447      ANGL=   282.0366243 |
|       BOND=    52.7676923       CDIH=    79.2348687      HBDA=     0.5398369 |
|       IMPR=    76.7817940        VDW=     0.0000000   eefxpot= -2942.8661450 |
|      hbond=     2.5664277        noe=   447.8244470       tDB=  4534.1807620 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    470 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2532.7757234       grad=     0.2894344      ANGL=   281.3652555 |
|       BOND=    52.5445975       CDIH=    79.1464119      HBDA=     0.5359886 |
|       IMPR=    77.0447073        VDW=     0.0000000   eefxpot= -2942.6298494 |
|      hbond=     2.4828422        noe=   448.2818739       tDB=  4534.0038959 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    480 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2532.4753979       grad=     0.2671008      ANGL=   280.8994495 |
|       BOND=    52.5737414       CDIH=    79.2781425      HBDA=     0.5338309 |
|       IMPR=    77.0937653        VDW=     0.0000000   eefxpot= -2942.7984130 |
|      hbond=     2.4571073        noe=   448.5126856       tDB=  4533.9250885 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    490 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2532.1941927       grad=     0.2403720      ANGL=   281.1057724 |
|       BOND=    52.6400763       CDIH=    79.3956479      HBDA=     0.5277643 |
|       IMPR=    76.9732612        VDW=     0.0000000   eefxpot= -2943.4388788 |
|      hbond=     2.4438181        noe=   448.8054772       tDB=  4533.7412541 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    500 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2531.9654975       grad=     0.2330200      ANGL=   281.4862861 |
|       BOND=    52.6714043       CDIH=    79.6236904      HBDA=     0.5157233 |
|       IMPR=    76.8786403        VDW=     0.0000000   eefxpot= -2944.4761757 |
|      hbond=     2.4282475        noe=   449.2686663       tDB=  4533.5690148 |
*------------------------------------------------------------------------------*
ponderosax.py(304):     pass
StructureLoop: calculating structure 1
ponderosax.py(244):     from monteCarlo import randomizeTorsions
ponderosax.py(245):     randomizeTorsions(dyn)
ponderosax.py(246):     protocol.fixupCovalentGeom(maxIters=100,useVDW=1)
ponderosax.py(250):     if os.path.exists("aco.tbl"):
ponderosax.py(251):         from torsionTools import setTorsionsFromTable
ponderosax.py(252):         setTorsionsFromTable("aco.tbl")
ponderosax.py(255):     from simulationTools import InitialParams
ponderosax.py(256):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(257):     InitialParams( highTempParams )
[stdin](1): execfile('./ponderosax.py')
__main__(2): ??
__main__(3): ??
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(260):     protocol.initMinimize(dyn,potList=potList,
ponderosax.py(261):                           numSteps=50,printInterval=25)
ponderosax.py(262):     dyn.run()
*-- POWELL ------ step=      0 --- stepsize=   0.00573 --- energy evals=    2 -*
|   E(poten)= 10398.2863632       grad=    28.7170519      ANGL=    13.2465144 |
|       BOND=     0.1081352       CDIH=  1753.2105916      HBDA=     0.0015732 |
|       IMPR=     0.0916147        VDW=  1478.7704846   eefxpot=     0.0000000 |
|      hbond=     1.6893714        noe=  7145.6898001       tDB=     5.4782780 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     25 --- stepsize=   0.00573 --- energy evals=   72 -*
|   E(poten)=  3087.2691455       grad=     8.8767387      ANGL=    15.9957154 |
|       BOND=     1.3340868       CDIH=   115.8150649      HBDA=     3.3451556 |
|       IMPR=    51.3155434        VDW=  1197.2933148   eefxpot=     0.0000000 |
|      hbond=     1.7975095        noe=  1694.8152951       tDB=     5.5574600 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.00573 --- energy evals=   53 -*
|   E(poten)=  2099.7338125       grad=     4.6617828      ANGL=    13.8920852 |
|       BOND=     1.0692085       CDIH=    28.2150321      HBDA=     2.8734242 |
|       IMPR=   118.8003475        VDW=  1195.8589202   eefxpot=     0.0000000 |
|      hbond=     0.6919658        noe=   732.7267222       tDB=     5.6061068 |
*------------------------------------------------------------------------------*
ponderosax.py(265):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(266):                           initVelocities=1,finalTime=1000,numSteps=10000,printInterval=2000)
ponderosax.py(267):     dyn.setETolerance(init_t/100) # used to det. stepsize. default: temp/1000
ponderosax.py(268):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      4731.146 E(kin)=      2631.412 temperature=   3832.668 |
|   E(poten)=  2099.7338125       grad=     4.6617828      ANGL=    13.8920852 |
|       BOND=     1.0692085       CDIH=    28.2150321      HBDA=     2.8734242 |
|       IMPR=   118.8003475        VDW=  1195.8589202   eefxpot=     0.0000000 |
|      hbond=     0.6919658        noe=   732.7267222       tDB=     5.6061068 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   2000 ---- time=    19.786 ---- delta_t= 0.0074888 --*
| E(kin)+E(poten)=      4525.954 E(kin)=      2379.530 temperature=   3465.800 |
|   E(poten)=  2146.4235311       grad=    11.9255566      ANGL=    63.9165683 |
|       BOND=    22.5577830       CDIH=   111.5981826      HBDA=     1.8437483 |
|       IMPR=   247.6895951        VDW=  1075.3138163   eefxpot=     0.0000000 |
|      hbond=    14.4015590        noe=   603.5273522       tDB=     5.5749263 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   4000 ---- time=    36.819 ---- delta_t= 0.0091851 --*
| E(kin)+E(poten)=      4183.886 E(kin)=      2406.410 temperature=   3504.951 |
|   E(poten)=  1777.4762020       grad=     9.2576312      ANGL=    43.4451324 |
|       BOND=     0.7498605       CDIH=    85.4907266      HBDA=     2.5209509 |
|       IMPR=   234.2782565        VDW=   803.8274462   eefxpot=     0.0000000 |
|      hbond=     4.8396051        noe=   596.6975719       tDB=     5.6266520 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   6000 ---- time=    53.871 ---- delta_t= 0.0082835 --*
| E(kin)+E(poten)=      4234.690 E(kin)=      2425.714 temperature=   3533.068 |
|   E(poten)=  1808.9757170       grad=     7.7121413      ANGL=    23.0854344 |
|       BOND=     3.6704343       CDIH=    73.5208885      HBDA=     2.0452213 |
|       IMPR=   181.9661367        VDW=   889.8148057   eefxpot=     0.0000000 |
|      hbond=     3.6721216        noe=   625.5557368       tDB=     5.6449376 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   8000 ---- time=    71.468 ---- delta_t= 0.0077613 --*
| E(kin)+E(poten)=      4299.914 E(kin)=      2411.607 temperature=   3512.520 |
|   E(poten)=  1888.3069312       grad=     6.0043302      ANGL=    26.7158356 |
|       BOND=     0.2180552       CDIH=    35.5753471      HBDA=     2.5866661 |
|       IMPR=   139.0058383        VDW=   919.8286329   eefxpot=     0.0000000 |
|      hbond=     1.9555956        noe=   756.7999940       tDB=     5.6209664 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=  10000 ---- time=    88.925 ---- delta_t= 0.0083935 --*
| E(kin)+E(poten)=      4116.454 E(kin)=      2397.402 temperature=   3491.831 |
|   E(poten)=  1719.0516919       grad=     7.9325028      ANGL=    48.8710459 |
|       BOND=     2.2795759       CDIH=    38.9932540      HBDA=     1.7393012 |
|       IMPR=   136.3860928        VDW=   786.7234607   eefxpot=     0.0000000 |
|      hbond=    10.0093237        noe=   688.3950806       tDB=     5.6545570 |
*------------------------------------------------------------------------------*
ponderosax.py(271):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(272):                           finalTime=40,numSteps=400,printInterval=200)
ponderosax.py(273):     protocol.initNBond()
ponderosax.py(274):     dyn.setETolerance( init_t/100 )
ponderosax.py(275):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=    117061.592 E(kin)=      2397.402 temperature=   3491.831 |
|   E(poten)=114664.1896101       grad=   141.5093239      ANGL=    48.8710459 |
|       BOND=     2.2795759       CDIH=    38.9932540      HBDA=     1.7393012 |
|       IMPR=   136.3860928        VDW=113731.8613789   eefxpot=     0.0000000 |
|      hbond=    10.0093237        noe=   688.3950806       tDB=     5.6545570 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    200 ---- time=   0.75051 ---- delta_t= 0.0091033 --*
| E(kin)+E(poten)=     12058.582 E(kin)=      2589.317 temperature=   3771.356 |
|   E(poten)=  9469.2652529       grad=    39.3124850      ANGL=    24.4099541 |
|       BOND=     7.2457866       CDIH=   376.6640237      HBDA=     0.0000000 |
|       IMPR=   874.5323067        VDW=  6801.3096031   eefxpot=     0.0000000 |
|      hbond=    68.3904071        noe=  1311.4170759       tDB=     5.2960959 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    400 ---- time=    2.8453 ---- delta_t= 0.0084781 --*
| E(kin)+E(poten)=     10500.376 E(kin)=      2395.112 temperature=   3488.495 |
|   E(poten)=  8105.2648249       grad=    35.0808401      ANGL=    22.1775660 |
|       BOND=     3.7950192       CDIH=   231.9563925      HBDA=     0.4282877 |
|       IMPR=   723.1423495        VDW=  5254.0280611   eefxpot=     0.0000000 |
|      hbond=    22.3561563        noe=  1842.1018028       tDB=     5.2791899 |
*------------------------------------------------------------------------------*
ponderosax.py(278):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(281):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,initVelocities=1,
ponderosax.py(282):                           finalTime=30,numSteps=30000,printInterval=2000)
ponderosax.py(283):     dyn.setETolerance( init_t/100 )
ponderosax.py(284):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      4792.345 E(kin)=      2234.160 temperature=   3254.068 |
|   E(poten)=  2558.1847762       grad=    14.3589147      ANGL=    22.1775660 |
|       BOND=     3.7950192       CDIH=   231.9563925      HBDA=     0.4282877 |
|       IMPR=   723.1423495        VDW=     0.0000000   eefxpot=  -293.0519876 |
|      hbond=    22.3561563        noe=  1842.1018028       tDB=     5.2791899 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   2000 ---- time=    19.443 ---- delta_t=  0.011026 --*
| E(kin)+E(poten)=      3789.041 E(kin)=      2429.340 temperature=   3538.349 |
|   E(poten)=  1359.7003388       grad=    10.7919491      ANGL=    32.2548981 |
|       BOND=     6.9229713       CDIH=   104.8313585      HBDA=     0.9697797 |
|       IMPR=   318.6123466        VDW=     0.0000000   eefxpot=   -60.5297248 |
|      hbond=     0.6931758        noe=   950.4939684       tDB=     5.4515653 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   3156 ---- time=    30.002 ---- delta_t=  0.010025 --*
| E(kin)+E(poten)=      4459.385 E(kin)=      2451.679 temperature=   3570.886 |
|   E(poten)=  2007.7053873       grad=    12.6243393      ANGL=    34.0809895 |
|       BOND=     9.1720311       CDIH=   158.3578166      HBDA=     1.1921215 |
|       IMPR=   388.8728947        VDW=     0.0000000   eefxpot=     4.8144721 |
|      hbond=     7.7471458        noe=  1397.9768032       tDB=     5.4911128 |
*------------------------------------------------------------------------------*
ponderosax.py(287):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(290):     protocol.initDynamics(dyn,potList=potList,
ponderosax.py(291):                           finalTime=0.4,numSteps=200,printInterval=200)
ponderosax.py(294):     cool.run()
AnnealLoop: current temperature: 3500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      4459.385 E(kin)=      2451.679 temperature=   3570.886 |
|   E(poten)=  2007.7053873       grad=    12.6243393      ANGL=    34.0809895 |
|       BOND=     9.1720311       CDIH=   158.3578166      HBDA=     1.1921215 |
|       IMPR=   388.8728947        VDW=     0.0000000   eefxpot=     4.8144721 |
|      hbond=     7.7471458        noe=  1397.9768032       tDB=     5.4911128 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    113 ---- time=   0.40175 ---- delta_t= 0.0047581 --*
| E(kin)+E(poten)=      4493.360 E(kin)=      2391.221 temperature=   3482.828 |
|   E(poten)=  2102.1390462       grad=    14.3841407      ANGL=    61.8385684 |
|       BOND=     5.3043430       CDIH=   154.4310902      HBDA=     0.6686039 |
|       IMPR=   389.3585559        VDW=     0.0000000   eefxpot=    74.5901270 |
|      hbond=    10.2666663        noe=  1400.2496768       tDB=     5.4314147 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0047581 --*
| E(kin)+E(poten)=      4511.266 E(kin)=      2391.221 temperature=   3482.828 |
|   E(poten)=  2120.0455632       grad=    14.4354627      ANGL=    62.0427285 |
|       BOND=     5.3043430       CDIH=   154.4310902      HBDA=     0.6686039 |
|       IMPR=   392.5968510        VDW=     0.0000000   eefxpot=    75.2104931 |
|      hbond=    10.2666663        noe=  1413.9567209       tDB=     5.5680664 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40209 ---- delta_t= 0.0057446 --*
| E(kin)+E(poten)=      4518.217 E(kin)=      2399.310 temperature=   3494.610 |
|   E(poten)=  2118.9072155       grad=    13.0197511      ANGL=    32.9350394 |
|       BOND=    14.3111465       CDIH=   131.4309347      HBDA=     8.5097513 |
|       IMPR=   413.1199103        VDW=     0.0000000   eefxpot=    88.9847176 |
|      hbond=    16.6829632        noe=  1407.4006293       tDB=     5.5321230 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057446 --*
| E(kin)+E(poten)=      4536.418 E(kin)=      2399.310 temperature=   3494.610 |
|   E(poten)=  2137.1076391       grad=    13.0622516      ANGL=    33.0437696 |
|       BOND=    14.3111465       CDIH=   131.4309347      HBDA=     8.5097513 |
|       IMPR=   416.5557580        VDW=     0.0000000   eefxpot=    89.7247883 |
|      hbond=    16.6829632        noe=  1421.1772218       tDB=     5.6713057 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     83 ---- time=    0.4009 ---- delta_t= 0.0043342 --*
| E(kin)+E(poten)=      4574.621 E(kin)=      2374.683 temperature=   3458.741 |
|   E(poten)=  2199.9372233       grad=    12.7407946      ANGL=    51.0979112 |
|       BOND=     1.1283558       CDIH=   144.7242536      HBDA=     5.1322388 |
|       IMPR=   485.3748654        VDW=     0.0000000   eefxpot=    81.4981405 |
|      hbond=    15.4587911        noe=  1409.7423406       tDB=     5.7803265 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0043342 --*
| E(kin)+E(poten)=      4593.449 E(kin)=      2374.683 temperature=   3458.741 |
|   E(poten)=  2218.7659292       grad=    12.7876550      ANGL=    51.2666066 |
|       BOND=     1.1283558       CDIH=   144.7242536      HBDA=     5.1322388 |
|       IMPR=   489.4117669        VDW=     0.0000000   eefxpot=    82.1759671 |
|      hbond=    15.4587911        noe=  1423.5421924       tDB=     5.9257571 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     86 ---- time=   0.40453 ---- delta_t= 0.0057811 --*
| E(kin)+E(poten)=      4519.445 E(kin)=      2390.734 temperature=   3482.119 |
|   E(poten)=  2128.7111277       grad=    12.9574415      ANGL=    49.8666696 |
|       BOND=    11.4232910       CDIH=   132.4733221      HBDA=     2.2802360 |
|       IMPR=   409.6656619        VDW=     0.0000000   eefxpot=    78.2829595 |
|      hbond=    12.9515217        noe=  1425.8341482       tDB=     5.9333177 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057811 --*
| E(kin)+E(poten)=      4537.775 E(kin)=      2390.734 temperature=   3482.119 |
|   E(poten)=  2147.0407500       grad=    13.0014738      ANGL=    50.0313016 |
|       BOND=    11.4232910       CDIH=   132.4733221      HBDA=     2.2802360 |
|       IMPR=   413.0731519        VDW=     0.0000000   eefxpot=    78.9340963 |
|      hbond=    12.9515217        noe=  1439.7912332       tDB=     6.0825961 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40078 ---- delta_t= 0.0056305 --*
| E(kin)+E(poten)=      4599.426 E(kin)=      2376.247 temperature=   3461.018 |
|   E(poten)=  2223.1790353       grad=    13.9089995      ANGL=    39.4861749 |
|       BOND=     7.9642998       CDIH=   154.9621597      HBDA=     1.2876243 |
|       IMPR=   443.7658099        VDW=     0.0000000   eefxpot=   110.5695774 |
|      hbond=    14.7278704        noe=  1444.3265389       tDB=     6.0889801 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056305 --*
| E(kin)+E(poten)=      4618.457 E(kin)=      2376.247 temperature=   3461.018 |
|   E(poten)=  2242.2107882       grad=    13.9558000      ANGL=    39.6165360 |
|       BOND=     7.9642998       CDIH=   154.9621597      HBDA=     1.2876243 |
|       IMPR=   447.4565387        VDW=     0.0000000   eefxpot=   111.4891667 |
|      hbond=    14.7278704        noe=  1458.4644178       tDB=     6.2421749 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40048 ---- delta_t= 0.0057037 --*
| E(kin)+E(poten)=      4716.420 E(kin)=      2374.522 temperature=   3458.506 |
|   E(poten)=  2341.8983157       grad=    14.7280240      ANGL=    62.2285280 |
|       BOND=     1.8015780       CDIH=   174.0702861      HBDA=     7.9183235 |
|       IMPR=   516.7117264        VDW=     0.0000000   eefxpot=    85.0079141 |
|      hbond=    19.5799215        noe=  1468.3789695       tDB=     6.2010687 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057037 --*
| E(kin)+E(poten)=      4736.160 E(kin)=      2374.522 temperature=   3458.506 |
|   E(poten)=  2361.6383247       grad=    14.7849263      ANGL=    62.4339841 |
|       BOND=     1.8015780       CDIH=   174.0702861      HBDA=     7.9183235 |
|       IMPR=   521.0093826        VDW=     0.0000000   eefxpot=    85.7149520 |
|      hbond=    19.5799215        noe=  1482.7528142       tDB=     6.3570828 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40125 ---- delta_t= 0.0056935 --*
| E(kin)+E(poten)=      4680.872 E(kin)=      2376.101 temperature=   3460.806 |
|   E(poten)=  2304.7709929       grad=    14.2131745      ANGL=    33.2085655 |
|       BOND=     4.8140849       CDIH=   195.9196857      HBDA=     0.0270050 |
|       IMPR=   486.3859708        VDW=     0.0000000   eefxpot=    79.3992498 |
|      hbond=     6.6051511        noe=  1492.0735087       tDB=     6.3377714 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056935 --*
| E(kin)+E(poten)=      4700.452 E(kin)=      2376.101 temperature=   3460.806 |
|   E(poten)=  2324.3509394       grad=    14.2656534      ANGL=    33.3181974 |
|       BOND=     4.8140849       CDIH=   195.9196857      HBDA=     0.0270050 |
|       IMPR=   490.4308875        VDW=     0.0000000   eefxpot=    80.0595553 |
|      hbond=     6.6051511        noe=  1506.6791487       tDB=     6.4972237 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40048 ---- delta_t= 0.0060923 --*
| E(kin)+E(poten)=      4635.579 E(kin)=      2337.746 temperature=   3404.942 |
|   E(poten)=  2297.8330287       grad=    13.9475075      ANGL=    57.6553563 |
|       BOND=     8.0950193       CDIH=   190.7203531      HBDA=     0.5231765 |
|       IMPR=   433.9632258        VDW=     0.0000000   eefxpot=    42.3861462 |
|      hbond=     3.9745603        noe=  1553.9918850       tDB=     6.5233062 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060923 --*
| E(kin)+E(poten)=      4655.107 E(kin)=      2337.746 temperature=   3404.942 |
|   E(poten)=  2317.3611597       grad=    13.9913796      ANGL=    57.8457022 |
|       BOND=     8.0950193       CDIH=   190.7203531      HBDA=     0.5231765 |
|       IMPR=   437.5727198        VDW=     0.0000000   eefxpot=    42.7386935 |
|      hbond=     3.9745603        noe=  1569.2035046       tDB=     6.6874305 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=    0.4042 ---- delta_t= 0.0061147 --*
| E(kin)+E(poten)=      4603.219 E(kin)=      2344.737 temperature=   3415.124 |
|   E(poten)=  2258.4819265       grad=    12.9884267      ANGL=    23.1770811 |
|       BOND=     1.6213055       CDIH=   177.4903323      HBDA=     1.8240897 |
|       IMPR=   453.5426768        VDW=     0.0000000   eefxpot=    38.7968111 |
|      hbond=    16.2545035        noe=  1539.0434213       tDB=     6.7317052 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061147 --*
| E(kin)+E(poten)=      4622.625 E(kin)=      2344.737 temperature=   3415.124 |
|   E(poten)=  2277.8878834       grad=    13.0286242      ANGL=    23.2536011 |
|       BOND=     1.6213055       CDIH=   177.4903323      HBDA=     1.8240897 |
|       IMPR=   457.3148912        VDW=     0.0000000   eefxpot=    39.1194928 |
|      hbond=    16.2545035        noe=  1554.1085989       tDB=     6.9010685 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40353 ---- delta_t= 0.0054794 --*
| E(kin)+E(poten)=      4609.793 E(kin)=      2311.413 temperature=   3366.588 |
|   E(poten)=  2298.3795455       grad=    15.0857742      ANGL=    52.7660598 |
|       BOND=     0.7802820       CDIH=   203.1118436      HBDA=     1.1208104 |
|       IMPR=   386.1779165        VDW=     0.0000000   eefxpot=   158.1228796 |
|      hbond=    10.7935589        noe=  1478.6479259       tDB=     6.8582688 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054794 --*
| E(kin)+E(poten)=      4629.141 E(kin)=      2311.413 temperature=   3366.588 |
|   E(poten)=  2317.7279570       grad=    15.1378165      ANGL=    52.9402591 |
|       BOND=     0.7802820       CDIH=   203.1118436      HBDA=     1.1208104 |
|       IMPR=   389.3898738        VDW=     0.0000000   eefxpot=   159.4380349 |
|      hbond=    10.7935589        noe=  1493.1224763       tDB=     7.0308181 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40303 ---- delta_t= 0.0057676 --*
| E(kin)+E(poten)=      4509.373 E(kin)=      2297.511 temperature=   3346.338 |
|   E(poten)=  2211.8622712       grad=    14.1760335      ANGL=    28.4565141 |
|       BOND=     8.7600029       CDIH=   168.6765248      HBDA=     0.6809157 |
|       IMPR=   441.0365837        VDW=     0.0000000   eefxpot=    98.7831709 |
|      hbond=     0.4836064        noe=  1457.9038679       tDB=     7.0810848 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057676 --*
| E(kin)+E(poten)=      4528.405 E(kin)=      2297.511 temperature=   3346.338 |
|   E(poten)=  2230.8946440       grad=    14.2178206      ANGL=    28.5504666 |
|       BOND=     8.7600029       CDIH=   168.6765248      HBDA=     0.6809157 |
|       IMPR=   444.7046013        VDW=     0.0000000   eefxpot=    99.6047318 |
|      hbond=     0.4836064        noe=  1472.1745527       tDB=     7.2592420 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40331 ---- delta_t= 0.0074489 --*
| E(kin)+E(poten)=      4644.857 E(kin)=      2267.592 temperature=   3302.761 |
|   E(poten)=  2377.2652837       grad=    15.0488181      ANGL=    47.5565254 |
|       BOND=    19.3290838       CDIH=   198.9885535      HBDA=     7.5048775 |
|       IMPR=   396.9438786        VDW=     0.0000000   eefxpot=   220.1817368 |
|      hbond=     7.5848782        noe=  1471.9566676       tDB=     7.2190823 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074489 --*
| E(kin)+E(poten)=      4664.737 E(kin)=      2267.592 temperature=   3302.761 |
|   E(poten)=  2397.1450932       grad=    15.0988806      ANGL=    47.7135266 |
|       BOND=    19.3290838       CDIH=   198.9885535      HBDA=     7.5048775 |
|       IMPR=   400.2451339        VDW=     0.0000000   eefxpot=   222.0129179 |
|      hbond=     7.5848782        noe=  1486.3654134       tDB=     7.4007084 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40005 ---- delta_t= 0.0078454 --*
| E(kin)+E(poten)=      4648.553 E(kin)=      2332.716 temperature=   3397.615 |
|   E(poten)=  2315.8366615       grad=    14.5385298      ANGL=    33.1716602 |
|       BOND=     0.8876163       CDIH=   190.0237237      HBDA=     1.9721369 |
|       IMPR=   460.4931937        VDW=     0.0000000   eefxpot=   166.4926902 |
|      hbond=    11.0890217        noe=  1444.3260056       tDB=     7.3806131 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078454 --*
| E(kin)+E(poten)=      4668.201 E(kin)=      2332.716 temperature=   3397.615 |
|   E(poten)=  2335.4850732       grad=    14.5979435      ANGL=    33.2811701 |
|       BOND=     0.8876163       CDIH=   190.0237237      HBDA=     1.9721369 |
|       IMPR=   464.3234832        VDW=     0.0000000   eefxpot=   167.8775428 |
|      hbond=    11.0890217        noe=  1458.4640749       tDB=     7.5663035 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40466 ---- delta_t= 0.0073728 --*
| E(kin)+E(poten)=      4478.887 E(kin)=      2247.373 temperature=   3273.312 |
|   E(poten)=  2231.5146547       grad=    14.9594567      ANGL=    39.3499033 |
|       BOND=    24.8616379       CDIH=   156.8709607      HBDA=     8.7653936 |
|       IMPR=   448.9977232        VDW=     0.0000000   eefxpot=   129.4556185 |
|      hbond=     7.5164906        noe=  1408.1403007       tDB=     7.5566262 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073728 --*
| E(kin)+E(poten)=      4497.802 E(kin)=      2247.373 temperature=   3273.312 |
|   E(poten)=  2250.4296424       grad=    15.0113714      ANGL=    39.4798156 |
|       BOND=    24.8616379       CDIH=   156.8709607      HBDA=     8.7653936 |
|       IMPR=   452.7318250        VDW=     0.0000000   eefxpot=   130.5322397 |
|      hbond=     7.5164906        noe=  1421.9245311       tDB=     7.7467483 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40368 ---- delta_t= 0.0056371 --*
| E(kin)+E(poten)=      4484.479 E(kin)=      2290.616 temperature=   3336.296 |
|   E(poten)=  2193.8637764       grad=    13.1215112      ANGL=    24.6721337 |
|       BOND=     5.3517978       CDIH=   152.5362423      HBDA=     7.4264698 |
|       IMPR=   467.0788134        VDW=     0.0000000   eefxpot=    93.9108082 |
|      hbond=     3.7591045        noe=  1431.4325618       tDB=     7.6958450 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056371 --*
| E(kin)+E(poten)=      4503.432 E(kin)=      2290.616 temperature=   3336.296 |
|   E(poten)=  2212.8167371       grad=    13.1738099      ANGL=    24.7535908 |
|       BOND=     5.3517978       CDIH=   152.5362423      HBDA=     7.4264698 |
|       IMPR=   470.9636916        VDW=     0.0000000   eefxpot=    94.6919013 |
|      hbond=     3.7591045        noe=  1445.4444741       tDB=     7.8894650 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40448 ---- delta_t= 0.0080425 --*
| E(kin)+E(poten)=      4563.907 E(kin)=      2290.654 temperature=   3336.351 |
|   E(poten)=  2273.2532380       grad=    14.2022931      ANGL=    49.9925969 |
|       BOND=     8.9926870       CDIH=   154.8950845      HBDA=     5.7649760 |
|       IMPR=   547.5750240        VDW=     0.0000000   eefxpot=    59.9630139 |
|      hbond=     9.9718747        noe=  1428.1790215       tDB=     7.9189596 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0080425 --*
| E(kin)+E(poten)=      4583.304 E(kin)=      2290.654 temperature=   3336.351 |
|   E(poten)=  2292.6505739       grad=    14.2532865      ANGL=    50.1576437 |
|       BOND=     8.9926870       CDIH=   154.8950845      HBDA=     5.7649760 |
|       IMPR=   552.1290897        VDW=     0.0000000   eefxpot=    60.4617136 |
|      hbond=     9.9718747        noe=  1442.1593081       tDB=     8.1181966 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40297 ---- delta_t=  0.006546 --*
| E(kin)+E(poten)=      4540.816 E(kin)=      2286.339 temperature=   3330.067 |
|   E(poten)=  2254.4764853       grad=    13.7083241      ANGL=    32.8936755 |
|       BOND=     7.9847143       CDIH=   150.7212158      HBDA=    13.6320392 |
|       IMPR=   515.2952359        VDW=     0.0000000   eefxpot=   158.6979108 |
|      hbond=    11.0025459        noe=  1356.1399947       tDB=     8.1091535 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006546 --*
| E(kin)+E(poten)=      4560.009 E(kin)=      2286.339 temperature=   3330.067 |
|   E(poten)=  2273.6696056       grad=    13.7653257      ANGL=    33.0022730 |
|       BOND=     7.9847143       CDIH=   150.7212158      HBDA=    13.6320392 |
|       IMPR=   519.5811447        VDW=     0.0000000   eefxpot=   160.0178624 |
|      hbond=    11.0025459        noe=  1369.4146370       tDB=     8.3131734 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40553 ---- delta_t= 0.0086611 --*
| E(kin)+E(poten)=      4476.381 E(kin)=      2229.455 temperature=   3247.215 |
|   E(poten)=  2246.9259437       grad=    15.4579651      ANGL=    26.1690718 |
|       BOND=     5.8734115       CDIH=   204.6396215      HBDA=     8.2944643 |
|       IMPR=   482.6683647        VDW=     0.0000000   eefxpot=    93.5881572 |
|      hbond=    20.9082803        noe=  1396.6192814       tDB=     8.1652911 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0086611 --*
| E(kin)+E(poten)=      4495.137 E(kin)=      2229.455 temperature=   3247.215 |
|   E(poten)=  2265.6817270       grad=    15.5094443      ANGL=    26.2554685 |
|       BOND=     5.8734115       CDIH=   204.6396215      HBDA=     8.2944643 |
|       IMPR=   486.6824916        VDW=     0.0000000   eefxpot=    94.3664861 |
|      hbond=    20.9082803        noe=  1410.2907773       tDB=     8.3707260 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     55 ---- time=   0.40114 ---- delta_t= 0.0084259 --*
| E(kin)+E(poten)=      4410.590 E(kin)=      2240.015 temperature=   3262.595 |
|   E(poten)=  2170.5747281       grad=    13.4229001      ANGL=    60.6133460 |
|       BOND=     4.3341000       CDIH=   151.7533639      HBDA=     5.9657899 |
|       IMPR=   441.8814841        VDW=     0.0000000   eefxpot=   106.7078667 |
|      hbond=    16.6053826        noe=  1374.1232212       tDB=     8.5901737 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0084259 --*
| E(kin)+E(poten)=      4429.020 E(kin)=      2240.015 temperature=   3262.595 |
|   E(poten)=  2189.0051600       grad=    13.4781254      ANGL=    60.8134581 |
|       BOND=     4.3341000       CDIH=   151.7533639      HBDA=     5.9657899 |
|       IMPR=   445.5569301        VDW=     0.0000000   eefxpot=   107.5954327 |
|      hbond=    16.6053826        noe=  1387.5744083       tDB=     8.8062944 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     52 ---- time=   0.40325 ---- delta_t= 0.0094265 --*
| E(kin)+E(poten)=      4381.710 E(kin)=      2266.591 temperature=   3301.304 |
|   E(poten)=  2115.1188812       grad=    12.1440644      ANGL=    30.3639328 |
|       BOND=     4.2539729       CDIH=   153.5388821      HBDA=     4.9417742 |
|       IMPR=   433.6760026        VDW=     0.0000000   eefxpot=    51.7636744 |
|      hbond=    18.0682639        noe=  1409.6912878       tDB=     8.8210905 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0094265 --*
| E(kin)+E(poten)=      4399.869 E(kin)=      2266.591 temperature=   3301.304 |
|   E(poten)=  2133.2774062       grad=    12.1874012      ANGL=    30.4641760 |
|       BOND=     4.2539729       CDIH=   153.5388821      HBDA=     4.9417742 |
|       IMPR=   437.2827131        VDW=     0.0000000   eefxpot=    52.1941723 |
|      hbond=    18.0682639        noe=  1423.4904279       tDB=     9.0430237 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     56 ---- time=   0.40255 ---- delta_t= 0.0076996 --*
| E(kin)+E(poten)=      4365.134 E(kin)=      2230.034 temperature=   3248.058 |
|   E(poten)=  2135.1005775       grad=    13.4816304      ANGL=    28.6438641 |
|       BOND=     9.3210745       CDIH=   177.1182699      HBDA=     1.0381613 |
|       IMPR=   375.5379120        VDW=     0.0000000   eefxpot=   107.9679535 |
|      hbond=     1.3729717        noe=  1425.1251279       tDB=     8.9752425 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076996 --*
| E(kin)+E(poten)=      4383.426 E(kin)=      2230.034 temperature=   3248.058 |
|   E(poten)=  2153.3923766       grad=    13.5218355      ANGL=    28.7384327 |
|       BOND=     9.3210745       CDIH=   177.1182699      HBDA=     1.0381613 |
|       IMPR=   378.6614441        VDW=     0.0000000   eefxpot=   108.8659757 |
|      hbond=     1.3729717        noe=  1439.0749922       tDB=     9.2010545 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     55 ---- time=   0.40031 ---- delta_t=  0.007919 --*
| E(kin)+E(poten)=      4471.117 E(kin)=      2243.051 temperature=   3267.017 |
|   E(poten)=  2228.0658782       grad=    14.3239335      ANGL=    40.8271932 |
|       BOND=    25.9750709       CDIH=   135.0491628      HBDA=     2.3349932 |
|       IMPR=   479.0688973        VDW=     0.0000000   eefxpot=    87.3585481 |
|      hbond=     4.9601404        noe=  1443.2151026       tDB=     9.2767697 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007919 --*
| E(kin)+E(poten)=      4490.323 E(kin)=      2243.051 temperature=   3267.017 |
|   E(poten)=  2247.2726224       grad=    14.3740910      ANGL=    40.9619800 |
|       BOND=    25.9750709       CDIH=   135.0491628      HBDA=     2.3349932 |
|       IMPR=   483.0532877        VDW=     0.0000000   eefxpot=    88.0851045 |
|      hbond=     4.9601404        noe=  1457.3427178       tDB=     9.5101653 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40368 ---- delta_t=  0.006998 --*
| E(kin)+E(poten)=      4344.914 E(kin)=      2187.601 temperature=   3186.254 |
|   E(poten)=  2157.3132705       grad=    13.5156612      ANGL=    45.7424226 |
|       BOND=    18.4289752       CDIH=   119.8168741      HBDA=     0.0000000 |
|       IMPR=   453.7570912        VDW=     0.0000000   eefxpot=    72.9263165 |
|      hbond=    13.7114067        noe=  1423.4664258       tDB=     9.4637584 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006998 --*
| E(kin)+E(poten)=      4363.617 E(kin)=      2187.601 temperature=   3186.254 |
|   E(poten)=  2176.0162842       grad=    13.5642962      ANGL=    45.8934394 |
|       BOND=    18.4289752       CDIH=   119.8168741      HBDA=     0.0000000 |
|       IMPR=   457.5308463        VDW=     0.0000000   eefxpot=    73.5328217 |
|      hbond=    13.7114067        noe=  1437.4000601       tDB=     9.7018606 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40199 ---- delta_t= 0.0070742 --*
| E(kin)+E(poten)=      4404.053 E(kin)=      2182.738 temperature=   3179.172 |
|   E(poten)=  2221.3140457       grad=    14.4638198      ANGL=    54.6360512 |
|       BOND=    16.8201649       CDIH=   185.6841478      HBDA=     0.3887658 |
|       IMPR=   422.9909804        VDW=     0.0000000   eefxpot=    57.7357815 |
|      hbond=    34.4779234        noe=  1438.8996423       tDB=     9.6805884 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070742 --*
| E(kin)+E(poten)=      4422.561 E(kin)=      2182.738 temperature=   3179.172 |
|   E(poten)=  2239.8220428       grad=    14.5079266      ANGL=    54.8164316 |
|       BOND=    16.8201649       CDIH=   185.6841478      HBDA=     0.3887658 |
|       IMPR=   426.5092158        VDW=     0.0000000   eefxpot=    58.2159999 |
|      hbond=    34.4779234        noe=  1452.9852476       tDB=     9.9241460 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40281 ---- delta_t= 0.0063317 --*
| E(kin)+E(poten)=      4439.429 E(kin)=      2194.277 temperature=   3195.978 |
|   E(poten)=  2245.1521777       grad=    15.1665893      ANGL=    36.7672229 |
|       BOND=     1.9293414       CDIH=   237.5300344      HBDA=     5.2267096 |
|       IMPR=   455.1854729        VDW=     0.0000000   eefxpot=    78.9596971 |
|      hbond=     2.8861623        noe=  1416.7018348       tDB=     9.9657023 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063317 --*
| E(kin)+E(poten)=      4458.111 E(kin)=      2194.277 temperature=   3195.978 |
|   E(poten)=  2263.8340495       grad=    15.2160199      ANGL=    36.8886007 |
|       BOND=     1.9293414       CDIH=   237.5300344      HBDA=     5.2267096 |
|       IMPR=   458.9712257        VDW=     0.0000000   eefxpot=    79.6164006 |
|      hbond=     2.8861623        noe=  1430.5691415       tDB=    10.2164333 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40012 ---- delta_t= 0.0068689 --*
| E(kin)+E(poten)=      4354.639 E(kin)=      2189.625 temperature=   3189.203 |
|   E(poten)=  2165.0140661       grad=    13.1405448      ANGL=    57.3577618 |
|       BOND=     3.1512184       CDIH=   136.1340580      HBDA=     0.5449106 |
|       IMPR=   471.8925238        VDW=     0.0000000   eefxpot=    25.0478748 |
|      hbond=    10.4182621        noe=  1450.1958976       tDB=    10.2715589 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068689 --*
| E(kin)+E(poten)=      4373.416 E(kin)=      2189.625 temperature=   3189.203 |
|   E(poten)=  2183.7908039       grad=    13.1916903      ANGL=    57.5471250 |
|       BOND=     3.1512184       CDIH=   136.1340580      HBDA=     0.5449106 |
|       IMPR=   475.8174647        VDW=     0.0000000   eefxpot=    25.2562092 |
|      hbond=    10.4182621        noe=  1464.3915720       tDB=    10.5299839 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40132 ---- delta_t= 0.0052987 --*
| E(kin)+E(poten)=      4287.525 E(kin)=      2179.950 temperature=   3175.111 |
|   E(poten)=  2107.5743068       grad=    13.5983493      ANGL=    59.4747298 |
|       BOND=     0.9238818       CDIH=   170.8349406      HBDA=     4.7481385 |
|       IMPR=   416.1481050        VDW=     0.0000000   eefxpot=   -16.3885118 |
|      hbond=    22.3911958        noe=  1439.0896973       tDB=    10.3521300 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052987 --*
| E(kin)+E(poten)=      4305.393 E(kin)=      2179.950 temperature=   3175.111 |
|   E(poten)=  2125.4429911       grad=    13.6475189      ANGL=    59.6710910 |
|       BOND=     0.9238818       CDIH=   170.8349406      HBDA=     4.7481385 |
|       IMPR=   419.6090270        VDW=     0.0000000   eefxpot=   -16.5248079 |
|      hbond=    22.3911958        noe=  1453.1769429       tDB=    10.6125816 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40297 ---- delta_t= 0.0081377 --*
| E(kin)+E(poten)=      4269.639 E(kin)=      2153.473 temperature=   3136.546 |
|   E(poten)=  2116.1658895       grad=    13.6613928      ANGL=    49.2908056 |
|       BOND=    13.4797884       CDIH=   113.1385727      HBDA=     3.3725621 |
|       IMPR=   381.6493919        VDW=     0.0000000   eefxpot=    85.4174328 |
|      hbond=    26.8624032        noe=  1432.3162923       tDB=    10.6386405 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0081377 --*
| E(kin)+E(poten)=      4287.974 E(kin)=      2153.473 temperature=   3136.546 |
|   E(poten)=  2134.5015794       grad=    13.7199531      ANGL=    49.4535379 |
|       BOND=    13.4797884       CDIH=   113.1385727      HBDA=     3.3725621 |
|       IMPR=   384.8237738        VDW=     0.0000000   eefxpot=    86.1278952 |
|      hbond=    26.8624032        noe=  1446.3367441       tDB=    10.9063020 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40201 ---- delta_t= 0.0062406 --*
| E(kin)+E(poten)=      4289.938 E(kin)=      2184.961 temperature=   3182.410 |
|   E(poten)=  2104.9769852       grad=    13.8769955      ANGL=    37.1304940 |
|       BOND=    24.5401230       CDIH=   134.4841367      HBDA=     0.1493685 |
|       IMPR=   421.0159497        VDW=     0.0000000   eefxpot=    32.4540286 |
|      hbond=    30.0309937        noe=  1414.2900782       tDB=    10.8818127 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062406 --*
| E(kin)+E(poten)=      4307.951 E(kin)=      2184.961 temperature=   3182.410 |
|   E(poten)=  2122.9892921       grad=    13.9312132      ANGL=    37.2530739 |
|       BOND=    24.5401230       CDIH=   134.4841367      HBDA=     0.1493685 |
|       IMPR=   424.5175910        VDW=     0.0000000   eefxpot=    32.7239528 |
|      hbond=    30.0309937        noe=  1428.1344610       tDB=    11.1555915 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40489 ---- delta_t= 0.0074017 --*
| E(kin)+E(poten)=      4212.579 E(kin)=      2180.758 temperature=   3176.287 |
|   E(poten)=  2031.8212444       grad=    13.6780014      ANGL=    45.5816396 |
|       BOND=     6.9757979       CDIH=   183.4209144      HBDA=     2.1266655 |
|       IMPR=   419.4054311        VDW=     0.0000000   eefxpot=   -41.8707807 |
|      hbond=    11.2606002        noe=  1393.7545220       tDB=    11.1664543 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074017 --*
| E(kin)+E(poten)=      4229.793 E(kin)=      2180.758 temperature=   3176.287 |
|   E(poten)=  2049.0355837       grad=    13.7244878      ANGL=    45.7321317 |
|       BOND=     6.9757979       CDIH=   183.4209144      HBDA=     2.1266655 |
|       IMPR=   422.8936018        VDW=     0.0000000   eefxpot=   -42.2190176 |
|      hbond=    11.2606002        noe=  1407.3974940       tDB=    11.4473957 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40683 ---- delta_t= 0.0075724 --*
| E(kin)+E(poten)=      4156.001 E(kin)=      2190.416 temperature=   3190.354 |
|   E(poten)=  1965.5848317       grad=    11.9874845      ANGL=    34.1866657 |
|       BOND=     5.3729550       CDIH=    88.5464917      HBDA=     0.1443581 |
|       IMPR=   488.0548536        VDW=     0.0000000   eefxpot=    -1.4054916 |
|      hbond=     8.5564692        noe=  1330.8235808       tDB=    11.3049492 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075724 --*
| E(kin)+E(poten)=      4173.473 E(kin)=      2190.416 temperature=   3190.354 |
|   E(poten)=  1983.0569370       grad=    12.0476783      ANGL=    34.2995286 |
|       BOND=     5.3729550       CDIH=    88.5464917      HBDA=     0.1443581 |
|       IMPR=   492.1139959        VDW=     0.0000000   eefxpot=    -1.4171811 |
|      hbond=     8.5564692        noe=  1343.8509455       tDB=    11.5893740 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40464 ---- delta_t= 0.0070922 --*
| E(kin)+E(poten)=      4041.692 E(kin)=      2112.410 temperature=   3076.739 |
|   E(poten)=  1929.2819963       grad=    15.7074242      ANGL=    48.5540453 |
|       BOND=    25.6301066       CDIH=   147.6561331      HBDA=     0.2297262 |
|       IMPR=   384.4178849        VDW=     0.0000000   eefxpot=     6.0883063 |
|      hbond=     9.4652124        noe=  1295.4782725       tDB=    11.7623089 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070922 --*
| E(kin)+E(poten)=      4058.078 E(kin)=      2112.410 temperature=   3076.739 |
|   E(poten)=  1945.6671875       grad=    15.7558648      ANGL=    48.7143390 |
|       BOND=    25.6301066       CDIH=   147.6561331      HBDA=     0.2297262 |
|       IMPR=   387.6151746        VDW=     0.0000000   eefxpot=     6.1389441 |
|      hbond=     9.4652124        noe=  1308.1593107       tDB=    12.0582407 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40615 ---- delta_t= 0.0075552 --*
| E(kin)+E(poten)=      4190.924 E(kin)=      2105.694 temperature=   3066.956 |
|   E(poten)=  2085.2305033       grad=    15.4269492      ANGL=    47.4521414 |
|       BOND=    30.2201363       CDIH=   122.4403354      HBDA=     0.8395898 |
|       IMPR=   461.8268276        VDW=     0.0000000   eefxpot=    17.6561866 |
|      hbond=    35.7552558        noe=  1356.8502253       tDB=    12.1898050 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075552 --*
| E(kin)+E(poten)=      4208.657 E(kin)=      2105.694 temperature=   3066.956 |
|   E(poten)=  2102.9633574       grad=    15.4840728      ANGL=    47.6088049 |
|       BOND=    30.2201363       CDIH=   122.4403354      HBDA=     0.8395898 |
|       IMPR=   465.6677936        VDW=     0.0000000   eefxpot=    17.8030312 |
|      hbond=    35.7552558        noe=  1370.1319179       tDB=    12.4964923 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40452 ---- delta_t= 0.0067144 --*
| E(kin)+E(poten)=      4053.384 E(kin)=      2142.657 temperature=   3120.793 |
|   E(poten)=  1910.7264719       grad=    13.3416722      ANGL=    44.3419263 |
|       BOND=     8.5962096       CDIH=    96.7580623      HBDA=     1.4598778 |
|       IMPR=   439.2198729        VDW=     0.0000000   eefxpot=   -71.8938415 |
|      hbond=    16.5258317        noe=  1363.4885704       tDB=    12.2299623 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067144 --*
| E(kin)+E(poten)=      4070.240 E(kin)=      2142.657 temperature=   3120.793 |
|   E(poten)=  1927.5828292       grad=    13.3978383      ANGL=    44.4883170 |
|       BOND=     8.5962096       CDIH=    96.7580623      HBDA=     1.4598778 |
|       IMPR=   442.8727646        VDW=     0.0000000   eefxpot=   -72.4917662 |
|      hbond=    16.5258317        noe=  1376.8358719       tDB=    12.5376604 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40001 ---- delta_t= 0.0067353 --*
| E(kin)+E(poten)=      4037.682 E(kin)=      2109.906 temperature=   3073.091 |
|   E(poten)=  1927.7762728       grad=    11.9747789      ANGL=    45.3793973 |
|       BOND=     2.1852549       CDIH=    72.8860822      HBDA=     7.7826070 |
|       IMPR=   432.7442182        VDW=     0.0000000   eefxpot=   -73.5340952 |
|      hbond=    10.1574700        noe=  1417.5748299       tDB=    12.6005083 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067353 --*
| E(kin)+E(poten)=      4055.013 E(kin)=      2109.906 temperature=   3073.091 |
|   E(poten)=  1945.1069635       grad=    12.0313208      ANGL=    45.5292171 |
|       BOND=     2.1852549       CDIH=    72.8860822      HBDA=     7.7826070 |
|       IMPR=   436.3436091        VDW=     0.0000000   eefxpot=   -74.1457219 |
|      hbond=    10.1574700        noe=  1431.4509171       tDB=    12.9175281 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40552 ---- delta_t= 0.0055483 --*
| E(kin)+E(poten)=      4027.687 E(kin)=      2128.960 temperature=   3100.844 |
|   E(poten)=  1898.7265385       grad=    13.4467723      ANGL=    35.8132509 |
|       BOND=    12.4007282       CDIH=   155.8240142      HBDA=     0.0000000 |
|       IMPR=   337.0557880        VDW=     0.0000000   eefxpot=   -73.6237630 |
|      hbond=     3.6076286        noe=  1414.8338435       tDB=    12.8150481 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055483 --*
| E(kin)+E(poten)=      4044.168 E(kin)=      2128.960 temperature=   3100.844 |
|   E(poten)=  1915.2080033       grad=    13.4846846      ANGL=    35.9314899 |
|       BOND=    12.4007282       CDIH=   155.8240142      HBDA=     0.0000000 |
|       IMPR=   339.8591085        VDW=     0.0000000   eefxpot=   -74.2360978 |
|      hbond=     3.6076286        noe=  1428.6836653       tDB=    13.1374664 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40503 ---- delta_t= 0.0070693 --*
| E(kin)+E(poten)=      3956.989 E(kin)=      2076.330 temperature=   3024.187 |
|   E(poten)=  1880.6590934       grad=    13.5300942      ANGL=    50.5828084 |
|       BOND=    11.0829450       CDIH=   153.8464077      HBDA=     1.4901563 |
|       IMPR=   368.5370650        VDW=     0.0000000   eefxpot=  -113.7067819 |
|      hbond=     6.6597761        noe=  1388.9928977       tDB=    13.1738192 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070693 --*
| E(kin)+E(poten)=      3973.203 E(kin)=      2076.330 temperature=   3024.187 |
|   E(poten)=  1896.8730169       grad=    13.5710133      ANGL=    50.7497993 |
|       BOND=    11.0829450       CDIH=   153.8464077      HBDA=     1.4901563 |
|       IMPR=   371.6020986        VDW=     0.0000000   eefxpot=  -114.6524537 |
|      hbond=     6.6597761        noe=  1402.5890232       tDB=    13.5052644 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40331 ---- delta_t= 0.0063732 --*
| E(kin)+E(poten)=      3975.917 E(kin)=      2089.287 temperature=   3043.060 |
|   E(poten)=  1886.6291787       grad=    14.1677056      ANGL=    40.6839050 |
|       BOND=    16.3439968       CDIH=   143.0138607      HBDA=     4.9351981 |
|       IMPR=   411.8637607        VDW=     0.0000000   eefxpot=   -21.1597297 |
|      hbond=     0.8375652        noe=  1276.4601817       tDB=    13.6504403 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063732 --*
| E(kin)+E(poten)=      3992.139 E(kin)=      2089.287 temperature=   3043.060 |
|   E(poten)=  1902.8515477       grad=    14.2159839      ANGL=    40.8182245 |
|       BOND=    16.3439968       CDIH=   143.0138607      HBDA=     4.9351981 |
|       IMPR=   415.2893752        VDW=     0.0000000   eefxpot=   -21.3357226 |
|      hbond=     0.8375652        noe=  1288.9551751       tDB=    13.9938747 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40312 ---- delta_t= 0.0064572 --*
| E(kin)+E(poten)=      3859.921 E(kin)=      2065.631 temperature=   3008.604 |
|   E(poten)=  1794.2904252       grad=    13.5517387      ANGL=    46.3984981 |
|       BOND=    10.3187415       CDIH=   126.5490963      HBDA=     0.2290696 |
|       IMPR=   387.0147199        VDW=     0.0000000   eefxpot=   -27.5816881 |
|      hbond=    17.2922880        noe=  1220.1147653       tDB=    13.9549345 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064572 --*
| E(kin)+E(poten)=      3875.358 E(kin)=      2065.631 temperature=   3008.604 |
|   E(poten)=  1809.7275033       grad=    13.6025329      ANGL=    46.5516820 |
|       BOND=    10.3187415       CDIH=   126.5490963      HBDA=     0.2290696 |
|       IMPR=   390.2333778        VDW=     0.0000000   eefxpot=   -27.8110748 |
|      hbond=    17.2922880        noe=  1232.0582896       tDB=    14.3060332 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=    0.4006 ---- delta_t= 0.0075013 --*
| E(kin)+E(poten)=      3901.769 E(kin)=      2081.615 temperature=   3031.885 |
|   E(poten)=  1820.1544270       grad=    13.0323186      ANGL=    38.1539398 |
|       BOND=     5.9529806       CDIH=   128.3174265      HBDA=     5.5618948 |
|       IMPR=   423.6907531        VDW=     0.0000000   eefxpot=   -35.1790807 |
|      hbond=    13.0879092        noe=  1226.1681351       tDB=    14.4004686 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075013 --*
| E(kin)+E(poten)=      3917.492 E(kin)=      2081.615 temperature=   3031.885 |
|   E(poten)=  1835.8771422       grad=    13.0832922      ANGL=    38.2799009 |
|       BOND=     5.9529806       CDIH=   128.3174265      HBDA=     5.5618948 |
|       IMPR=   427.2148149        VDW=     0.0000000   eefxpot=   -35.4716839 |
|      hbond=    13.0879092        noe=  1238.1711270       tDB=    14.7627722 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40315 ---- delta_t= 0.0063188 --*
| E(kin)+E(poten)=      3798.369 E(kin)=      2060.141 temperature=   3000.608 |
|   E(poten)=  1738.2283416       grad=    13.6095138      ANGL=    46.2993539 |
|       BOND=     8.9241491       CDIH=   126.4680179      HBDA=     5.9527158 |
|       IMPR=   318.4049733        VDW=     0.0000000   eefxpot=   -34.2650266 |
|      hbond=    25.1652135        noe=  1226.5591184       tDB=    14.7198262 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063188 --*
| E(kin)+E(poten)=      3813.262 E(kin)=      2060.141 temperature=   3000.608 |
|   E(poten)=  1753.1210820       grad=    13.6567762      ANGL=    46.4522105 |
|       BOND=     8.9241491       CDIH=   126.4680179      HBDA=     5.9527158 |
|       IMPR=   321.0531891        VDW=     0.0000000   eefxpot=   -34.5500133 |
|      hbond=    25.1652135        noe=  1238.5654305       tDB=    15.0901688 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40359 ---- delta_t=  0.006945 --*
| E(kin)+E(poten)=      3862.209 E(kin)=      2038.455 temperature=   2969.022 |
|   E(poten)=  1823.7538407       grad=    14.2533176      ANGL=    54.1941331 |
|       BOND=    13.9979822       CDIH=   177.4906489      HBDA=     0.0635549 |
|       IMPR=   344.7422262        VDW=     0.0000000   eefxpot=   -49.8723750 |
|      hbond=    16.1537987        noe=  1251.9007809       tDB=    15.0830908 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006945 --*
| E(kin)+E(poten)=      3877.474 E(kin)=      2038.455 temperature=   2969.022 |
|   E(poten)=  1839.0194493       grad=    14.2980724      ANGL=    54.3730453 |
|       BOND=    13.9979822       CDIH=   177.4906489      HBDA=     0.0635549 |
|       IMPR=   347.6094075        VDW=     0.0000000   eefxpot=   -50.2871578 |
|      hbond=    16.1537987        noe=  1264.1555979       tDB=    15.4625717 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40564 ---- delta_t=  0.007324 --*
| E(kin)+E(poten)=      3827.109 E(kin)=      2027.585 temperature=   2953.189 |
|   E(poten)=  1799.5247433       grad=    13.1531329      ANGL=    60.7775767 |
|       BOND=     1.9952171       CDIH=   147.6954506      HBDA=     0.5087448 |
|       IMPR=   366.3490041        VDW=     0.0000000   eefxpot=   -57.6330817 |
|      hbond=     9.3206898        noe=  1255.1126639       tDB=    15.3984779 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007324 --*
| E(kin)+E(poten)=      3842.551 E(kin)=      2027.585 temperature=   2953.189 |
|   E(poten)=  1814.9662961       grad=    13.2045619      ANGL=    60.9782376 |
|       BOND=     1.9952171       CDIH=   147.6954506      HBDA=     0.5087448 |
|       IMPR=   369.3958500        VDW=     0.0000000   eefxpot=   -58.1124036 |
|      hbond=     9.3206898        noe=  1267.3986175       tDB=    15.7858923 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40195 ---- delta_t= 0.0067694 --*
| E(kin)+E(poten)=      3847.839 E(kin)=      2074.580 temperature=   3021.638 |
|   E(poten)=  1773.2593898       grad=    12.7005829      ANGL=    43.6943738 |
|       BOND=     5.3397098       CDIH=   157.5571642      HBDA=     8.2208038 |
|       IMPR=   306.0905186        VDW=     0.0000000   eefxpot=    -9.2746000 |
|      hbond=    17.0718861        noe=  1228.5117001       tDB=    16.0478335 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067694 --*
| E(kin)+E(poten)=      3862.881 E(kin)=      2074.580 temperature=   3021.638 |
|   E(poten)=  1788.3015217       grad=    12.7428142      ANGL=    43.8386232 |
|       BOND=     5.3397098       CDIH=   157.5571642      HBDA=     8.2208038 |
|       IMPR=   308.6364334        VDW=     0.0000000   eefxpot=    -9.3517417 |
|      hbond=    17.0718861        noe=  1240.5370569       tDB=    16.4515860 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40453 ---- delta_t= 0.0070508 --*
| E(kin)+E(poten)=      3907.670 E(kin)=      2015.485 temperature=   2935.566 |
|   E(poten)=  1892.1845071       grad=    13.1494958      ANGL=    33.0195145 |
|       BOND=     7.4354505       CDIH=   138.9517310      HBDA=     0.9840741 |
|       IMPR=   436.9863792        VDW=     0.0000000   eefxpot=   -66.9285544 |
|      hbond=    10.3477987        noe=  1315.1591137       tDB=    16.2289997 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070508 --*
| E(kin)+E(poten)=      3924.138 E(kin)=      2015.485 temperature=   2935.566 |
|   E(poten)=  1908.6533932       grad=    13.2080406      ANGL=    33.1285282 |
|       BOND=     7.4354505       CDIH=   138.9517310      HBDA=     0.9840741 |
|       IMPR=   440.6207869        VDW=     0.0000000   eefxpot=   -67.4851980 |
|      hbond=    10.3477987        noe=  1328.0329120       tDB=    16.6373097 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40432 ---- delta_t=  0.007345 --*
| E(kin)+E(poten)=      3834.648 E(kin)=      1983.103 temperature=   2888.403 |
|   E(poten)=  1851.5443250       grad=    14.8717679      ANGL=    62.0480173 |
|       BOND=     9.8402716       CDIH=   213.6242748      HBDA=     0.0513018 |
|       IMPR=   344.7608594        VDW=     0.0000000   eefxpot=   -40.8125702 |
|      hbond=     7.2330143        noe=  1238.1645774       tDB=    16.6345787 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007345 --*
| E(kin)+E(poten)=      3849.919 E(kin)=      1983.103 temperature=   2888.403 |
|   E(poten)=  1866.8159332       grad=    14.9142025      ANGL=    62.2528630 |
|       BOND=     9.8402716       CDIH=   213.6242748      HBDA=     0.0513018 |
|       IMPR=   347.6280896        VDW=     0.0000000   eefxpot=   -41.1519911 |
|      hbond=     7.2330143        noe=  1250.2850162       tDB=    17.0530932 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40247 ---- delta_t= 0.0068648 --*
| E(kin)+E(poten)=      3787.051 E(kin)=      2034.107 temperature=   2962.689 |
|   E(poten)=  1752.9437904       grad=    12.9388568      ANGL=    42.1448077 |
|       BOND=     2.2891034       CDIH=   137.8117185      HBDA=     0.2423746 |
|       IMPR=   376.4244690        VDW=     0.0000000   eefxpot=   -55.5656763 |
|      hbond=    35.6195978        noe=  1196.7832602       tDB=    17.1941356 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068648 --*
| E(kin)+E(poten)=      3802.006 E(kin)=      2034.107 temperature=   2962.689 |
|   E(poten)=  1767.8992602       grad=    12.9885935      ANGL=    42.2839488 |
|       BOND=     2.2891034       CDIH=   137.8117185      HBDA=     0.2423746 |
|       IMPR=   379.5554419        VDW=     0.0000000   eefxpot=   -56.0278530 |
|      hbond=    35.6195978        noe=  1208.4981999       tDB=    17.6267284 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40517 ---- delta_t= 0.0062713 --*
| E(kin)+E(poten)=      3778.501 E(kin)=      1964.228 temperature=   2860.911 |
|   E(poten)=  1814.2728198       grad=    15.0328440      ANGL=    43.8213524 |
|       BOND=     8.6574927       CDIH=   185.6011667      HBDA=     3.8331487 |
|       IMPR=   398.5879410        VDW=     0.0000000   eefxpot=   -28.1969275 |
|      hbond=     7.1356925        noe=  1177.3114798       tDB=    17.5214735 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062713 --*
| E(kin)+E(poten)=      3793.691 E(kin)=      1964.228 temperature=   2860.911 |
|   E(poten)=  1829.4631452       grad=    15.0815088      ANGL=    43.9660310 |
|       BOND=     8.6574927       CDIH=   185.6011667      HBDA=     3.8331487 |
|       IMPR=   401.9029200        VDW=     0.0000000   eefxpot=   -28.4314359 |
|      hbond=     7.1356925        noe=  1188.8358258       tDB=    17.9623036 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40289 ---- delta_t= 0.0066118 --*
| E(kin)+E(poten)=      3884.485 E(kin)=      1999.084 temperature=   2911.678 |
|   E(poten)=  1885.4010054       grad=    15.3596022      ANGL=    56.6397438 |
|       BOND=    11.5953121       CDIH=   169.5371416      HBDA=     4.5325856 |
|       IMPR=   488.8545598        VDW=     0.0000000   eefxpot=   -21.4716302 |
|      hbond=     4.5220252        noe=  1153.1649322       tDB=    18.0263353 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066118 --*
| E(kin)+E(poten)=      3900.301 E(kin)=      1999.084 temperature=   2911.678 |
|   E(poten)=  1901.2166456       grad=    15.4156153      ANGL=    56.8267321 |
|       BOND=    11.5953121       CDIH=   169.5371416      HBDA=     4.5325856 |
|       IMPR=   492.9202397        VDW=     0.0000000   eefxpot=   -21.6502043 |
|      hbond=     4.5220252        noe=  1164.4529471       tDB=    18.4798666 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40245 ---- delta_t= 0.0064789 --*
| E(kin)+E(poten)=      3749.583 E(kin)=      1988.121 temperature=   2895.710 |
|   E(poten)=  1761.4623339       grad=    13.8118717      ANGL=    26.8397819 |
|       BOND=     5.2056715       CDIH=   174.7715121      HBDA=     1.9795798 |
|       IMPR=   462.0769140        VDW=     0.0000000   eefxpot=   -43.3324056 |
|      hbond=     7.3592158        noe=  1107.9932112       tDB=    18.5688533 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064789 --*
| E(kin)+E(poten)=      3764.468 E(kin)=      1988.121 temperature=   2895.710 |
|   E(poten)=  1776.3472362       grad=    13.8644850      ANGL=    26.9283893 |
|       BOND=     5.2056715       CDIH=   174.7715121      HBDA=     1.9795798 |
|       IMPR=   465.9202185        VDW=     0.0000000   eefxpot=   -43.6928210 |
|      hbond=     7.3592158        noe=  1118.8394381       tDB=    19.0360322 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40335 ---- delta_t=  0.006132 --*
| E(kin)+E(poten)=      3660.669 E(kin)=      1995.531 temperature=   2906.504 |
|   E(poten)=  1665.1373981       grad=    12.3878447      ANGL=    35.3041452 |
|       BOND=    17.2385325       CDIH=    75.2958824      HBDA=     0.5145612 |
|       IMPR=   415.3009197        VDW=     0.0000000   eefxpot=   -66.8539965 |
|      hbond=    11.4160277        noe=  1158.1484090       tDB=    18.7729171 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006132 --*
| E(kin)+E(poten)=      3675.492 E(kin)=      1995.531 temperature=   2906.504 |
|   E(poten)=  1679.9608003       grad=    12.4427508      ANGL=    35.4207021 |
|       BOND=    17.2385325       CDIH=    75.2958824      HBDA=     0.5145612 |
|       IMPR=   418.7549445        VDW=     0.0000000   eefxpot=   -67.4100159 |
|      hbond=    11.4160277        noe=  1169.4849349       tDB=    19.2452310 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40112 ---- delta_t= 0.0063982 --*
| E(kin)+E(poten)=      3653.085 E(kin)=      1946.911 temperature=   2835.688 |
|   E(poten)=  1706.1743855       grad=    11.7282601      ANGL=    39.8112260 |
|       BOND=     3.6254637       CDIH=    67.8592019      HBDA=     0.1483198 |
|       IMPR=   428.1506403        VDW=     0.0000000   eefxpot=   -73.8302763 |
|      hbond=    15.7153874        noe=  1205.5881826       tDB=    19.1062401 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063982 --*
| E(kin)+E(poten)=      3668.446 E(kin)=      1946.911 temperature=   2835.688 |
|   E(poten)=  1721.5347521       grad=    11.7917828      ANGL=    39.9426596 |
|       BOND=     3.6254637       CDIH=    67.8592019      HBDA=     0.1483198 |
|       IMPR=   431.7116306        VDW=     0.0000000   eefxpot=   -74.4443333 |
|      hbond=    15.7153874        noe=  1217.3894828       tDB=    19.5869396 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40457 ---- delta_t=  0.005907 --*
| E(kin)+E(poten)=      3733.312 E(kin)=      1965.923 temperature=   2863.379 |
|   E(poten)=  1767.3887135       grad=    12.4522428      ANGL=    32.6047192 |
|       BOND=     3.2431199       CDIH=    93.9228915      HBDA=     2.8566188 |
|       IMPR=   454.5262077        VDW=     0.0000000   eefxpot=   -87.8364326 |
|      hbond=    14.1002465        noe=  1234.0460785       tDB=    19.9252640 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005907 --*
| E(kin)+E(poten)=      3749.050 E(kin)=      1965.923 temperature=   2863.379 |
|   E(poten)=  1783.1272348       grad=    12.5139486      ANGL=    32.7123640 |
|       BOND=     3.2431199       CDIH=    93.9228915      HBDA=     2.8566188 |
|       IMPR=   458.3064089        VDW=     0.0000000   eefxpot=   -88.5669502 |
|      hbond=    14.1002465        noe=  1246.1259647       tDB=    20.4265706 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40544 ---- delta_t= 0.0058169 --*
| E(kin)+E(poten)=      3669.612 E(kin)=      1949.631 temperature=   2839.649 |
|   E(poten)=  1719.9810837       grad=    12.9537249      ANGL=    55.3325422 |
|       BOND=     6.8663561       CDIH=   122.0212045      HBDA=     0.4432746 |
|       IMPR=   374.5090176        VDW=     0.0000000   eefxpot=  -112.3276855 |
|      hbond=    22.0138433        noe=  1230.6504640       tDB=    20.4720669 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058169 --*
| E(kin)+E(poten)=      3684.537 E(kin)=      1949.631 temperature=   2839.649 |
|   E(poten)=  1734.9060593       grad=    13.0047054      ANGL=    55.5152144 |
|       BOND=     6.8663561       CDIH=   122.0212045      HBDA=     0.4432746 |
|       IMPR=   377.6238759        VDW=     0.0000000   eefxpot=  -113.2619349 |
|      hbond=    22.0138433        noe=  1242.6970966       tDB=    20.9871288 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40513 ---- delta_t= 0.0062881 --*
| E(kin)+E(poten)=      3646.021 E(kin)=      1927.030 temperature=   2806.731 |
|   E(poten)=  1718.9912156       grad=    14.4796801      ANGL=    37.9946819 |
|       BOND=    21.9186466       CDIH=   121.1906737      HBDA=     0.1456207 |
|       IMPR=   422.5169357        VDW=     0.0000000   eefxpot=  -127.8141442 |
|      hbond=     5.8653941        noe=  1216.4026013       tDB=    20.7708058 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062881 --*
| E(kin)+E(poten)=      3661.027 E(kin)=      1927.030 temperature=   2806.731 |
|   E(poten)=  1733.9973868       grad=    14.5371977      ANGL=    38.1201244 |
|       BOND=    21.9186466       CDIH=   121.1906737      HBDA=     0.1456207 |
|       IMPR=   426.0310034        VDW=     0.0000000   eefxpot=  -128.8771727 |
|      hbond=     5.8653941        noe=  1228.3097093       tDB=    21.2933874 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=    0.4012 ---- delta_t= 0.0052246 --*
| E(kin)+E(poten)=      3694.678 E(kin)=      1902.299 temperature=   2770.710 |
|   E(poten)=  1792.3792710       grad=    14.7560940      ANGL=    48.5800474 |
|       BOND=    11.6156831       CDIH=   131.8097592      HBDA=     3.8453986 |
|       IMPR=   479.6150396        VDW=     0.0000000   eefxpot=  -136.2627043 |
|      hbond=    23.1183457        noe=  1208.8528771       tDB=    21.2048244 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052246 --*
| E(kin)+E(poten)=      3710.061 E(kin)=      1902.299 temperature=   2770.710 |
|   E(poten)=  1807.7620833       grad=    14.8116339      ANGL=    48.7404272 |
|       BOND=    11.6156831       CDIH=   131.8097592      HBDA=     3.8453986 |
|       IMPR=   483.6042387        VDW=     0.0000000   eefxpot=  -137.3960696 |
|      hbond=    23.1183457        noe=  1220.6859788       tDB=    21.7383215 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40322 ---- delta_t= 0.0061181 --*
| E(kin)+E(poten)=      3756.415 E(kin)=      1902.091 temperature=   2770.407 |
|   E(poten)=  1854.3240040       grad=    15.0348251      ANGL=    64.1620599 |
|       BOND=    10.7196004       CDIH=   184.6973304      HBDA=     0.0702888 |
|       IMPR=   422.9988202        VDW=     0.0000000   eefxpot=  -115.6196829 |
|      hbond=     1.3255679        noe=  1264.1143033       tDB=    21.8557159 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061181 --*
| E(kin)+E(poten)=      3772.107 E(kin)=      1902.091 temperature=   2770.407 |
|   E(poten)=  1870.0163633       grad=    15.0848238      ANGL=    64.3738913 |
|       BOND=    10.7196004       CDIH=   184.6973304      HBDA=     0.0702888 |
|       IMPR=   426.5168209        VDW=     0.0000000   eefxpot=  -116.5812698 |
|      hbond=     1.3255679        noe=  1276.4885399       tDB=    22.4055934 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40025 ---- delta_t= 0.0063802 --*
| E(kin)+E(poten)=      3770.897 E(kin)=      1921.435 temperature=   2798.582 |
|   E(poten)=  1849.4625660       grad=    12.8906275      ANGL=    23.5909404 |
|       BOND=    10.8488090       CDIH=   126.1308602      HBDA=     2.0686757 |
|       IMPR=   439.3166489        VDW=     0.0000000   eefxpot=   -68.0825828 |
|      hbond=     6.9947633        noe=  1285.9920549       tDB=    22.6023964 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063802 --*
| E(kin)+E(poten)=      3787.220 E(kin)=      1921.435 temperature=   2798.582 |
|   E(poten)=  1865.7849712       grad=    12.9472450      ANGL=    23.6688239 |
|       BOND=    10.8488090       CDIH=   126.1308602      HBDA=     2.0686757 |
|       IMPR=   442.9706387        VDW=     0.0000000   eefxpot=   -68.6488556 |
|      hbond=     6.9947633        noe=  1298.5801998       tDB=    23.1710562 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=    0.4042 ---- delta_t=  0.004671 --*
| E(kin)+E(poten)=      3595.302 E(kin)=      1902.790 temperature=   2771.425 |
|   E(poten)=  1692.5125838       grad=    12.8382935      ANGL=    56.9383328 |
|       BOND=     2.3312888       CDIH=   140.4530310      HBDA=     4.9355121 |
|       IMPR=   380.9211450        VDW=     0.0000000   eefxpot=  -148.5225464 |
|      hbond=     7.1885687        noe=  1225.5394364       tDB=    22.7278154 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004671 --*
| E(kin)+E(poten)=      3609.992 E(kin)=      1902.790 temperature=   2771.425 |
|   E(poten)=  1707.2019885       grad=    12.8857083      ANGL=    57.1263145 |
|       BOND=     2.3312888       CDIH=   140.4530310      HBDA=     4.9355121 |
|       IMPR=   384.0892166        VDW=     0.0000000   eefxpot=  -149.7577891 |
|      hbond=     7.1885687        noe=  1237.5362136       tDB=    23.2996324 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=    0.4004 ---- delta_t= 0.0068053 --*
| E(kin)+E(poten)=      3605.468 E(kin)=      1880.323 temperature=   2738.702 |
|   E(poten)=  1725.1449443       grad=    13.6974140      ANGL=    37.8982376 |
|       BOND=     1.4418017       CDIH=   151.8894934      HBDA=     1.5005180 |
|       IMPR=   416.8492428        VDW=     0.0000000   eefxpot=  -155.3366767 |
|      hbond=     9.1785892        noe=  1238.4087488       tDB=    23.3149895 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068053 --*
| E(kin)+E(poten)=      3620.477 E(kin)=      1880.323 temperature=   2738.702 |
|   E(poten)=  1740.1539800       grad=    13.7475970      ANGL=    38.0233523 |
|       BOND=     1.4418017       CDIH=   151.8894934      HBDA=     1.5005180 |
|       IMPR=   420.3161675        VDW=     0.0000000   eefxpot=  -156.6286079 |
|      hbond=     9.1785892        noe=  1250.5310883       tDB=    23.9015775 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40198 ---- delta_t= 0.0057416 --*
| E(kin)+E(poten)=      3639.857 E(kin)=      1899.374 temperature=   2766.449 |
|   E(poten)=  1740.4837921       grad=    13.8505335      ANGL=    46.3091324 |
|       BOND=     1.2216863       CDIH=   170.8677790      HBDA=     0.8621612 |
|       IMPR=   426.7592196        VDW=     0.0000000   eefxpot=  -194.1541660 |
|      hbond=     5.4352496        noe=  1259.3266800       tDB=    23.8560499 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057416 --*
| E(kin)+E(poten)=      3654.872 E(kin)=      1899.374 temperature=   2766.449 |
|   E(poten)=  1755.4987750       grad=    13.9009201      ANGL=    46.4620243 |
|       BOND=     1.2216863       CDIH=   170.8677790      HBDA=     0.8621612 |
|       IMPR=   430.3086273        VDW=     0.0000000   eefxpot=  -195.7689695 |
|      hbond=     5.4352496        noe=  1271.6539642       tDB=    24.4562526 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=    0.4061 ---- delta_t= 0.0063086 --*
| E(kin)+E(poten)=      3733.573 E(kin)=      1868.811 temperature=   2721.935 |
|   E(poten)=  1864.7618783       grad=    14.1023107      ANGL=    46.0723680 |
|       BOND=     7.6543672       CDIH=   147.8588781      HBDA=     6.9622915 |
|       IMPR=   487.2889311        VDW=     0.0000000   eefxpot=  -139.1421462 |
|      hbond=     3.0084081        noe=  1280.3273090       tDB=    24.7314715 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063086 --*
| E(kin)+E(poten)=      3749.776 E(kin)=      1868.811 temperature=   2721.935 |
|   E(poten)=  1880.9647767       grad=    14.1605980      ANGL=    46.2244769 |
|       BOND=     7.6543672       CDIH=   147.8588781      HBDA=     6.9622915 |
|       IMPR=   491.3418589        VDW=     0.0000000   eefxpot=  -140.2994330 |
|      hbond=     3.0084081        noe=  1292.8602304       tDB=    25.3536986 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40142 ---- delta_t= 0.0068477 --*
| E(kin)+E(poten)=      3668.908 E(kin)=      1854.922 temperature=   2701.705 |
|   E(poten)=  1813.9859078       grad=    15.5041191      ANGL=    50.5977565 |
|       BOND=    12.1107628       CDIH=   203.7444607      HBDA=     0.4842526 |
|       IMPR=   391.2751648        VDW=     0.0000000   eefxpot=  -101.8178447 |
|      hbond=     1.3349638        noe=  1230.6141028       tDB=    25.6422886 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068477 --*
| E(kin)+E(poten)=      3684.174 E(kin)=      1854.922 temperature=   2701.705 |
|   E(poten)=  1829.2517030       grad=    15.5529132      ANGL=    50.7647926 |
|       BOND=    12.1107628       CDIH=   203.7444607      HBDA=     0.4842526 |
|       IMPR=   394.5293643        VDW=     0.0000000   eefxpot=  -102.6646544 |
|      hbond=     1.3349638        noe=  1242.6603287       tDB=    26.2874320 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=     0.406 ---- delta_t= 0.0070405 --*
| E(kin)+E(poten)=      3621.118 E(kin)=      1873.773 temperature=   2729.162 |
|   E(poten)=  1747.3452912       grad=    13.8921023      ANGL=    33.5718593 |
|       BOND=    11.8730399       CDIH=   145.1614641      HBDA=     3.6415996 |
|       IMPR=   472.7064685        VDW=     0.0000000   eefxpot=  -110.5999242 |
|      hbond=     0.6558363        noe=  1164.5531990       tDB=    25.7817487 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070405 --*
| E(kin)+E(poten)=      3636.289 E(kin)=      1873.773 temperature=   2729.162 |
|   E(poten)=  1762.5161776       grad=    13.9544319      ANGL=    33.6826989 |
|       BOND=    11.8730399       CDIH=   145.1614641      HBDA=     3.6415996 |
|       IMPR=   476.6380378        VDW=     0.0000000   eefxpot=  -111.5198000 |
|      hbond=     0.6558363        noe=  1175.9529021       tDB=    26.4303989 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40429 ---- delta_t= 0.0056001 --*
| E(kin)+E(poten)=      3608.711 E(kin)=      1847.292 temperature=   2690.592 |
|   E(poten)=  1761.4189870       grad=    13.4065716      ANGL=    55.9713476 |
|       BOND=     2.7296889       CDIH=   145.5498696      HBDA=     0.6468615 |
|       IMPR=   430.4088295        VDW=     0.0000000   eefxpot=  -162.9762603 |
|      hbond=     0.2745859        noe=  1262.5549851       tDB=    26.2590791 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056001 --*
| E(kin)+E(poten)=      3624.139 E(kin)=      1847.292 temperature=   2690.592 |
|   E(poten)=  1776.8473132       grad=    13.4597714      ANGL=    56.1561331 |
|       BOND=     2.7296889       CDIH=   145.5498696      HBDA=     0.6468615 |
|       IMPR=   433.9884599        VDW=     0.0000000   eefxpot=  -164.3317037 |
|      hbond=     0.2745859        noe=  1274.9136749       tDB=    26.9197431 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40589 ---- delta_t= 0.0061793 --*
| E(kin)+E(poten)=      3604.443 E(kin)=      1856.934 temperature=   2704.636 |
|   E(poten)=  1747.5088615       grad=    13.1814494      ANGL=    41.0396226 |
|       BOND=     9.7892812       CDIH=   116.4168747      HBDA=     3.8355116 |
|       IMPR=   354.3710044        VDW=     0.0000000   eefxpot=  -135.1013850 |
|      hbond=    12.0164133        noe=  1317.9796003       tDB=    27.1619383 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061793 --*
| E(kin)+E(poten)=      3619.987 E(kin)=      1856.934 temperature=   2704.636 |
|   E(poten)=  1763.0528299       grad=    13.2283708      ANGL=    41.1751134 |
|       BOND=     9.7892812       CDIH=   116.4168747      HBDA=     3.8355116 |
|       IMPR=   357.3183406        VDW=     0.0000000   eefxpot=  -136.2250356 |
|      hbond=    12.0164133        noe=  1330.8810098       tDB=    27.8453209 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40211 ---- delta_t= 0.0057487 --*
| E(kin)+E(poten)=      3611.536 E(kin)=      1813.152 temperature=   2640.867 |
|   E(poten)=  1798.3845699       grad=    13.6299699      ANGL=    52.8008479 |
|       BOND=     3.9569320       CDIH=   118.6613429      HBDA=     5.5053585 |
|       IMPR=   412.6302336        VDW=     0.0000000   eefxpot=  -152.8014532 |
|      hbond=    18.2254950        noe=  1311.9864940       tDB=    27.4193191 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057487 --*
| E(kin)+E(poten)=      3627.404 E(kin)=      1813.152 temperature=   2640.867 |
|   E(poten)=  1814.2525795       grad=    13.6863506      ANGL=    52.9751678 |
|       BOND=     3.9569320       CDIH=   118.6613429      HBDA=     5.5053585 |
|       IMPR=   416.0622341        VDW=     0.0000000   eefxpot=  -154.0723603 |
|      hbond=    18.2254950        noe=  1324.8292484       tDB=    28.1091610 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40582 ---- delta_t= 0.0060206 --*
| E(kin)+E(poten)=      3530.656 E(kin)=      1812.932 temperature=   2640.546 |
|   E(poten)=  1717.7244626       grad=    12.9047044      ANGL=    37.1211376 |
|       BOND=     7.4320087       CDIH=   129.8099315      HBDA=     0.0782586 |
|       IMPR=   395.6563351        VDW=     0.0000000   eefxpot=  -174.5660464 |
|      hbond=     2.9956096        noe=  1290.7558650       tDB=    28.4413628 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060206 --*
| E(kin)+E(poten)=      3545.968 E(kin)=      1812.932 temperature=   2640.546 |
|   E(poten)=  1733.0365068       grad=    12.9571462      ANGL=    37.2436901 |
|       BOND=     7.4320087       CDIH=   129.8099315      HBDA=     0.0782586 |
|       IMPR=   398.9470429        VDW=     0.0000000   eefxpot=  -176.0179273 |
|      hbond=     2.9956096        noe=  1303.3909636       tDB=    29.1569290 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40104 ---- delta_t= 0.0067148 --*
| E(kin)+E(poten)=      3555.945 E(kin)=      1858.915 temperature=   2707.522 |
|   E(poten)=  1697.0293401       grad=    12.7557067      ANGL=    49.6852638 |
|       BOND=    12.4318896       CDIH=   108.5200648      HBDA=     0.0000000 |
|       IMPR=   345.3435366        VDW=     0.0000000   eefxpot=  -150.7598273 |
|      hbond=     3.4981813        noe=  1298.9514684       tDB=    29.3587630 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067148 --*
| E(kin)+E(poten)=      3571.181 E(kin)=      1858.915 temperature=   2707.522 |
|   E(poten)=  1712.2653020       grad=    12.8060848      ANGL=    49.8493020 |
|       BOND=    12.4318896       CDIH=   108.5200648      HBDA=     0.0000000 |
|       IMPR=   348.2156922        VDW=     0.0000000   eefxpot=  -152.0136677 |
|      hbond=     3.4981813        noe=  1311.6664304       tDB=    30.0974094 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=    0.4036 ---- delta_t= 0.0063816 --*
| E(kin)+E(poten)=      3549.241 E(kin)=      1804.854 temperature=   2628.782 |
|   E(poten)=  1744.3865586       grad=    13.5645181      ANGL=    51.9673199 |
|       BOND=    12.7382128       CDIH=   111.5594676      HBDA=     3.6470533 |
|       IMPR=   400.2547193        VDW=     0.0000000   eefxpot=  -160.2325887 |
|      hbond=    10.2669770        noe=  1284.3898158       tDB=    29.7955816 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063816 --*
| E(kin)+E(poten)=      3564.731 E(kin)=      1804.854 temperature=   2628.782 |
|   E(poten)=  1759.8769143       grad=    13.6239537      ANGL=    52.1388866 |
|       BOND=    12.7382128       CDIH=   111.5594676      HBDA=     3.6470533 |
|       IMPR=   403.5836774        VDW=     0.0000000   eefxpot=  -161.5652590 |
|      hbond=    10.2669770        noe=  1296.9626771       tDB=    30.5452216 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40514 ---- delta_t= 0.0057808 --*
| E(kin)+E(poten)=      3492.954 E(kin)=      1795.076 temperature=   2614.539 |
|   E(poten)=  1697.8781593       grad=    13.8603066      ANGL=    60.1706237 |
|       BOND=     7.0575380       CDIH=   122.7494215      HBDA=    15.1637601 |
|       IMPR=   336.1734374        VDW=     0.0000000   eefxpot=  -190.5684730 |
|      hbond=     8.6818999        noe=  1307.8715952       tDB=    30.5783565 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057808 --*
| E(kin)+E(poten)=      3507.935 E(kin)=      1795.076 temperature=   2614.539 |
|   E(poten)=  1712.8594665       grad=    13.9093237      ANGL=    60.3692644 |
|       BOND=     7.0575380       CDIH=   122.7494215      HBDA=    15.1637601 |
|       IMPR=   338.9695188        VDW=     0.0000000   eefxpot=  -192.1535029 |
|      hbond=     8.6818999        noe=  1320.6738796       tDB=    31.3476872 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40545 ---- delta_t= 0.0060393 --*
| E(kin)+E(poten)=      3641.175 E(kin)=      1813.554 temperature=   2641.452 |
|   E(poten)=  1827.6217302       grad=    13.9783593      ANGL=    43.5821838 |
|       BOND=     2.7016382       CDIH=   127.0693376      HBDA=     0.4511862 |
|       IMPR=   443.0777896        VDW=     0.0000000   eefxpot=  -153.6635629 |
|      hbond=     5.6819184        noe=  1327.2572510       tDB=    31.4639883 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060393 --*
| E(kin)+E(poten)=      3657.510 E(kin)=      1813.554 temperature=   2641.452 |
|   E(poten)=  1843.9567004       grad=    14.0393282      ANGL=    43.7260707 |
|       BOND=     2.7016382       CDIH=   127.0693376      HBDA=     0.4511862 |
|       IMPR=   446.7629045        VDW=     0.0000000   eefxpot=  -154.9415956 |
|      hbond=     5.6819184        noe=  1340.2496345       tDB=    32.2556058 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40511 ---- delta_t= 0.0053989 --*
| E(kin)+E(poten)=      3556.131 E(kin)=      1765.033 temperature=   2570.782 |
|   E(poten)=  1791.0979309       grad=    13.8681264      ANGL=    42.8725464 |
|       BOND=     0.9542650       CDIH=   159.5812021      HBDA=     1.1649362 |
|       IMPR=   423.7022873        VDW=     0.0000000   eefxpot=  -230.0226019 |
|      hbond=     6.9030646        noe=  1353.7412149       tDB=    32.2010164 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053989 --*
| E(kin)+E(poten)=      3571.945 E(kin)=      1765.033 temperature=   2570.782 |
|   E(poten)=  1806.9117957       grad=    13.9198178      ANGL=    43.0140896 |
|       BOND=     0.9542650       CDIH=   159.5812021      HBDA=     1.1649362 |
|       IMPR=   427.2261265        VDW=     0.0000000   eefxpot=  -231.9356496 |
|      hbond=     6.9030646        noe=  1366.9926100       tDB=    33.0111514 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40485 ---- delta_t= 0.0064715 --*
| E(kin)+E(poten)=      3483.498 E(kin)=      1772.656 temperature=   2581.885 |
|   E(poten)=  1710.8419666       grad=    13.0596151      ANGL=    47.9715223 |
|       BOND=     0.6575152       CDIH=   136.8384605      HBDA=     1.3025832 |
|       IMPR=   391.5293698        VDW=     0.0000000   eefxpot=  -209.6730827 |
|      hbond=     2.3966018        noe=  1306.6996230       tDB=    33.1193734 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064715 --*
| E(kin)+E(poten)=      3498.793 E(kin)=      1772.656 temperature=   2581.885 |
|   E(poten)=  1726.1372206       grad=    13.1101043      ANGL=    48.1298971 |
|       BOND=     0.6575152       CDIH=   136.8384605      HBDA=     1.3025832 |
|       IMPR=   394.7857249        VDW=     0.0000000   eefxpot=  -211.4169365 |
|      hbond=     2.3966018        noe=  1319.4907211       tDB=    33.9526534 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40217 ---- delta_t= 0.0059504 --*
| E(kin)+E(poten)=      3444.946 E(kin)=      1763.526 temperature=   2568.587 |
|   E(poten)=  1681.4196558       grad=    13.1436608      ANGL=    39.4523629 |
|       BOND=     5.3147980       CDIH=   118.4153119      HBDA=     2.2080573 |
|       IMPR=   362.7078416        VDW=     0.0000000   eefxpot=  -181.6598398 |
|      hbond=    16.9848512        noe=  1283.8190461       tDB=    34.1772267 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059504 --*
| E(kin)+E(poten)=      3460.009 E(kin)=      1763.526 temperature=   2568.587 |
|   E(poten)=  1696.4826458       grad=    13.1952875      ANGL=    39.5826087 |
|       BOND=     5.3147980       CDIH=   118.4153119      HBDA=     2.2080573 |
|       IMPR=   365.7245609        VDW=     0.0000000   eefxpot=  -183.1707438 |
|      hbond=    16.9848512        noe=  1296.3860967       tDB=    35.0371049 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40617 ---- delta_t= 0.0068033 --*
| E(kin)+E(poten)=      3499.355 E(kin)=      1750.399 temperature=   2549.466 |
|   E(poten)=  1748.9569573       grad=    14.3333276      ANGL=    53.1402290 |
|       BOND=     7.6325298       CDIH=   166.2082176      HBDA=     2.8499977 |
|       IMPR=   343.3758192        VDW=     0.0000000   eefxpot=  -135.1749462 |
|      hbond=     3.3308177        noe=  1272.4478498       tDB=    35.1464427 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068033 --*
| E(kin)+E(poten)=      3514.603 E(kin)=      1750.399 temperature=   2549.466 |
|   E(poten)=  1764.2039651       grad=    14.3865758      ANGL=    53.3156773 |
|       BOND=     7.6325298       CDIH=   166.2082176      HBDA=     2.8499977 |
|       IMPR=   346.2316234        VDW=     0.0000000   eefxpot=  -136.2991755 |
|      hbond=     3.3308177        noe=  1284.9035752       tDB=    36.0307019 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40418 ---- delta_t= 0.0063363 --*
| E(kin)+E(poten)=      3496.361 E(kin)=      1741.947 temperature=   2537.157 |
|   E(poten)=  1754.4135839       grad=    14.0706154      ANGL=    58.0393923 |
|       BOND=     1.4024647       CDIH=   144.1729125      HBDA=     1.7945303 |
|       IMPR=   407.3362834        VDW=     0.0000000   eefxpot=  -186.8904750 |
|      hbond=     5.0842271        noe=  1287.9791386       tDB=    35.4951099 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063363 --*
| E(kin)+E(poten)=      3511.887 E(kin)=      1741.947 temperature=   2537.157 |
|   E(poten)=  1769.9395747       grad=    14.1288833      ANGL=    58.2310064 |
|       BOND=     1.4024647       CDIH=   144.1729125      HBDA=     1.7945303 |
|       IMPR=   410.7243113        VDW=     0.0000000   eefxpot=  -188.4449404 |
|      hbond=     5.0842271        noe=  1300.5869259       tDB=    36.3881369 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40091 ---- delta_t=  0.006501 --*
| E(kin)+E(poten)=      3420.578 E(kin)=      1768.184 temperature=   2575.371 |
|   E(poten)=  1652.3941158       grad=    12.7663229      ANGL=    27.5310603 |
|       BOND=    16.4906018       CDIH=    86.3998468      HBDA=     2.5892355 |
|       IMPR=   336.7764308        VDW=     0.0000000   eefxpot=  -167.1560119 |
|      hbond=     5.9370694        noe=  1307.1576843       tDB=    36.6681988 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006501 --*
| E(kin)+E(poten)=      3435.798 E(kin)=      1768.184 temperature=   2575.371 |
|   E(poten)=  1667.6135795       grad=    12.8246907      ANGL=    27.6219527 |
|       BOND=    16.4906018       CDIH=    86.3998468      HBDA=     2.5892355 |
|       IMPR=   339.5774283        VDW=     0.0000000   eefxpot=  -168.5462623 |
|      hbond=     5.9370694        noe=  1319.9529594       tDB=    37.5907480 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40068 ---- delta_t=  0.006824 --*
| E(kin)+E(poten)=      3406.281 E(kin)=      1740.695 temperature=   2535.333 |
|   E(poten)=  1665.5859859       grad=    11.6876506      ANGL=    46.6720451 |
|       BOND=     1.7381691       CDIH=    84.4860871      HBDA=     3.7947299 |
|       IMPR=   354.2837384        VDW=     0.0000000   eefxpot=  -241.3928478 |
|      hbond=     7.3462234        noe=  1370.7310490       tDB=    37.9267918 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006824 --*
| E(kin)+E(poten)=      3421.746 E(kin)=      1740.695 temperature=   2535.333 |
|   E(poten)=  1681.0511422       grad=    11.7427977      ANGL=    46.8261286 |
|       BOND=     1.7381691       CDIH=    84.4860871      HBDA=     3.7947299 |
|       IMPR=   357.2301796        VDW=     0.0000000   eefxpot=  -243.4004190 |
|      hbond=     7.3462234        noe=  1384.1490306       tDB=    38.8810130 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40418 ---- delta_t= 0.0067709 --*
| E(kin)+E(poten)=      3376.700 E(kin)=      1717.321 temperature=   2501.288 |
|   E(poten)=  1659.3794043       grad=    13.4313838      ANGL=    54.6664229 |
|       BOND=     8.6791889       CDIH=   110.9941156      HBDA=     0.3735435 |
|       IMPR=   282.0510349        VDW=     0.0000000   eefxpot=  -185.3511334 |
|      hbond=     0.0645584        noe=  1349.1679158       tDB=    38.7337577 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067709 --*
| E(kin)+E(poten)=      3391.866 E(kin)=      1717.321 temperature=   2501.288 |
|   E(poten)=  1674.5453369       grad=    13.4834884      ANGL=    54.8468952 |
|       BOND=     8.6791889       CDIH=   110.9941156      HBDA=     0.3735435 |
|       IMPR=   284.3968958        VDW=     0.0000000   eefxpot=  -186.8927267 |
|      hbond=     0.0645584        noe=  1362.3745940       tDB=    39.7082723 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40312 ---- delta_t= 0.0058905 --*
| E(kin)+E(poten)=      3377.623 E(kin)=      1730.986 temperature=   2521.192 |
|   E(poten)=  1646.6367523       grad=    11.9236592      ANGL=    38.9575583 |
|       BOND=     4.6497761       CDIH=    74.0459595      HBDA=     1.0275121 |
|       IMPR=   333.7766869        VDW=     0.0000000   eefxpot=  -240.2227034 |
|      hbond=     2.7254651        noe=  1392.2447862       tDB=    39.4317115 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058905 --*
| E(kin)+E(poten)=      3393.150 E(kin)=      1730.986 temperature=   2521.192 |
|   E(poten)=  1662.1639750       grad=    11.9815113      ANGL=    39.0861811 |
|       BOND=     4.6497761       CDIH=    74.0459595      HBDA=     1.0275121 |
|       IMPR=   336.5527436        VDW=     0.0000000   eefxpot=  -242.2206616 |
|      hbond=     2.7254651        noe=  1405.8732254       tDB=    40.4237737 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40099 ---- delta_t=  0.007767 --*
| E(kin)+E(poten)=      3305.693 E(kin)=      1710.373 temperature=   2491.169 |
|   E(poten)=  1595.3197554       grad=    11.8431701      ANGL=    39.5931505 |
|       BOND=     1.8993651       CDIH=    83.8196367      HBDA=     0.5480798 |
|       IMPR=   303.0405160        VDW=     0.0000000   eefxpot=  -247.4928755 |
|      hbond=     0.0237367        noe=  1374.0117438       tDB=    39.8764022 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007767 --*
| E(kin)+E(poten)=      3320.738 E(kin)=      1710.373 temperature=   2491.169 |
|   E(poten)=  1610.3654470       grad=    11.8960977      ANGL=    39.7238584 |
|       BOND=     1.8993651       CDIH=    83.8196367      HBDA=     0.5480798 |
|       IMPR=   305.5609075        VDW=     0.0000000   eefxpot=  -249.5512767 |
|      hbond=     0.0237367        noe=  1387.4614634       tDB=    40.8796760 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40084 ---- delta_t= 0.0068335 --*
| E(kin)+E(poten)=      3301.269 E(kin)=      1714.981 temperature=   2497.880 |
|   E(poten)=  1586.2885344       grad=    12.1704369      ANGL=    41.6716688 |
|       BOND=     1.1444642       CDIH=    96.7741159      HBDA=     4.5793545 |
|       IMPR=   297.3937494        VDW=     0.0000000   eefxpot=  -205.3407381 |
|      hbond=     8.3716391        noe=  1300.2367732       tDB=    41.4575074 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068335 --*
| E(kin)+E(poten)=      3315.943 E(kin)=      1714.981 temperature=   2497.880 |
|   E(poten)=  1600.9626947       grad=    12.2260673      ANGL=    41.8092470 |
|       BOND=     1.1444642       CDIH=    96.7741159      HBDA=     4.5793545 |
|       IMPR=   299.8672821        VDW=     0.0000000   eefxpot=  -207.0486322 |
|      hbond=     8.3716391        noe=  1312.9646741       tDB=    42.5005500 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40126 ---- delta_t= 0.0058563 --*
| E(kin)+E(poten)=      3248.172 E(kin)=      1699.175 temperature=   2474.859 |
|   E(poten)=  1548.9969732       grad=    12.5039196      ANGL=    37.3974612 |
|       BOND=     0.8791565       CDIH=   110.5501247      HBDA=     7.1909866 |
|       IMPR=   332.1933518        VDW=     0.0000000   eefxpot=  -230.2437866 |
|      hbond=     4.4173499        noe=  1244.3690148       tDB=    42.2433144 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058563 --*
| E(kin)+E(poten)=      3262.387 E(kin)=      1699.175 temperature=   2474.859 |
|   E(poten)=  1563.2119167       grad=    12.5580775      ANGL=    37.5209272 |
|       BOND=     0.8791565       CDIH=   110.5501247      HBDA=     7.1909866 |
|       IMPR=   334.9562523        VDW=     0.0000000   eefxpot=  -232.1587577 |
|      hbond=     4.4173499        noe=  1256.5497558       tDB=    43.3061213 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40158 ---- delta_t= 0.0067284 --*
| E(kin)+E(poten)=      3182.681 E(kin)=      1695.853 temperature=   2470.021 |
|   E(poten)=  1486.8276930       grad=    11.8019485      ANGL=    40.9361492 |
|       BOND=     1.4264762       CDIH=    70.1025223      HBDA=     0.0599436 |
|       IMPR=   367.3922421        VDW=     0.0000000   eefxpot=  -275.4742134 |
|      hbond=     4.8158352        noe=  1234.3690596       tDB=    43.1996782 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067284 --*
| E(kin)+E(poten)=      3196.751 E(kin)=      1695.853 temperature=   2470.021 |
|   E(poten)=  1500.8972822       grad=    11.8647333      ANGL=    41.0713034 |
|       BOND=     1.4264762       CDIH=    70.1025223      HBDA=     0.0599436 |
|       IMPR=   370.4477933        VDW=     0.0000000   eefxpot=  -277.7652948 |
|      hbond=     4.8158352        noe=  1246.4521471       tDB=    44.2865559 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40344 ---- delta_t=  0.007528 --*
| E(kin)+E(poten)=      3181.760 E(kin)=      1673.476 temperature=   2437.428 |
|   E(poten)=  1508.2842473       grad=    12.5957742      ANGL=    39.0127486 |
|       BOND=     5.1264297       CDIH=    89.4112749      HBDA=     1.4124795 |
|       IMPR=   330.3497719        VDW=     0.0000000   eefxpot=  -252.7927823 |
|      hbond=    11.1517743        noe=  1239.5981975       tDB=    45.0143533 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007528 --*
| E(kin)+E(poten)=      3195.801 E(kin)=      1673.476 temperature=   2437.428 |
|   E(poten)=  1522.3247711       grad=    12.6536529      ANGL=    39.1415414 |
|       BOND=     5.1264297       CDIH=    89.4112749      HBDA=     1.4124795 |
|       IMPR=   333.0972948        VDW=     0.0000000   eefxpot=  -254.8952629 |
|      hbond=    11.1517743        noe=  1251.7323718       tDB=    46.1468676 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40223 ---- delta_t= 0.0064044 --*
| E(kin)+E(poten)=      3223.775 E(kin)=      1688.706 temperature=   2459.611 |
|   E(poten)=  1535.0692384       grad=    12.9135171      ANGL=    48.4744093 |
|       BOND=     0.5473909       CDIH=   115.1922719      HBDA=     1.8116512 |
|       IMPR=   289.4169405        VDW=     0.0000000   eefxpot=  -228.7652454 |
|      hbond=    12.7345392        noe=  1249.2157706       tDB=    46.4415102 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064044 --*
| E(kin)+E(poten)=      3237.836 E(kin)=      1688.706 temperature=   2459.611 |
|   E(poten)=  1549.1303137       grad=    12.9695188      ANGL=    48.6344497 |
|       BOND=     0.5473909       CDIH=   115.1922719      HBDA=     1.8116512 |
|       IMPR=   291.8240447        VDW=     0.0000000   eefxpot=  -230.6679045 |
|      hbond=    12.7345392        noe=  1261.4439228       tDB=    47.6099478 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40202 ---- delta_t= 0.0049781 --*
| E(kin)+E(poten)=      3159.972 E(kin)=      1661.952 temperature=   2420.643 |
|   E(poten)=  1498.0201250       grad=    11.9591363      ANGL=    44.2996272 |
|       BOND=     1.8692070       CDIH=   108.1506124      HBDA=     1.3377342 |
|       IMPR=   280.6038602        VDW=     0.0000000   eefxpot=  -269.9446874 |
|      hbond=     7.6797473        noe=  1276.5931178       tDB=    47.4309062 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049781 --*
| E(kin)+E(poten)=      3173.897 E(kin)=      1661.952 temperature=   2420.643 |
|   E(poten)=  1511.9448070       grad=    12.0099744      ANGL=    44.4458770 |
|       BOND=     1.8692070       CDIH=   108.1506124      HBDA=     1.3377342 |
|       IMPR=   282.9376620        VDW=     0.0000000   eefxpot=  -272.1898360 |
|      hbond=     7.6797473        noe=  1289.0895591       tDB=    48.6242440 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40243 ---- delta_t=  0.007237 --*
| E(kin)+E(poten)=      3200.318 E(kin)=      1630.981 temperature=   2375.534 |
|   E(poten)=  1569.3375207       grad=    14.0694867      ANGL=    46.9928720 |
|       BOND=     3.0174785       CDIH=   137.9674385      HBDA=     3.3412771 |
|       IMPR=   314.5787204        VDW=     0.0000000   eefxpot=  -267.0322300 |
|      hbond=    15.1677955        noe=  1267.2537065       tDB=    48.0504622 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007237 --*
| E(kin)+E(poten)=      3214.483 E(kin)=      1630.981 temperature=   2375.534 |
|   E(poten)=  1583.5019963       grad=    14.1213511      ANGL=    47.1480214 |
|       BOND=     3.0174785       CDIH=   137.9674385      HBDA=     3.3412771 |
|       IMPR=   317.1950635        VDW=     0.0000000   eefxpot=  -269.2531302 |
|      hbond=    15.1677955        noe=  1279.6586567       tDB=    49.2593952 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=     0.405 ---- delta_t= 0.0058025 --*
| E(kin)+E(poten)=      3142.067 E(kin)=      1655.282 temperature=   2410.928 |
|   E(poten)=  1486.7849079       grad=    12.1337063      ANGL=    43.7487369 |
|       BOND=     3.7750117       CDIH=    72.4167634      HBDA=     0.0000000 |
|       IMPR=   335.6008924        VDW=     0.0000000   eefxpot=  -253.2270806 |
|      hbond=     3.0063600        noe=  1232.6579031       tDB=    48.8063210 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058025 --*
| E(kin)+E(poten)=      3156.190 E(kin)=      1655.282 temperature=   2410.928 |
|   E(poten)=  1500.9085090       grad=    12.1939449      ANGL=    43.8931653 |
|       BOND=     3.7750117       CDIH=    72.4167634      HBDA=     0.0000000 |
|       IMPR=   338.3921765        VDW=     0.0000000   eefxpot=  -255.3332392 |
|      hbond=     3.0063600        noe=  1244.7240377       tDB=    50.0342337 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40394 ---- delta_t=  0.006335 --*
| E(kin)+E(poten)=      2997.599 E(kin)=      1623.812 temperature=   2365.092 |
|   E(poten)=  1373.7870895       grad=    11.7384326      ANGL=    39.9240240 |
|       BOND=     1.5835652       CDIH=    64.3938564      HBDA=     2.5120943 |
|       IMPR=   307.1150694        VDW=     0.0000000   eefxpot=  -257.7290810 |
|      hbond=     0.8071028        noe=  1164.8231120       tDB=    50.3573465 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006335 --*
| E(kin)+E(poten)=      3010.811 E(kin)=      1623.812 temperature=   2365.092 |
|   E(poten)=  1386.9987261       grad=    11.8009500      ANGL=    40.0558372 |
|       BOND=     1.5835652       CDIH=    64.3938564      HBDA=     2.5120943 |
|       IMPR=   309.6693447        VDW=     0.0000000   eefxpot=  -259.8726132 |
|      hbond=     0.8071028        noe=  1176.2252224       tDB=    51.6243163 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40427 ---- delta_t= 0.0061624 --*
| E(kin)+E(poten)=      2951.413 E(kin)=      1619.778 temperature=   2359.217 |
|   E(poten)=  1331.6347296       grad=    11.4376449      ANGL=    41.3463888 |
|       BOND=     0.9682014       CDIH=    66.5956728      HBDA=     1.2962176 |
|       IMPR=   284.6633735        VDW=     0.0000000   eefxpot=  -269.7516821 |
|      hbond=     9.2440509        noe=  1144.9966870       tDB=    52.2758196 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061624 --*
| E(kin)+E(poten)=      2964.197 E(kin)=      1619.778 temperature=   2359.217 |
|   E(poten)=  1344.4186166       grad=    11.4942954      ANGL=    41.4828854 |
|       BOND=     0.9682014       CDIH=    66.5956728      HBDA=     1.2962176 |
|       IMPR=   287.0309487        VDW=     0.0000000   eefxpot=  -271.9952352 |
|      hbond=     9.2440509        noe=  1156.2048404       tDB=    53.5910344 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40429 ---- delta_t= 0.0060116 --*
| E(kin)+E(poten)=      2914.585 E(kin)=      1602.802 temperature=   2334.490 |
|   E(poten)=  1311.7830520       grad=    13.5034249      ANGL=    52.9123266 |
|       BOND=     1.3695577       CDIH=    81.9846827      HBDA=     1.2654049 |
|       IMPR=   260.5258030        VDW=     0.0000000   eefxpot=  -196.6165938 |
|      hbond=     2.3602913        noe=  1054.4220578       tDB=    53.5595218 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060116 --*
| E(kin)+E(poten)=      2926.960 E(kin)=      1602.802 temperature=   2334.490 |
|   E(poten)=  1324.1583367       grad=    13.5728393      ANGL=    53.0870171 |
|       BOND=     1.3695577       CDIH=    81.9846827      HBDA=     1.2654049 |
|       IMPR=   262.6926249        VDW=     0.0000000   eefxpot=  -198.2518757 |
|      hbond=     2.3602913        noe=  1064.7435897       tDB=    54.9070441 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40154 ---- delta_t= 0.0063388 --*
| E(kin)+E(poten)=      2857.155 E(kin)=      1614.891 temperature=   2352.099 |
|   E(poten)=  1242.2638982       grad=    12.3699898      ANGL=    44.5577127 |
|       BOND=     4.1406042       CDIH=    79.5606837      HBDA=     0.6109019 |
|       IMPR=   297.7031828        VDW=     0.0000000   eefxpot=  -313.3358082 |
|      hbond=     3.7908892        noe=  1070.6127639       tDB=    54.6229679 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063388 --*
| E(kin)+E(poten)=      2869.026 E(kin)=      1614.891 temperature=   2352.099 |
|   E(poten)=  1254.1353745       grad=    12.4289888      ANGL=    44.7048200 |
|       BOND=     4.1406042       CDIH=    79.5606837      HBDA=     0.6109019 |
|       IMPR=   300.1791840        VDW=     0.0000000   eefxpot=  -315.9418262 |
|      hbond=     3.7908892        noe=  1081.0928768       tDB=    55.9972409 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40111 ---- delta_t= 0.0062295 --*
| E(kin)+E(poten)=      2835.329 E(kin)=      1601.192 temperature=   2332.146 |
|   E(poten)=  1234.1368469       grad=    12.1273265      ANGL=    40.2666121 |
|       BOND=     0.7195535       CDIH=    87.0349984      HBDA=     2.9366825 |
|       IMPR=   321.1261127        VDW=     0.0000000   eefxpot=  -307.2425002 |
|      hbond=     3.1384965        noe=  1030.6137067       tDB=    55.5431848 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062295 --*
| E(kin)+E(poten)=      2847.063 E(kin)=      1601.192 temperature=   2332.146 |
|   E(poten)=  1245.8710216       grad=    12.1848911      ANGL=    40.3995505 |
|       BOND=     0.7195535       CDIH=    87.0349984      HBDA=     2.9366825 |
|       IMPR=   323.7970053        VDW=     0.0000000   eefxpot=  -309.7979190 |
|      hbond=     3.1384965        noe=  1040.7020310       tDB=    56.9406230 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40175 ---- delta_t= 0.0057777 --*
| E(kin)+E(poten)=      2753.936 E(kin)=      1585.338 temperature=   2309.054 |
|   E(poten)=  1168.5980505       grad=    12.7921349      ANGL=    42.5319036 |
|       BOND=     4.5041333       CDIH=    84.2404513      HBDA=     1.2871822 |
|       IMPR=   332.3057228        VDW=     0.0000000   eefxpot=  -364.9291693 |
|      hbond=    11.5076140        noe=  1000.3133174       tDB=    56.8368953 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057777 --*
| E(kin)+E(poten)=      2765.027 E(kin)=      1585.338 temperature=   2309.054 |
|   E(poten)=  1179.6890702       grad=    12.8482737      ANGL=    42.6723174 |
|       BOND=     4.5041333       CDIH=    84.2404513      HBDA=     1.2871822 |
|       IMPR=   335.0694945        VDW=     0.0000000   eefxpot=  -367.9642687 |
|      hbond=    11.5076140        noe=  1010.1052809       tDB=    58.2668652 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40024 ---- delta_t= 0.0055743 --*
| E(kin)+E(poten)=      2726.149 E(kin)=      1567.131 temperature=   2282.536 |
|   E(poten)=  1159.0178547       grad=    12.0412803      ANGL=    45.0432348 |
|       BOND=     4.1672863       CDIH=    62.0035610      HBDA=     2.4180792 |
|       IMPR=   274.1417301        VDW=     0.0000000   eefxpot=  -234.1363734 |
|      hbond=     3.4919242        noe=   943.7129217       tDB=    58.1754907 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055743 --*
| E(kin)+E(poten)=      2737.332 E(kin)=      1567.131 temperature=   2282.536 |
|   E(poten)=  1170.2007617       grad=    12.1037446      ANGL=    45.1919426 |
|       BOND=     4.1672863       CDIH=    62.0035610      HBDA=     2.4180792 |
|       IMPR=   276.4217627        VDW=     0.0000000   eefxpot=  -236.0836820 |
|      hbond=     3.4919242        noe=   952.9507367       tDB=    59.6391510 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40175 ---- delta_t=   0.00631 --*
| E(kin)+E(poten)=      2656.457 E(kin)=      1567.265 temperature=   2282.731 |
|   E(poten)=  1089.1919760       grad=    11.9128804      ANGL=    47.6683280 |
|       BOND=     0.4582339       CDIH=    71.0399942      HBDA=     2.9835376 |
|       IMPR=   237.9265796        VDW=     0.0000000   eefxpot=  -355.0246518 |
|      hbond=     9.8931712        noe=  1014.0111145       tDB=    60.2356688 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00631 --*
| E(kin)+E(poten)=      2667.081 E(kin)=      1567.265 temperature=   2282.731 |
|   E(poten)=  1099.8167969       grad=    11.9651021      ANGL=    47.8257038 |
|       BOND=     0.4582339       CDIH=    71.0399942      HBDA=     2.9835376 |
|       IMPR=   239.9054967        VDW=     0.0000000   eefxpot=  -357.9775137 |
|      hbond=     9.8931712        noe=  1023.9370198       tDB=    61.7511535 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40026 ---- delta_t= 0.0065914 --*
| E(kin)+E(poten)=      2606.084 E(kin)=      1557.640 temperature=   2268.713 |
|   E(poten)=  1048.4440162       grad=    11.9636349      ANGL=    38.5870622 |
|       BOND=     5.9156419       CDIH=   103.8742188      HBDA=     0.4649505 |
|       IMPR=   236.3705895        VDW=     0.0000000   eefxpot=  -349.8049078 |
|      hbond=     3.0815390        noe=   948.4376121       tDB=    61.5173099 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065914 --*
| E(kin)+E(poten)=      2616.100 E(kin)=      1557.640 temperature=   2268.713 |
|   E(poten)=  1058.4597173       grad=    12.0121677      ANGL=    38.7144563 |
|       BOND=     5.9156419       CDIH=   103.8742188      HBDA=     0.4649505 |
|       IMPR=   238.3365138        VDW=     0.0000000   eefxpot=  -352.7142797 |
|      hbond=     3.0815390        noe=   957.7216343       tDB=    63.0650424 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4067 ---- delta_t= 0.0070868 --*
| E(kin)+E(poten)=      2543.732 E(kin)=      1541.716 temperature=   2245.520 |
|   E(poten)=  1002.0151644       grad=    11.2026183      ANGL=    49.7814756 |
|       BOND=     1.0156652       CDIH=    41.9949828      HBDA=     2.9263006 |
|       IMPR=   285.5605773        VDW=     0.0000000   eefxpot=  -327.4815842 |
|      hbond=     0.7107468        noe=   883.8999646       tDB=    63.6070357 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070868 --*
| E(kin)+E(poten)=      2553.800 E(kin)=      1541.716 temperature=   2245.520 |
|   E(poten)=  1012.0835001       grad=    11.2665814      ANGL=    49.9458258 |
|       BOND=     1.0156652       CDIH=    41.9949828      HBDA=     2.9263006 |
|       IMPR=   287.9355250        VDW=     0.0000000   eefxpot=  -330.2051801 |
|      hbond=     0.7107468        noe=   892.5522728       tDB=    65.2073612 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40521 ---- delta_t= 0.0052951 --*
| E(kin)+E(poten)=      2499.394 E(kin)=      1547.998 temperature=   2254.669 |
|   E(poten)=   951.3962234       grad=    12.2548719      ANGL=    41.2488019 |
|       BOND=    11.8292870       CDIH=    85.5252155      HBDA=     1.8303777 |
|       IMPR=   251.3927789        VDW=     0.0000000   eefxpot=  -368.5157819 |
|      hbond=     7.7263849        noe=   855.4801230       tDB=    64.8790362 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052951 --*
| E(kin)+E(poten)=      2508.563 E(kin)=      1547.998 temperature=   2254.669 |
|   E(poten)=   960.5647321       grad=    12.3048644      ANGL=    41.3849789 |
|       BOND=    11.8292870       CDIH=    85.5252155      HBDA=     1.8303777 |
|       IMPR=   253.4836650        VDW=     0.0000000   eefxpot=  -371.5808043 |
|      hbond=     7.7263849        noe=   863.8542835       tDB=    66.5113438 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40065 ---- delta_t= 0.0061134 --*
| E(kin)+E(poten)=      2539.847 E(kin)=      1533.086 temperature=   2232.949 |
|   E(poten)=  1006.7609690       grad=    12.2465795      ANGL=    40.3996159 |
|       BOND=     5.9953252       CDIH=    98.0401270      HBDA=     1.8426519 |
|       IMPR=   255.3748198        VDW=     0.0000000   eefxpot=  -317.0880307 |
|      hbond=     6.2357611        noe=   849.6772434       tDB=    66.2834555 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061134 --*
| E(kin)+E(poten)=      2549.452 E(kin)=      1533.086 temperature=   2232.949 |
|   E(poten)=  1016.3659790       grad=    12.2999057      ANGL=    40.5329995 |
|       BOND=     5.9953252       CDIH=    98.0401270      HBDA=     1.8426519 |
|       IMPR=   257.4987845        VDW=     0.0000000   eefxpot=  -319.7252672 |
|      hbond=     6.2357611        noe=   857.9945003       tDB=    67.9510968 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40565 ---- delta_t= 0.0059198 --*
| E(kin)+E(poten)=      2460.213 E(kin)=      1549.897 temperature=   2257.434 |
|   E(poten)=   910.3164477       grad=    11.9971998      ANGL=    47.4185251 |
|       BOND=     3.6154041       CDIH=    74.4195199      HBDA=     1.6810422 |
|       IMPR=   251.5300821        VDW=     0.0000000   eefxpot=  -385.5615977 |
|      hbond=     3.0464768        noe=   845.7697062       tDB=    68.3972890 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059198 --*
| E(kin)+E(poten)=      2469.255 E(kin)=      1549.897 temperature=   2257.434 |
|   E(poten)=   919.3581408       grad=    12.0528144      ANGL=    47.5750668 |
|       BOND=     3.6154041       CDIH=    74.4195199      HBDA=     1.6810422 |
|       IMPR=   253.6221047        VDW=     0.0000000   eefxpot=  -388.7683854 |
|      hbond=     3.0464768        noe=   854.0487781       tDB=    70.1181337 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40245 ---- delta_t= 0.0071093 --*
| E(kin)+E(poten)=      2489.025 E(kin)=      1506.991 temperature=   2194.942 |
|   E(poten)=   982.0337177       grad=    12.0647037      ANGL=    37.5666846 |
|       BOND=     1.1614427       CDIH=    86.1593357      HBDA=     1.4624952 |
|       IMPR=   307.3763505        VDW=     0.0000000   eefxpot=  -366.5312679 |
|      hbond=     0.7134519        noe=   843.6615318       tDB=    70.4636932 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071093 --*
| E(kin)+E(poten)=      2498.688 E(kin)=      1506.991 temperature=   2194.942 |
|   E(poten)=   991.6969282       grad=    12.1250796      ANGL=    37.6907093 |
|       BOND=     1.1614427       CDIH=    86.1593357      HBDA=     1.4624952 |
|       IMPR=   309.9327243        VDW=     0.0000000   eefxpot=  -369.5796187 |
|      hbond=     0.7134519        noe=   851.9198725       tDB=    72.2365154 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40522 ---- delta_t= 0.0052808 --*
| E(kin)+E(poten)=      2388.870 E(kin)=      1519.919 temperature=   2213.771 |
|   E(poten)=   868.9514849       grad=    11.9849068      ANGL=    31.8037635 |
|       BOND=     3.3137917       CDIH=    76.6887457      HBDA=     2.0108227 |
|       IMPR=   305.8656242        VDW=     0.0000000   eefxpot=  -373.6281608 |
|      hbond=     2.5211553        noe=   748.5147474       tDB=    71.8609951 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052808 --*
| E(kin)+E(poten)=      2397.547 E(kin)=      1519.919 temperature=   2213.771 |
|   E(poten)=   877.6279967       grad=    12.0473127      ANGL=    31.9087666 |
|       BOND=     3.3137917       CDIH=    76.6887457      HBDA=     2.0108227 |
|       IMPR=   308.4096489        VDW=     0.0000000   eefxpot=  -376.7357976 |
|      hbond=     2.5211553        noe=   755.8419068       tDB=    73.6689565 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40192 ---- delta_t= 0.0068977 --*
| E(kin)+E(poten)=      2408.440 E(kin)=      1503.980 temperature=   2190.556 |
|   E(poten)=   904.4601762       grad=    12.8107032      ANGL=    39.8173320 |
|       BOND=     4.8291130       CDIH=   103.4191648      HBDA=     3.1191352 |
|       IMPR=   311.7035849        VDW=     0.0000000   eefxpot=  -415.9671427 |
|      hbond=     0.6177992        noe=   783.6971123       tDB=    73.2240776 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068977 --*
| E(kin)+E(poten)=      2417.218 E(kin)=      1503.980 temperature=   2190.556 |
|   E(poten)=   913.2381994       grad=    12.8677064      ANGL=    39.9487825 |
|       BOND=     4.8291130       CDIH=   103.4191648      HBDA=     3.1191352 |
|       IMPR=   314.2959429        VDW=     0.0000000   eefxpot=  -419.4266338 |
|      hbond=     0.6177992        noe=   791.3685555       tDB=    75.0663400 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40691 ---- delta_t= 0.0070957 --*
| E(kin)+E(poten)=      2388.226 E(kin)=      1484.513 temperature=   2162.203 |
|   E(poten)=   903.7128724       grad=    12.2909475      ANGL=    36.5330330 |
|       BOND=     3.6021900       CDIH=    94.0128572      HBDA=     2.6893031 |
|       IMPR=   239.7692633        VDW=     0.0000000   eefxpot=  -399.1789114 |
|      hbond=     2.7609886        noe=   848.3948641       tDB=    75.1292845 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070957 --*
| E(kin)+E(poten)=      2397.216 E(kin)=      1484.513 temperature=   2162.203 |
|   E(poten)=   912.7026094       grad=    12.3428058      ANGL=    36.6536434 |
|       BOND=     3.6021900       CDIH=    94.0128572      HBDA=     2.6893031 |
|       IMPR=   241.7634573        VDW=     0.0000000   eefxpot=  -402.4989373 |
|      hbond=     2.7609886        noe=   856.6996257       tDB=    77.0194815 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40125 ---- delta_t= 0.0061731 --*
| E(kin)+E(poten)=      2391.665 E(kin)=      1500.786 temperature=   2185.903 |
|   E(poten)=   890.8791628       grad=    11.7096831      ANGL=    46.7065626 |
|       BOND=     2.3412117       CDIH=    58.2961587      HBDA=     0.0940833 |
|       IMPR=   266.3300015        VDW=     0.0000000   eefxpot=  -383.7424887 |
|      hbond=     4.3423959        noe=   819.7930022       tDB=    76.7182356 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061731 --*
| E(kin)+E(poten)=      2400.797 E(kin)=      1500.786 temperature=   2185.903 |
|   E(poten)=   900.0118075       grad=    11.7715880      ANGL=    46.8607696 |
|       BOND=     2.3412117       CDIH=    58.2961587      HBDA=     0.0940833 |
|       IMPR=   268.5450572        VDW=     0.0000000   eefxpot=  -386.9340591 |
|      hbond=     4.3423959        noe=   827.8177604       tDB=    78.6484300 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40185 ---- delta_t= 0.0065621 --*
| E(kin)+E(poten)=      2310.774 E(kin)=      1466.066 temperature=   2135.334 |
|   E(poten)=   844.7086595       grad=    12.1427282      ANGL=    36.0968514 |
|       BOND=     6.4584592       CDIH=    71.6950916      HBDA=     3.5603806 |
|       IMPR=   273.4532072        VDW=     0.0000000   eefxpot=  -438.2346665 |
|      hbond=     4.7347864        noe=   808.4509465       tDB=    78.4936032 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065621 --*
| E(kin)+E(poten)=      2319.411 E(kin)=      1466.066 temperature=   2135.334 |
|   E(poten)=   853.3457857       grad=    12.2023186      ANGL=    36.2160226 |
|       BOND=     6.4584592       CDIH=    71.6950916      HBDA=     3.5603806 |
|       IMPR=   275.7276391        VDW=     0.0000000   eefxpot=  -441.8796591 |
|      hbond=     4.7347864        noe=   816.3646175       tDB=    80.4684479 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40366 ---- delta_t= 0.0053235 --*
| E(kin)+E(poten)=      2357.381 E(kin)=      1462.934 temperature=   2130.772 |
|   E(poten)=   894.4469079       grad=    11.7340458      ANGL=    36.2369701 |
|       BOND=     0.7524836       CDIH=    77.7272972      HBDA=     3.5528937 |
|       IMPR=   254.3654776        VDW=     0.0000000   eefxpot=  -415.4602991 |
|      hbond=     3.4599041        noe=   852.6528429       tDB=    81.1593378 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053235 --*
| E(kin)+E(poten)=      2366.549 E(kin)=      1462.934 temperature=   2130.772 |
|   E(poten)=   903.6151667       grad=    11.7929746      ANGL=    36.3566024 |
|       BOND=     0.7524836       CDIH=    77.7272972      HBDA=     3.5528937 |
|       IMPR=   256.4810218        VDW=     0.0000000   eefxpot=  -418.9156605 |
|      hbond=     3.4599041        noe=   860.9993760       tDB=    83.2012483 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40435 ---- delta_t= 0.0064074 --*
| E(kin)+E(poten)=      2279.197 E(kin)=      1453.445 temperature=   2116.952 |
|   E(poten)=   825.7522451       grad=    11.1275421      ANGL=    36.8448347 |
|       BOND=     4.6331147       CDIH=    71.5899229      HBDA=     0.8628492 |
|       IMPR=   277.2264980        VDW=     0.0000000   eefxpot=  -471.2004563 |
|      hbond=    10.7662189        noe=   812.3454276       tDB=    82.6838353 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064074 --*
| E(kin)+E(poten)=      2287.738 E(kin)=      1453.445 temperature=   2116.952 |
|   E(poten)=   834.2926683       grad=    11.1860045      ANGL=    36.9664774 |
|       BOND=     4.6331147       CDIH=    71.5899229      HBDA=     0.8628492 |
|       IMPR=   279.5322192        VDW=     0.0000000   eefxpot=  -475.1194788 |
|      hbond=    10.7662189        noe=   820.2972356       tDB=    84.7641091 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40288 ---- delta_t= 0.0063996 --*
| E(kin)+E(poten)=      2239.929 E(kin)=      1433.799 temperature=   2088.337 |
|   E(poten)=   806.1300310       grad=    12.1553536      ANGL=    47.1918324 |
|       BOND=     1.4952807       CDIH=    92.4304673      HBDA=     3.7372972 |
|       IMPR=   231.7911151        VDW=     0.0000000   eefxpot=  -456.5210258 |
|      hbond=     8.1280535        noe=   792.8188327       tDB=    85.0581780 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063996 --*
| E(kin)+E(poten)=      2248.116 E(kin)=      1433.799 temperature=   2088.337 |
|   E(poten)=   814.3174558       grad=    12.2099482      ANGL=    47.3476302 |
|       BOND=     1.4952807       CDIH=    92.4304673      HBDA=     3.7372972 |
|       IMPR=   233.7189419        VDW=     0.0000000   eefxpot=  -460.3179509 |
|      hbond=     8.1280535        noe=   800.5795609       tDB=    87.1981749 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40578 ---- delta_t= 0.0059882 --*
| E(kin)+E(poten)=      2172.726 E(kin)=      1431.038 temperature=   2084.316 |
|   E(poten)=   741.6873631       grad=    11.7573826      ANGL=    51.7728340 |
|       BOND=     0.1685929       CDIH=    77.0599291      HBDA=     2.3050637 |
|       IMPR=   209.4686310        VDW=     0.0000000   eefxpot=  -435.3829449 |
|      hbond=    18.4517475        noe=   730.6545610       tDB=    87.1889487 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059882 --*
| E(kin)+E(poten)=      2180.364 E(kin)=      1431.038 temperature=   2084.316 |
|   E(poten)=   749.3252095       grad=    11.8115516      ANGL=    51.9437567 |
|       BOND=     0.1685929       CDIH=    77.0599291      HBDA=     2.3050637 |
|       IMPR=   211.2107609        VDW=     0.0000000   eefxpot=  -439.0039818 |
|      hbond=    18.4517475        noe=   737.8067723       tDB=    89.3825681 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40414 ---- delta_t= 0.0062345 --*
| E(kin)+E(poten)=      2148.213 E(kin)=      1431.097 temperature=   2084.401 |
|   E(poten)=   717.1166532       grad=    10.9621309      ANGL=    50.1735860 |
|       BOND=     2.7698375       CDIH=    53.1239890      HBDA=     1.5367912 |
|       IMPR=   211.5611884        VDW=     0.0000000   eefxpot=  -428.4762658 |
|      hbond=     6.5316298        noe=   730.1141102       tDB=    89.7817869 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062345 --*
| E(kin)+E(poten)=      2155.981 E(kin)=      1431.097 temperature=   2084.401 |
|   E(poten)=   724.8839838       grad=    11.0199203      ANGL=    50.3392370 |
|       BOND=     2.7698375       CDIH=    53.1239890      HBDA=     1.5367912 |
|       IMPR=   213.3208128        VDW=     0.0000000   eefxpot=  -432.0400447 |
|      hbond=     6.5316298        noe=   737.2610836       tDB=    92.0406475 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40416 ---- delta_t= 0.0065054 --*
| E(kin)+E(poten)=      2237.729 E(kin)=      1382.909 temperature=   2014.215 |
|   E(poten)=   854.8200468       grad=    12.5467399      ANGL=    49.5053043 |
|       BOND=    16.3876393       CDIH=    72.7533510      HBDA=     0.2209678 |
|       IMPR=   259.5683764        VDW=     0.0000000   eefxpot=  -434.1167598 |
|      hbond=    15.2885451        noe=   783.4750928       tDB=    91.7375298 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065054 --*
| E(kin)+E(poten)=      2246.418 E(kin)=      1382.909 temperature=   2014.215 |
|   E(poten)=   863.5091247       grad=    12.6001642      ANGL=    49.6687381 |
|       BOND=    16.3876393       CDIH=    72.7533510      HBDA=     0.2209678 |
|       IMPR=   261.7271534        VDW=     0.0000000   eefxpot=  -437.7272200 |
|      hbond=    15.2885451        noe=   791.1443878       tDB=    94.0455621 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40131 ---- delta_t= 0.0068758 --*
| E(kin)+E(poten)=      2221.076 E(kin)=      1435.901 temperature=   2091.399 |
|   E(poten)=   785.1747739       grad=    11.7732274      ANGL=    41.2113491 |
|       BOND=    14.1606724       CDIH=    52.9558198      HBDA=     1.4180135 |
|       IMPR=   265.3120925        VDW=     0.0000000   eefxpot=  -458.0665009 |
|      hbond=     3.2230534        noe=   770.5796669       tDB=    94.3806071 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068758 --*
| E(kin)+E(poten)=      2229.526 E(kin)=      1435.901 temperature=   2091.399 |
|   E(poten)=   793.6251718       grad=    11.8308511      ANGL=    41.3474125 |
|       BOND=    14.1606724       CDIH=    52.9558198      HBDA=     1.4180135 |
|       IMPR=   267.5187595        VDW=     0.0000000   eefxpot=  -461.8763544 |
|      hbond=     3.2230534        noe=   778.1226306       tDB=    96.7551646 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=    0.4041 ---- delta_t= 0.0059248 --*
| E(kin)+E(poten)=      2183.705 E(kin)=      1397.505 temperature=   2035.475 |
|   E(poten)=   786.1999959       grad=    11.6546531      ANGL=    38.9238637 |
|       BOND=     1.4789559       CDIH=    75.2424255      HBDA=     0.1698244 |
|       IMPR=   229.4606729        VDW=     0.0000000   eefxpot=  -434.9595207 |
|      hbond=     3.5207279        noe=   775.9148288       tDB=    96.4482175 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059248 --*
| E(kin)+E(poten)=      2192.147 E(kin)=      1397.505 temperature=   2035.475 |
|   E(poten)=   794.6412875       grad=    11.7118867      ANGL=    39.0523634 |
|       BOND=     1.4789559       CDIH=    75.2424255      HBDA=     0.1698244 |
|       IMPR=   231.3691265        VDW=     0.0000000   eefxpot=  -438.5771344 |
|      hbond=     3.5207279        noe=   783.5102074       tDB=    98.8747909 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40287 ---- delta_t= 0.0054205 --*
| E(kin)+E(poten)=      2241.358 E(kin)=      1374.330 temperature=   2001.721 |
|   E(poten)=   867.0271740       grad=    12.3720307      ANGL=    49.5933023 |
|       BOND=     6.7707059       CDIH=    71.1605411      HBDA=     2.8721945 |
|       IMPR=   244.1939856        VDW=     0.0000000   eefxpot=  -409.7871261 |
|      hbond=     5.5215189        noe=   797.5029198       tDB=    99.1991319 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054205 --*
| E(kin)+E(poten)=      2250.446 E(kin)=      1374.330 temperature=   2001.721 |
|   E(poten)=   876.1160349       grad=    12.4323326      ANGL=    49.7570345 |
|       BOND=     6.7707059       CDIH=    71.1605411      HBDA=     2.8721945 |
|       IMPR=   246.2249034        VDW=     0.0000000   eefxpot=  -413.1952525 |
|      hbond=     5.5215189        noe=   805.3094623       tDB=   101.6949269 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40075 ---- delta_t= 0.0060617 --*
| E(kin)+E(poten)=      2210.603 E(kin)=      1393.682 temperature=   2029.906 |
|   E(poten)=   816.9213706       grad=    11.0813997      ANGL=    34.1899126 |
|       BOND=     2.8653732       CDIH=    47.0852709      HBDA=     0.8808192 |
|       IMPR=   264.9716389        VDW=     0.0000000   eefxpot=  -485.5522972 |
|      hbond=    12.0354887        noe=   839.6320044       tDB=   100.8131599 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060617 --*
| E(kin)+E(poten)=      2219.637 E(kin)=      1393.682 temperature=   2029.906 |
|   E(poten)=   825.9549760       grad=    11.1466297      ANGL=    34.3027898 |
|       BOND=     2.8653732       CDIH=    47.0852709      HBDA=     0.8808192 |
|       IMPR=   267.1754309        VDW=     0.0000000   eefxpot=  -489.5906776 |
|      hbond=    12.0354887        noe=   847.8509317       tDB=   103.3495492 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40496 ---- delta_t= 0.0069557 --*
| E(kin)+E(poten)=      2217.110 E(kin)=      1389.837 temperature=   2024.306 |
|   E(poten)=   827.2727944       grad=    12.3451718      ANGL=    38.5287972 |
|       BOND=    12.3318747       CDIH=    72.1488081      HBDA=     3.2206410 |
|       IMPR=   219.0050003        VDW=     0.0000000   eefxpot=  -473.5868486 |
|      hbond=    18.0354178        noe=   833.2363670       tDB=   104.3527368 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069557 --*
| E(kin)+E(poten)=      2225.902 E(kin)=      1389.837 temperature=   2024.306 |
|   E(poten)=   836.0645119       grad=    12.3976864      ANGL=    38.6559970 |
|       BOND=    12.3318747       CDIH=    72.1488081      HBDA=     3.2206410 |
|       IMPR=   220.8264982        VDW=     0.0000000   eefxpot=  -477.5257424 |
|      hbond=    18.0354178        noe=   841.3928325       tDB=   106.9781849 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40589 ---- delta_t= 0.0057484 --*
| E(kin)+E(poten)=      2293.421 E(kin)=      1344.513 temperature=   1958.292 |
|   E(poten)=   948.9079650       grad=    12.7771302      ANGL=    55.5066149 |
|       BOND=     7.4071850       CDIH=    54.2168579      HBDA=     2.2889481 |
|       IMPR=   260.7390516        VDW=     0.0000000   eefxpot=  -375.1226678 |
|      hbond=    10.4271781        noe=   826.8586036       tDB=   106.5861935 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057484 --*
| E(kin)+E(poten)=      2303.429 E(kin)=      1344.513 temperature=   1958.292 |
|   E(poten)=   958.9154396       grad=    12.8428672      ANGL=    55.6898700 |
|       BOND=     7.4071850       CDIH=    54.2168579      HBDA=     2.2889481 |
|       IMPR=   262.9076236        VDW=     0.0000000   eefxpot=  -378.2425706 |
|      hbond=    10.4271781        noe=   834.9525291       tDB=   109.2678184 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40006 ---- delta_t= 0.0065134 --*
| E(kin)+E(poten)=      2230.424 E(kin)=      1352.191 temperature=   1969.474 |
|   E(poten)=   878.2326912       grad=    12.2330727      ANGL=    41.2366453 |
|       BOND=    13.3004927       CDIH=    53.8471896      HBDA=     0.1477034 |
|       IMPR=   270.8982590        VDW=     0.0000000   eefxpot=  -480.5347761 |
|      hbond=    15.8385212        noe=   855.3275173       tDB=   108.1711388 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065134 --*
| E(kin)+E(poten)=      2239.910 E(kin)=      1352.191 temperature=   1969.474 |
|   E(poten)=   887.7194009       grad=    12.2967817      ANGL=    41.3727829 |
|       BOND=    13.3004927       CDIH=    53.8471896      HBDA=     0.1477034 |
|       IMPR=   273.1513361        VDW=     0.0000000   eefxpot=  -484.5314126 |
|      hbond=    15.8385212        noe=   863.7001433       tDB=   110.8926443 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40017 ---- delta_t= 0.0057998 --*
| E(kin)+E(poten)=      2253.868 E(kin)=      1342.727 temperature=   1955.690 |
|   E(poten)=   911.1414685       grad=    12.7777852      ANGL=    48.1548999 |
|       BOND=     1.6682048       CDIH=    68.4384053      HBDA=     1.3612379 |
|       IMPR=   268.2442675        VDW=     0.0000000   eefxpot=  -434.7948315 |
|      hbond=     4.0564046        noe=   842.5151395       tDB=   111.4977405 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057998 --*
| E(kin)+E(poten)=      2263.694 E(kin)=      1342.727 temperature=   1955.690 |
|   E(poten)=   920.9675185       grad=    12.8467590      ANGL=    48.3138856 |
|       BOND=     1.6682048       CDIH=    68.4384053      HBDA=     1.3612379 |
|       IMPR=   270.4753250        VDW=     0.0000000   eefxpot=  -438.4111335 |
|      hbond=     4.0564046        noe=   850.7622385       tDB=   114.3029502 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40414 ---- delta_t= 0.0071291 --*
| E(kin)+E(poten)=      2172.037 E(kin)=      1313.875 temperature=   1913.666 |
|   E(poten)=   858.1629007       grad=    12.3886150      ANGL=    55.7725289 |
|       BOND=     5.5417912       CDIH=    65.7273888      HBDA=     3.0274681 |
|       IMPR=   239.6383758        VDW=     0.0000000   eefxpot=  -489.2003190 |
|      hbond=     4.1435505        noe=   860.3181321       tDB=   113.1939844 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071291 --*
| E(kin)+E(poten)=      2181.415 E(kin)=      1313.875 temperature=   1913.666 |
|   E(poten)=   867.5408354       grad=    12.4483535      ANGL=    55.9566536 |
|       BOND=     5.5417912       CDIH=    65.7273888      HBDA=     3.0274681 |
|       IMPR=   241.6314220        VDW=     0.0000000   eefxpot=  -493.2689448 |
|      hbond=     4.1435505        noe=   868.7396373       tDB=   116.0418687 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40191 ---- delta_t= 0.0063705 --*
| E(kin)+E(poten)=      2200.269 E(kin)=      1324.177 temperature=   1928.673 |
|   E(poten)=   876.0910504       grad=    12.8561780      ANGL=    44.3537532 |
|       BOND=     1.6925126       CDIH=    97.5574379      HBDA=     0.6280089 |
|       IMPR=   235.0332239        VDW=     0.0000000   eefxpot=  -485.0548070 |
|      hbond=     2.7181946        noe=   862.5105524       tDB=   116.6521740 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063705 --*
| E(kin)+E(poten)=      2209.713 E(kin)=      1324.177 temperature=   1928.673 |
|   E(poten)=   885.5358204       grad=    12.9137359      ANGL=    44.5001850 |
|       BOND=     1.6925126       CDIH=    97.5574379      HBDA=     0.6280089 |
|       IMPR=   236.9880884        VDW=     0.0000000   eefxpot=  -489.0892003 |
|      hbond=     2.7181946        noe=   870.9535048       tDB=   119.5870885 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40655 ---- delta_t= 0.0079618 --*
| E(kin)+E(poten)=      2226.760 E(kin)=      1317.865 temperature=   1919.478 |
|   E(poten)=   908.8954504       grad=    12.3482717      ANGL=    50.4541233 |
|       BOND=     2.6414308       CDIH=    78.6032621      HBDA=     0.0470631 |
|       IMPR=   224.6003135        VDW=     0.0000000   eefxpot=  -537.4195776 |
|      hbond=    16.7074401        noe=   953.6148585       tDB=   119.6465364 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0079618 --*
| E(kin)+E(poten)=      2236.670 E(kin)=      1317.865 temperature=   1919.478 |
|   E(poten)=   918.8052297       grad=    12.4070836      ANGL=    50.6206985 |
|       BOND=     2.6414308       CDIH=    78.6032621      HBDA=     0.0470631 |
|       IMPR=   226.4683073        VDW=     0.0000000   eefxpot=  -541.8892794 |
|      hbond=    16.7074401        noe=   962.9495681       tDB=   122.6567391 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40078 ---- delta_t= 0.0063627 --*
| E(kin)+E(poten)=      2182.595 E(kin)=      1315.958 temperature=   1916.701 |
|   E(poten)=   866.6370868       grad=    12.6175884      ANGL=    50.8242877 |
|       BOND=     5.8347148       CDIH=    66.0057878      HBDA=     0.5804007 |
|       IMPR=   231.2576817        VDW=     0.0000000   eefxpot=  -484.8368159 |
|      hbond=    26.8932185        noe=   847.7098994       tDB=   122.3679120 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063627 --*
| E(kin)+E(poten)=      2192.031 E(kin)=      1315.958 temperature=   1916.701 |
|   E(poten)=   876.0726241       grad=    12.6807708      ANGL=    50.9920780 |
|       BOND=     5.8347148       CDIH=    66.0057878      HBDA=     0.5804007 |
|       IMPR=   233.1810616        VDW=     0.0000000   eefxpot=  -488.8692242 |
|      hbond=    26.8932185        noe=   856.0079807       tDB=   125.4466060 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40472 ---- delta_t= 0.0075572 --*
| E(kin)+E(poten)=      2114.044 E(kin)=      1314.356 temperature=   1914.368 |
|   E(poten)=   799.6879262       grad=    12.3860583      ANGL=    51.9270583 |
|       BOND=     5.2325256       CDIH=    70.3001966      HBDA=     5.3308956 |
|       IMPR=   214.2577050        VDW=     0.0000000   eefxpot=  -481.3965904 |
|      hbond=    13.2910127        noe=   794.7460779       tDB=   125.9990450 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075572 --*
| E(kin)+E(poten)=      2122.944 E(kin)=      1314.356 temperature=   1914.368 |
|   E(poten)=   808.5873035       grad=    12.4468927      ANGL=    52.0984974 |
|       BOND=     5.2325256       CDIH=    70.3001966      HBDA=     5.3308956 |
|       IMPR=   216.0396643        VDW=     0.0000000   eefxpot=  -485.4003163 |
|      hbond=    13.2910127        noe=   802.5257124       tDB=   129.1691152 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40399 ---- delta_t= 0.0064116 --*
| E(kin)+E(poten)=      2136.511 E(kin)=      1317.766 temperature=   1919.335 |
|   E(poten)=   818.7449245       grad=    12.1390613      ANGL=    50.4779699 |
|       BOND=     3.8381487       CDIH=    59.9756107      HBDA=     0.2483552 |
|       IMPR=   257.6030161        VDW=     0.0000000   eefxpot=  -556.1060476 |
|      hbond=    12.7014382        noe=   860.0751628       tDB=   129.9312704 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064116 --*
| E(kin)+E(poten)=      2145.883 E(kin)=      1317.766 temperature=   1919.335 |
|   E(poten)=   828.1169078       grad=    12.2050199      ANGL=    50.6446144 |
|       BOND=     3.8381487       CDIH=    59.9756107      HBDA=     0.2483552 |
|       IMPR=   259.7455594        VDW=     0.0000000   eefxpot=  -560.7313089 |
|      hbond=    12.7014382        noe=   868.4942500       tDB=   133.2002401 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40521 ---- delta_t= 0.0072126 --*
| E(kin)+E(poten)=      2197.825 E(kin)=      1302.423 temperature=   1896.987 |
|   E(poten)=   895.4024300       grad=    12.7329500      ANGL=    52.6796073 |
|       BOND=     0.6677329       CDIH=    48.3398930      HBDA=     0.2037862 |
|       IMPR=   316.7565865        VDW=     0.0000000   eefxpot=  -530.4700938 |
|      hbond=     4.3041615        noe=   871.0856773       tDB=   131.8350791 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072126 --*
| E(kin)+E(poten)=      2208.065 E(kin)=      1302.423 temperature=   1896.987 |
|   E(poten)=   905.6426916       grad=    12.8099486      ANGL=    52.8535332 |
|       BOND=     0.6677329       CDIH=    48.3398930      HBDA=     0.2037862 |
|       IMPR=   319.3910468        VDW=     0.0000000   eefxpot=  -534.8820066 |
|      hbond=     4.3041615        noe=   879.6125686       tDB=   135.1519758 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40407 ---- delta_t= 0.0066166 --*
| E(kin)+E(poten)=      2133.088 E(kin)=      1298.459 temperature=   1891.214 |
|   E(poten)=   834.6287678       grad=    11.5908317      ANGL=    28.8310919 |
|       BOND=     1.1932537       CDIH=    54.0222975      HBDA=     0.5753343 |
|       IMPR=   282.2654313        VDW=     0.0000000   eefxpot=  -466.4296857 |
|      hbond=     1.0482248        noe=   797.0388781       tDB=   136.0839419 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066166 --*
| E(kin)+E(poten)=      2142.877 E(kin)=      1298.459 temperature=   1891.214 |
|   E(poten)=   844.4180189       grad=    11.6625402      ANGL=    28.9262720 |
|       BOND=     1.1932537       CDIH=    54.0222975      HBDA=     0.5753343 |
|       IMPR=   284.6130913        VDW=     0.0000000   eefxpot=  -470.3090779 |
|      hbond=     1.0482248        noe=   804.8409020       tDB=   139.5077211 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40223 ---- delta_t= 0.0072322 --*
| E(kin)+E(poten)=      2142.348 E(kin)=      1295.204 temperature=   1886.473 |
|   E(poten)=   847.1432728       grad=    12.3002207      ANGL=    38.6361109 |
|       BOND=     2.7765131       CDIH=    63.8727855      HBDA=     3.3154708 |
|       IMPR=   262.1475940        VDW=     0.0000000   eefxpot=  -503.4732764 |
|      hbond=    10.4124525        noe=   831.9231618       tDB=   137.5324607 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072322 --*
| E(kin)+E(poten)=      2152.072 E(kin)=      1295.204 temperature=   1886.473 |
|   E(poten)=   856.8674033       grad=    12.3685542      ANGL=    38.7636671 |
|       BOND=     2.7765131       CDIH=    63.8727855      HBDA=     3.3154708 |
|       IMPR=   264.3279263        VDW=     0.0000000   eefxpot=  -507.6607610 |
|      hbond=    10.4124525        noe=   840.0666692       tDB=   140.9926798 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40304 ---- delta_t= 0.0064907 --*
| E(kin)+E(poten)=      2125.694 E(kin)=      1257.966 temperature=   1832.235 |
|   E(poten)=   867.7285691       grad=    13.2736017      ANGL=    49.8575563 |
|       BOND=     9.7573512       CDIH=    63.1132916      HBDA=     4.4158792 |
|       IMPR=   288.8014974        VDW=     0.0000000   eefxpot=  -513.6731011 |
|      hbond=     2.4984078        noe=   820.8061471       tDB=   142.1515397 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064907 --*
| E(kin)+E(poten)=      2135.600 E(kin)=      1257.966 temperature=   1832.235 |
|   E(poten)=   877.6341000       grad=    13.3443613      ANGL=    50.0221587 |
|       BOND=     9.7573512       CDIH=    63.1132916      HBDA=     4.4158792 |
|       IMPR=   291.2034448        VDW=     0.0000000   eefxpot=  -517.9452944 |
|      hbond=     2.4984078        noe=   828.8408808       tDB=   145.7279802 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40215 ---- delta_t= 0.0070448 --*
| E(kin)+E(poten)=      2088.685 E(kin)=      1280.133 temperature=   1864.522 |
|   E(poten)=   808.5524397       grad=    12.5888246      ANGL=    51.4925965 |
|       BOND=     2.6753304       CDIH=    69.5025157      HBDA=     0.3804757 |
|       IMPR=   247.6511290        VDW=     0.0000000   eefxpot=  -549.6169838 |
|      hbond=     6.3299009        noe=   834.2699806       tDB=   145.8674946 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070448 --*
| E(kin)+E(poten)=      2098.180 E(kin)=      1280.133 temperature=   1864.522 |
|   E(poten)=   818.0473628       grad=    12.6522134      ANGL=    51.6625940 |
|       BOND=     2.6753304       CDIH=    69.5025157      HBDA=     0.3804757 |
|       IMPR=   249.7108788        VDW=     0.0000000   eefxpot=  -554.1882268 |
|      hbond=     6.3299009        noe=   842.4364749       tDB=   149.5374192 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40175 ---- delta_t= 0.0073651 --*
| E(kin)+E(poten)=      2138.598 E(kin)=      1252.409 temperature=   1824.142 |
|   E(poten)=   886.1886313       grad=    12.6728090      ANGL=    38.8874374 |
|       BOND=     7.5100343       CDIH=    64.5480654      HBDA=     5.0550108 |
|       IMPR=   264.1450681        VDW=     0.0000000   eefxpot=  -563.5817435 |
|      hbond=    11.4803073        noe=   907.7360654       tDB=   150.4083861 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073651 --*
| E(kin)+E(poten)=      2148.906 E(kin)=      1252.409 temperature=   1824.142 |
|   E(poten)=   896.4963747       grad=    12.7385934      ANGL=    39.0158229 |
|       BOND=     7.5100343       CDIH=    64.5480654      HBDA=     5.0550108 |
|       IMPR=   266.3419878        VDW=     0.0000000   eefxpot=  -568.2691064 |
|      hbond=    11.4803073        noe=   916.6216934       tDB=   154.1925593 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40227 ---- delta_t= 0.0072876 --*
| E(kin)+E(poten)=      2133.199 E(kin)=      1245.569 temperature=   1814.179 |
|   E(poten)=   887.6300555       grad=    12.9980292      ANGL=    40.9399461 |
|       BOND=     5.2319626       CDIH=    85.6541735      HBDA=     0.8357809 |
|       IMPR=   265.0649475        VDW=     0.0000000   eefxpot=  -578.3209359 |
|      hbond=     7.4376571        noe=   907.9645072       tDB=   152.8220166 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072876 --*
| E(kin)+E(poten)=      2143.462 E(kin)=      1245.569 temperature=   1814.179 |
|   E(poten)=   897.8927076       grad=    13.0619646      ANGL=    41.0751091 |
|       BOND=     5.2319626       CDIH=    85.6541735      HBDA=     0.8357809 |
|       IMPR=   267.2694422        VDW=     0.0000000   eefxpot=  -583.1307210 |
|      hbond=     7.4376571        noe=   916.8523792       tDB=   156.6669241 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40518 ---- delta_t= 0.0063123 --*
| E(kin)+E(poten)=      2165.597 E(kin)=      1232.194 temperature=   1794.698 |
|   E(poten)=   933.4034693       grad=    13.4468612      ANGL=    51.8203835 |
|       BOND=     9.2652034       CDIH=    93.0515003      HBDA=     4.6930580 |
|       IMPR=   261.0356569        VDW=     0.0000000   eefxpot=  -572.7574804 |
|      hbond=     9.0179578        noe=   920.0960453       tDB=   157.1811444 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063123 --*
| E(kin)+E(poten)=      2176.137 E(kin)=      1232.194 temperature=   1794.698 |
|   E(poten)=   943.9429653       grad=    13.5111098      ANGL=    51.9914679 |
|       BOND=     9.2652034       CDIH=    93.0515003      HBDA=     4.6930580 |
|       IMPR=   263.2067588        VDW=     0.0000000   eefxpot=  -577.5212543 |
|      hbond=     9.0179578        noe=   929.1025655       tDB=   161.1357078 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40671 ---- delta_t= 0.0067806 --*
| E(kin)+E(poten)=      2051.679 E(kin)=      1201.673 temperature=   1750.244 |
|   E(poten)=   850.0062763       grad=    13.5585462      ANGL=    46.7325959 |
|       BOND=     6.4507674       CDIH=    90.3567783      HBDA=     2.2040257 |
|       IMPR=   279.5028266        VDW=     0.0000000   eefxpot=  -581.2978185 |
|      hbond=     3.1670860        noe=   838.9423645       tDB=   163.9476505 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067806 --*
| E(kin)+E(poten)=      2061.661 E(kin)=      1201.673 temperature=   1750.244 |
|   E(poten)=   859.9875632       grad=    13.6261442      ANGL=    46.8868811 |
|       BOND=     6.4507674       CDIH=    90.3567783      HBDA=     2.2040257 |
|       IMPR=   281.8274900        VDW=     0.0000000   eefxpot=  -586.1325523 |
|      hbond=     3.1670860        noe=   847.1546272       tDB=   168.0724598 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40714 ---- delta_t=  0.007386 --*
| E(kin)+E(poten)=      2038.341 E(kin)=      1245.125 temperature=   1813.533 |
|   E(poten)=   793.2157197       grad=    11.7124889      ANGL=    35.5694976 |
|       BOND=     2.9075643       CDIH=    83.8622231      HBDA=     3.6411712 |
|       IMPR=   210.0236545        VDW=     0.0000000   eefxpot=  -614.8411906 |
|      hbond=     2.8799245        noe=   903.3807727       tDB=   165.7921024 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007386 --*
| E(kin)+E(poten)=      2048.106 E(kin)=      1245.125 temperature=   1813.533 |
|   E(poten)=   802.9805016       grad=    11.7711444      ANGL=    35.6869258 |
|       BOND=     2.9075643       CDIH=    83.8622231      HBDA=     3.6411712 |
|       IMPR=   211.7704396        VDW=     0.0000000   eefxpot=  -619.9548786 |
|      hbond=     2.8799245        noe=   912.2238229       tDB=   169.9633089 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=    0.4049 ---- delta_t= 0.0069856 --*
| E(kin)+E(poten)=      1976.922 E(kin)=      1189.247 temperature=   1732.145 |
|   E(poten)=   787.6751150       grad=    12.9540226      ANGL=    43.2808177 |
|       BOND=     2.6797394       CDIH=    83.1319111      HBDA=     5.9167558 |
|       IMPR=   278.4377344        VDW=     0.0000000   eefxpot=  -618.7109695 |
|      hbond=    13.6884689        noe=   810.3402703       tDB=   168.9103868 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069856 --*
| E(kin)+E(poten)=      1986.417 E(kin)=      1189.247 temperature=   1732.145 |
|   E(poten)=   797.1697886       grad=    13.0230670      ANGL=    43.4237126 |
|       BOND=     2.6797394       CDIH=    83.1319111      HBDA=     5.9167558 |
|       IMPR=   280.7535305        VDW=     0.0000000   eefxpot=  -623.8568540 |
|      hbond=    13.6884689        noe=   818.2724537       tDB=   173.1600706 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40469 ---- delta_t= 0.0071151 --*
| E(kin)+E(poten)=      2078.573 E(kin)=      1194.534 temperature=   1739.847 |
|   E(poten)=   884.0388488       grad=    13.4695460      ANGL=    52.3595045 |
|       BOND=     4.2320903       CDIH=    65.2218596      HBDA=     4.1952636 |
|       IMPR=   279.3145626        VDW=     0.0000000   eefxpot=  -515.1347611 |
|      hbond=    14.8738542        noe=   807.0176251       tDB=   171.9588500 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071151 --*
| E(kin)+E(poten)=      2089.011 E(kin)=      1194.534 temperature=   1739.847 |
|   E(poten)=   894.4765346       grad=    13.5419304      ANGL=    52.5323657 |
|       BOND=     4.2320903       CDIH=    65.2218596      HBDA=     4.1952636 |
|       IMPR=   281.6375858        VDW=     0.0000000   eefxpot=  -519.4190704 |
|      hbond=    14.8738542        noe=   814.9173656       tDB=   176.2852202 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40138 ---- delta_t= 0.0071872 --*
| E(kin)+E(poten)=      1975.277 E(kin)=      1203.045 temperature=   1752.243 |
|   E(poten)=   772.2323994       grad=    11.7094144      ANGL=    29.4025124 |
|       BOND=     4.9506767       CDIH=    55.5992713      HBDA=     0.2585345 |
|       IMPR=   239.8303162        VDW=     0.0000000   eefxpot=  -567.1279683 |
|      hbond=    12.8328704        noe=   818.0468046       tDB=   178.4393818 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071872 --*
| E(kin)+E(poten)=      1985.149 E(kin)=      1203.045 temperature=   1752.243 |
|   E(poten)=   782.1043966       grad=    11.7762875      ANGL=    29.4995819 |
|       BOND=     4.9506767       CDIH=    55.5992713      HBDA=     0.2585345 |
|       IMPR=   241.8249871        VDW=     0.0000000   eefxpot=  -571.8447769 |
|      hbond=    12.8328704        noe=   826.0544570       tDB=   182.9287948 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40063 ---- delta_t= 0.0065894 --*
| E(kin)+E(poten)=      2014.441 E(kin)=      1197.909 temperature=   1744.762 |
|   E(poten)=   816.5317256       grad=    12.7053844      ANGL=    48.7449098 |
|       BOND=     4.2785084       CDIH=    70.6315455      HBDA=     5.2563075 |
|       IMPR=   236.8519857        VDW=     0.0000000   eefxpot=  -638.1318629 |
|      hbond=    19.4848568        noe=   886.4888798       tDB=   182.9265950 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065894 --*
| E(kin)+E(poten)=      2024.545 E(kin)=      1197.909 temperature=   1744.762 |
|   E(poten)=   826.6351780       grad=    12.7703958      ANGL=    48.9058410 |
|       BOND=     4.2785084       CDIH=    70.6315455      HBDA=     5.2563075 |
|       IMPR=   238.8219300        VDW=     0.0000000   eefxpot=  -643.4393303 |
|      hbond=    19.4848568        noe=   895.1666257       tDB=   187.5288933 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40137 ---- delta_t= 0.0074809 --*
| E(kin)+E(poten)=      2058.231 E(kin)=      1196.096 temperature=   1742.121 |
|   E(poten)=   862.1353182       grad=    13.4750003      ANGL=    61.7761849 |
|       BOND=     3.8752842       CDIH=    78.7773694      HBDA=     3.6022770 |
|       IMPR=   244.2782628        VDW=     0.0000000   eefxpot=  -638.2401553 |
|      hbond=    20.7257032        noe=   898.8337987       tDB=   188.5065933 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074809 --*
| E(kin)+E(poten)=      2068.700 E(kin)=      1196.096 temperature=   1742.121 |
|   E(poten)=   872.6037973       grad=    13.5402516      ANGL=    61.9801329 |
|       BOND=     3.8752842       CDIH=    78.7773694      HBDA=     3.6022770 |
|       IMPR=   246.3099536        VDW=     0.0000000   eefxpot=  -643.5484733 |
|      hbond=    20.7257032        noe=   907.6322484       tDB=   193.2493018 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40545 ---- delta_t= 0.0064449 --*
| E(kin)+E(poten)=      2039.425 E(kin)=      1157.595 temperature=   1686.044 |
|   E(poten)=   881.8303372       grad=    13.5815602      ANGL=    58.6754412 |
|       BOND=     2.2728031       CDIH=    53.0641773      HBDA=     3.4585317 |
|       IMPR=   288.7116154        VDW=     0.0000000   eefxpot=  -652.7588509 |
|      hbond=    17.7908335        noe=   919.1883995       tDB=   191.4273864 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064449 --*
| E(kin)+E(poten)=      2050.405 E(kin)=      1157.595 temperature=   1686.044 |
|   E(poten)=   892.8101417       grad=    13.6582445      ANGL=    58.8691538 |
|       BOND=     2.2728031       CDIH=    53.0641773      HBDA=     3.4585317 |
|       IMPR=   291.1128534        VDW=     0.0000000   eefxpot=  -658.1878993 |
|      hbond=    17.7908335        noe=   928.1861284       tDB=   196.2435599 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=    0.4013 ---- delta_t= 0.0071717 --*
| E(kin)+E(poten)=      1974.544 E(kin)=      1156.448 temperature=   1684.373 |
|   E(poten)=   818.0967017       grad=    13.6426145      ANGL=    69.4255607 |
|       BOND=     1.8223140       CDIH=    59.3190056      HBDA=     0.4837134 |
|       IMPR=   252.9182057        VDW=     0.0000000   eefxpot=  -626.6518670 |
|      hbond=     4.0167542        noe=   863.2072511       tDB=   193.5557641 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071717 --*
| E(kin)+E(poten)=      1984.985 E(kin)=      1156.448 temperature=   1684.373 |
|   E(poten)=   828.5369937       grad=    13.7170681      ANGL=    69.6547631 |
|       BOND=     1.8223140       CDIH=    59.3190056      HBDA=     0.4837134 |
|       IMPR=   255.0217473        VDW=     0.0000000   eefxpot=  -631.8637822 |
|      hbond=     4.0167542        noe=   871.6569652       tDB=   198.4255132 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40644 ---- delta_t=  0.007739 --*
| E(kin)+E(poten)=      1947.689 E(kin)=      1132.003 temperature=   1648.769 |
|   E(poten)=   815.6863405       grad=    13.4551260      ANGL=    63.5970228 |
|       BOND=     3.7804302       CDIH=    69.2962301      HBDA=     5.1979951 |
|       IMPR=   230.1670824        VDW=     0.0000000   eefxpot=  -678.3787366 |
|      hbond=    15.0351820        noe=   907.8105713       tDB=   199.1805633 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007739 --*
| E(kin)+E(poten)=      1958.069 E(kin)=      1132.003 temperature=   1648.769 |
|   E(poten)=   826.0661635       grad=    13.5221811      ANGL=    63.8069896 |
|       BOND=     3.7804302       CDIH=    69.2962301      HBDA=     5.1979951 |
|       IMPR=   232.0814084        VDW=     0.0000000   eefxpot=  -684.0208903 |
|      hbond=    15.0351820        noe=   916.6970177       tDB=   204.1918007 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40122 ---- delta_t= 0.0057469 --*
| E(kin)+E(poten)=      2058.922 E(kin)=      1146.884 temperature=   1670.444 |
|   E(poten)=   912.0372398       grad=    13.8456036      ANGL=    50.6013732 |
|       BOND=     6.3841906       CDIH=    84.2133590      HBDA=     4.2869793 |
|       IMPR=   271.2381829        VDW=     0.0000000   eefxpot=  -677.5477300 |
|      hbond=    12.4044599        noe=   956.1158143       tDB=   204.3406106 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057469 --*
| E(kin)+E(poten)=      2070.210 E(kin)=      1146.884 temperature=   1670.444 |
|   E(poten)=   923.3253902       grad=    13.9171646      ANGL=    50.7684303 |
|       BOND=     6.3841906       CDIH=    84.2133590      HBDA=     4.2869793 |
|       IMPR=   273.4940372        VDW=     0.0000000   eefxpot=  -683.1828104 |
|      hbond=    12.4044599        noe=   965.4750449       tDB=   209.4816994 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40299 ---- delta_t= 0.0062741 --*
| E(kin)+E(poten)=      2063.213 E(kin)=      1125.420 temperature=   1639.181 |
|   E(poten)=   937.7927669       grad=    15.1324568      ANGL=    62.6262216 |
|       BOND=     1.0745339       CDIH=    85.7977675      HBDA=     8.6819392 |
|       IMPR=   314.6251247        VDW=     0.0000000   eefxpot=  -676.1388704 |
|      hbond=    11.7534463        noe=   918.0151176       tDB=   211.3574866 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062741 --*
| E(kin)+E(poten)=      2074.716 E(kin)=      1125.420 temperature=   1639.181 |
|   E(poten)=   949.2965607       grad=    15.2150779      ANGL=    62.8329801 |
|       BOND=     1.0745339       CDIH=    85.7977675      HBDA=     8.6819392 |
|       IMPR=   317.2419409        VDW=     0.0000000   eefxpot=  -681.7624873 |
|      hbond=    11.7534463        noe=   927.0013469       tDB=   216.6750932 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40519 ---- delta_t= 0.0066498 --*
| E(kin)+E(poten)=      2010.778 E(kin)=      1108.882 temperature=   1615.093 |
|   E(poten)=   901.8962869       grad=    14.0579754      ANGL=    67.0944441 |
|       BOND=     3.5118479       CDIH=    58.8476947      HBDA=     0.5967386 |
|       IMPR=   320.7722409        VDW=     0.0000000   eefxpot=  -687.9290618 |
|      hbond=    15.5511025        noe=   907.0711824       tDB=   216.3800976 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066498 --*
| E(kin)+E(poten)=      2022.269 E(kin)=      1108.882 temperature=   1615.093 |
|   E(poten)=   913.3871931       grad=    14.1386068      ANGL=    67.3159542 |
|       BOND=     3.5118479       CDIH=    58.8476947      HBDA=     0.5967386 |
|       IMPR=   323.4401201        VDW=     0.0000000   eefxpot=  -693.6506034 |
|      hbond=    15.5511025        noe=   915.9502602       tDB=   221.8240782 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=    0.4037 ---- delta_t= 0.0057902 --*
| E(kin)+E(poten)=      1942.916 E(kin)=      1117.532 temperature=   1627.692 |
|   E(poten)=   825.3836430       grad=    12.9229730      ANGL=    47.3344204 |
|       BOND=     8.6538894       CDIH=    65.9243885      HBDA=     1.7703159 |
|       IMPR=   225.6256716        VDW=     0.0000000   eefxpot=  -620.5602382 |
|      hbond=    11.4426886        noe=   863.7033423       tDB=   221.4891645 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057902 --*
| E(kin)+E(poten)=      1953.814 E(kin)=      1117.532 temperature=   1627.692 |
|   E(poten)=   836.2823318       grad=    12.9911343      ANGL=    47.4906916 |
|       BOND=     8.6538894       CDIH=    65.9243885      HBDA=     1.7703159 |
|       IMPR=   227.5022357        VDW=     0.0000000   eefxpot=  -625.7215352 |
|      hbond=    11.4426886        noe=   872.1579888       tDB=   227.0616684 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40007 ---- delta_t= 0.0063019 --*
| E(kin)+E(poten)=      1910.838 E(kin)=      1109.951 temperature=   1616.650 |
|   E(poten)=   800.8867713       grad=    13.2126208      ANGL=    52.5050845 |
|       BOND=     4.9915308       CDIH=    46.4497068      HBDA=     4.1828465 |
|       IMPR=   268.5513546        VDW=     0.0000000   eefxpot=  -685.0301659 |
|      hbond=     7.1440776        noe=   877.2280163       tDB=   224.8643200 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063019 --*
| E(kin)+E(poten)=      1921.792 E(kin)=      1109.951 temperature=   1616.650 |
|   E(poten)=   811.8407093       grad=    13.2905656      ANGL=    52.6784226 |
|       BOND=     4.9915308       CDIH=    46.4497068      HBDA=     4.1828465 |
|       IMPR=   270.7848909        VDW=     0.0000000   eefxpot=  -690.7275483 |
|      hbond=     7.1440776        noe=   885.8150356       tDB=   230.5217467 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40599 ---- delta_t= 0.0067113 --*
| E(kin)+E(poten)=      2040.888 E(kin)=      1123.808 temperature=   1636.833 |
|   E(poten)=   917.0799580       grad=    13.6724194      ANGL=    51.0755437 |
|       BOND=     5.5699340       CDIH=    54.1581456      HBDA=     2.5195111 |
|       IMPR=   274.5878646        VDW=     0.0000000   eefxpot=  -672.4866111 |
|      hbond=     7.1265119        noe=   962.1130353       tDB=   232.4160229 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067113 --*
| E(kin)+E(poten)=      2053.013 E(kin)=      1123.808 temperature=   1636.833 |
|   E(poten)=   929.2045842       grad=    13.7496572      ANGL=    51.2441723 |
|       BOND=     5.5699340       CDIH=    54.1581456      HBDA=     2.5195111 |
|       IMPR=   276.8716377        VDW=     0.0000000   eefxpot=  -678.0797454 |
|      hbond=     7.1265119        noe=   971.5309495       tDB=   238.2634676 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40482 ---- delta_t=  0.006297 --*
| E(kin)+E(poten)=      1865.177 E(kin)=      1072.038 temperature=   1561.430 |
|   E(poten)=   793.1386576       grad=    13.1962268      ANGL=    56.3320783 |
|       BOND=     0.9979046       CDIH=    73.6016231      HBDA=     1.3843375 |
|       IMPR=   210.6177693        VDW=     0.0000000   eefxpot=  -723.5210696 |
|      hbond=    13.8244820        noe=   922.2387204       tDB=   237.6628121 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006297 --*
| E(kin)+E(poten)=      1876.104 E(kin)=      1072.038 temperature=   1561.430 |
|   E(poten)=   804.0658329       grad=    13.2649318      ANGL=    56.5180535 |
|       BOND=     0.9979046       CDIH=    73.6016231      HBDA=     1.3843375 |
|       IMPR=   212.3694606        VDW=     0.0000000   eefxpot=  -729.5385368 |
|      hbond=    13.8244820        noe=   931.2662697       tDB=   243.6422388 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40118 ---- delta_t= 0.0065794 --*
| E(kin)+E(poten)=      1947.376 E(kin)=      1065.612 temperature=   1552.070 |
|   E(poten)=   881.7640685       grad=    12.8725935      ANGL=    61.7179430 |
|       BOND=     1.6787099       CDIH=    71.3526477      HBDA=     2.1274031 |
|       IMPR=   196.5140459        VDW=     0.0000000   eefxpot=  -668.8069525 |
|      hbond=    16.4644234        noe=   956.2658534       tDB=   244.4499946 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065794 --*
| E(kin)+E(poten)=      1959.162 E(kin)=      1065.612 temperature=   1552.070 |
|   E(poten)=   893.5505022       grad=    12.9409629      ANGL=    61.9216974 |
|       BOND=     1.6787099       CDIH=    71.3526477      HBDA=     2.1274031 |
|       IMPR=   198.1485127        VDW=     0.0000000   eefxpot=  -674.3696222 |
|      hbond=    16.4644234        noe=   965.6265215       tDB=   250.6002088 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=    0.4022 ---- delta_t= 0.0065823 --*
| E(kin)+E(poten)=      1952.033 E(kin)=      1102.897 temperature=   1606.376 |
|   E(poten)=   849.1362733       grad=    12.4442408      ANGL=    40.5846597 |
|       BOND=     0.6429160       CDIH=    77.0313455      HBDA=     5.1626163 |
|       IMPR=   235.7185709        VDW=     0.0000000   eefxpot=  -770.1912612 |
|      hbond=    22.2765272        noe=   986.7103404       tDB=   251.2005585 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065823 --*
| E(kin)+E(poten)=      1963.701 E(kin)=      1102.897 temperature=   1606.376 |
|   E(poten)=   860.8038227       grad=    12.5142515      ANGL=    40.7186486 |
|       BOND=     0.6429160       CDIH=    77.0313455      HBDA=     5.1626163 |
|       IMPR=   237.6790680        VDW=     0.0000000   eefxpot=  -776.5970261 |
|      hbond=    22.2765272        noe=   996.3691323       tDB=   257.5205950 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40386 ---- delta_t= 0.0064141 --*
| E(kin)+E(poten)=      1989.275 E(kin)=      1056.079 temperature=   1538.185 |
|   E(poten)=   933.1959595       grad=    14.3009296      ANGL=    77.1554377 |
|       BOND=     1.0383410       CDIH=    73.1454466      HBDA=     1.8341553 |
|       IMPR=   236.5394781        VDW=     0.0000000   eefxpot=  -733.6290524 |
|      hbond=    11.5997581        noe=  1006.4331215       tDB=   259.0792734 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064141 --*
| E(kin)+E(poten)=      2001.765 E(kin)=      1056.079 temperature=   1538.185 |
|   E(poten)=   945.6863788       grad=    14.3758066      ANGL=    77.4101676 |
|       BOND=     1.0383410       CDIH=    73.1454466      HBDA=     1.8341553 |
|       IMPR=   238.5067544        VDW=     0.0000000   eefxpot=  -739.7305751 |
|      hbond=    11.5997581        noe=  1016.2848208       tDB=   265.5975101 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40297 ---- delta_t= 0.0067364 --*
| E(kin)+E(poten)=      1946.719 E(kin)=      1070.862 temperature=   1559.717 |
|   E(poten)=   875.8570652       grad=    13.5044035      ANGL=    53.1911622 |
|       BOND=     0.6625739       CDIH=    81.6505473      HBDA=     1.5195519 |
|       IMPR=   262.6336412        VDW=     0.0000000   eefxpot=  -728.6007132 |
|      hbond=     7.5230528        noe=   934.7754883       tDB=   262.5017607 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067364 --*
| E(kin)+E(poten)=      1958.773 E(kin)=      1070.862 temperature=   1559.717 |
|   E(poten)=   887.9117620       grad=    13.5808289      ANGL=    53.3667664 |
|       BOND=     0.6625739       CDIH=    81.6505473      HBDA=     1.5195519 |
|       IMPR=   264.8180252        VDW=     0.0000000   eefxpot=  -734.6606517 |
|      hbond=     7.5230528        noe=   943.9258634       tDB=   269.1060328 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40695 ---- delta_t= 0.0074443 --*
| E(kin)+E(poten)=      1902.687 E(kin)=      1058.550 temperature=   1541.784 |
|   E(poten)=   844.1371813       grad=    12.5221206      ANGL=    45.4279426 |
|       BOND=     6.6727189       CDIH=    56.1572953      HBDA=     5.2968797 |
|       IMPR=   251.4463723        VDW=     0.0000000   eefxpot=  -768.4048662 |
|      hbond=     5.2876381        noe=   971.6597866       tDB=   270.5934140 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074443 --*
| E(kin)+E(poten)=      1914.857 E(kin)=      1058.550 temperature=   1541.784 |
|   E(poten)=   856.3070684       grad=    12.5949271      ANGL=    45.5779232 |
|       BOND=     6.6727189       CDIH=    56.1572953      HBDA=     5.2968797 |
|       IMPR=   253.5376464        VDW=     0.0000000   eefxpot=  -774.7956728 |
|      hbond=     5.2876381        noe=   981.1710621       tDB=   277.4015775 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40261 ---- delta_t= 0.0068943 --*
| E(kin)+E(poten)=      1919.929 E(kin)=      1030.917 temperature=   1501.537 |
|   E(poten)=   889.0117674       grad=    13.6334873      ANGL=    71.9241261 |
|       BOND=     0.6897803       CDIH=    79.4569461      HBDA=     2.0809558 |
|       IMPR=   241.7301452        VDW=     0.0000000   eefxpot=  -766.4555823 |
|      hbond=     8.4201775        noe=   975.9122081       tDB=   275.2530106 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068943 --*
| E(kin)+E(poten)=      1932.280 E(kin)=      1030.917 temperature=   1501.537 |
|   E(poten)=   901.3632394       grad=    13.7082329      ANGL=    72.1615799 |
|       BOND=     0.6897803       CDIH=    79.4569461      HBDA=     2.0809558 |
|       IMPR=   243.7406082        VDW=     0.0000000   eefxpot=  -772.8301724 |
|      hbond=     8.4201775        noe=   985.4652015       tDB=   282.1781625 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40472 ---- delta_t= 0.0051011 --*
| E(kin)+E(poten)=      1959.232 E(kin)=      1036.979 temperature=   1510.366 |
|   E(poten)=   922.2531458       grad=    12.8475334      ANGL=    44.7711806 |
|       BOND=     2.1730064       CDIH=    62.2470025      HBDA=     2.5806859 |
|       IMPR=   246.1071774        VDW=     0.0000000   eefxpot=  -703.1282155 |
|      hbond=     4.7714471        noe=   984.4871107       tDB=   278.2437505 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051011 --*
| E(kin)+E(poten)=      1972.216 E(kin)=      1036.979 temperature=   1510.366 |
|   E(poten)=   935.2371477       grad=    12.9238026      ANGL=    44.9189862 |
|       BOND=     2.1730064       CDIH=    62.2470025      HBDA=     2.5806859 |
|       IMPR=   248.1540996        VDW=     0.0000000   eefxpot=  -708.9762723 |
|      hbond=     4.7714471        noe=   994.1240554       tDB=   285.2441368 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40074 ---- delta_t= 0.0070663 --*
| E(kin)+E(poten)=      1893.863 E(kin)=      1020.541 temperature=   1486.425 |
|   E(poten)=   873.3214704       grad=    13.4704682      ANGL=    55.7459186 |
|       BOND=     1.3106282       CDIH=    92.5871331      HBDA=     1.8991722 |
|       IMPR=   202.5994570        VDW=     0.0000000   eefxpot=  -740.5592862 |
|      hbond=     3.3458669        noe=   971.1877276       tDB=   285.2048530 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070663 --*
| E(kin)+E(poten)=      1906.255 E(kin)=      1020.541 temperature=   1486.425 |
|   E(poten)=   885.7136605       grad=    13.5348948      ANGL=    55.9299649 |
|       BOND=     1.3106282       CDIH=    92.5871331      HBDA=     1.8991722 |
|       IMPR=   204.2845002        VDW=     0.0000000   eefxpot=  -746.7186039 |
|      hbond=     3.3458669        noe=   980.6945176       tDB=   292.3804811 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40143 ---- delta_t= 0.0068707 --*
| E(kin)+E(poten)=      1882.646 E(kin)=      1000.500 temperature=   1457.234 |
|   E(poten)=   882.1461351       grad=    14.3108267      ANGL=    66.8297746 |
|       BOND=     2.0759170       CDIH=    72.1192043      HBDA=     2.5270483 |
|       IMPR=   250.7073111        VDW=     0.0000000   eefxpot=  -821.4031277 |
|      hbond=    16.3924380        noe=  1000.9335112       tDB=   291.9640584 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068707 --*
| E(kin)+E(poten)=      1895.263 E(kin)=      1000.500 temperature=   1457.234 |
|   E(poten)=   894.7637370       grad=    14.3851178      ANGL=    67.0504133 |
|       BOND=     2.0759170       CDIH=    72.1192043      HBDA=     2.5270483 |
|       IMPR=   252.7924421        VDW=     0.0000000   eefxpot=  -828.2347317 |
|      hbond=    16.3924380        noe=  1010.7314134       tDB=   299.3095924 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40528 ---- delta_t= 0.0055129 --*
| E(kin)+E(poten)=      1823.686 E(kin)=      1021.506 temperature=   1487.830 |
|   E(poten)=   802.1798154       grad=    12.5411869      ANGL=    41.2570270 |
|       BOND=     2.5987484       CDIH=    86.5177063      HBDA=     0.1415099 |
|       IMPR=   216.5711125        VDW=     0.0000000   eefxpot=  -806.6777738 |
|      hbond=     6.5042717        noe=   949.4515288       tDB=   305.8156847 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055129 --*
| E(kin)+E(poten)=      1835.902 E(kin)=      1021.506 temperature=   1487.830 |
|   E(poten)=   814.3960906       grad=    12.6115926      ANGL=    41.3932350 |
|       BOND=     2.5987484       CDIH=    86.5177063      HBDA=     0.1415099 |
|       IMPR=   218.3723528        VDW=     0.0000000   eefxpot=  -813.3869811 |
|      hbond=     6.5042717        noe=   958.7455238       tDB=   313.5097238 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40317 ---- delta_t= 0.0059288 --*
| E(kin)+E(poten)=      1848.395 E(kin)=       991.716 temperature=   1444.441 |
|   E(poten)=   856.6788574       grad=    13.8538705      ANGL=    59.2966405 |
|       BOND=     2.3950102       CDIH=    97.6799413      HBDA=     0.9935182 |
|       IMPR=   201.2246224        VDW=     0.0000000   eefxpot=  -825.8201755 |
|      hbond=    15.6005539        noe=   989.4071106       tDB=   315.9016357 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059288 --*
| E(kin)+E(poten)=      1861.029 E(kin)=       991.716 temperature=   1444.441 |
|   E(poten)=   869.3127682       grad=    13.9186997      ANGL=    59.4924001 |
|       BOND=     2.3950102       CDIH=    97.6799413      HBDA=     0.9935182 |
|       IMPR=   202.8982322        VDW=     0.0000000   eefxpot=  -832.6886228 |
|      hbond=    15.6005539        noe=   999.0922521       tDB=   323.8494830 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40588 ---- delta_t= 0.0074498 --*
| E(kin)+E(poten)=      1868.315 E(kin)=       988.182 temperature=   1439.294 |
|   E(poten)=   880.1327035       grad=    14.1868346      ANGL=    58.3345995 |
|       BOND=    16.4974784       CDIH=    55.5797328      HBDA=    10.9429234 |
|       IMPR=   231.1413603        VDW=     0.0000000   eefxpot=  -809.1494533 |
|      hbond=    16.9031418        noe=   978.7331988       tDB=   321.1497219 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074498 --*
| E(kin)+E(poten)=      1881.360 E(kin)=       988.182 temperature=   1439.294 |
|   E(poten)=   893.1781775       grad=    14.2583939      ANGL=    58.5271928 |
|       BOND=    16.4974784       CDIH=    55.5797328      HBDA=    10.9429234 |
|       IMPR=   233.0637868        VDW=     0.0000000   eefxpot=  -815.8792325 |
|      hbond=    16.9031418        noe=   988.3135713       tDB=   329.2295828 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40648 ---- delta_t= 0.0074815 --*
| E(kin)+E(poten)=      1866.003 E(kin)=       995.834 temperature=   1450.439 |
|   E(poten)=   870.1687691       grad=    13.0526575      ANGL=    64.2860269 |
|       BOND=     2.7460748       CDIH=    57.4927049      HBDA=     2.2570267 |
|       IMPR=   193.1520400        VDW=     0.0000000   eefxpot=  -814.1475585 |
|      hbond=     7.1761332        noe=  1028.7566489       tDB=   328.4496722 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074815 --*
| E(kin)+E(poten)=      1879.385 E(kin)=       995.834 temperature=   1450.439 |
|   E(poten)=   883.5508331       grad=    13.1249988      ANGL=    64.4982586 |
|       BOND=     2.7460748       CDIH=    57.4927049      HBDA=     2.2570267 |
|       IMPR=   194.7584901        VDW=     0.0000000   eefxpot=  -820.9188433 |
|      hbond=     7.1761332        noe=  1038.8274841       tDB=   336.7135038 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40404 ---- delta_t= 0.0055793 --*
| E(kin)+E(poten)=      1734.828 E(kin)=       985.895 temperature=   1435.963 |
|   E(poten)=   748.9325941       grad=    12.9919548      ANGL=    47.3550889 |
|       BOND=     1.7433932       CDIH=    60.2205298      HBDA=     2.0003621 |
|       IMPR=   211.0818235        VDW=     0.0000000   eefxpot=  -835.6181079 |
|      hbond=     6.3271602        noe=   922.3574512       tDB=   333.4648931 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055793 --*
| E(kin)+E(poten)=      1747.208 E(kin)=       985.895 temperature=   1435.963 |
|   E(poten)=   761.3130565       grad=    13.0669596      ANGL=    47.5114299 |
|       BOND=     1.7433932       CDIH=    60.2205298      HBDA=     2.0003621 |
|       IMPR=   212.8374192        VDW=     0.0000000   eefxpot=  -842.5680552 |
|      hbond=     6.3271602        noe=   931.3862005       tDB=   341.8546168 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40682 ---- delta_t= 0.0074097 --*
| E(kin)+E(poten)=      1840.967 E(kin)=       964.895 temperature=   1405.375 |
|   E(poten)=   876.0719003       grad=    13.8431119      ANGL=    57.8166741 |
|       BOND=     6.4591884       CDIH=    66.7469165      HBDA=     5.5170590 |
|       IMPR=   209.6515801        VDW=     0.0000000   eefxpot=  -802.9562948 |
|      hbond=    10.1956859        noe=   976.8516116       tDB=   345.7894794 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074097 --*
| E(kin)+E(poten)=      1854.484 E(kin)=       964.895 temperature=   1405.375 |
|   E(poten)=   889.5896220       grad=    13.9153897      ANGL=    58.0075569 |
|       BOND=     6.4591884       CDIH=    66.7469165      HBDA=     5.5170590 |
|       IMPR=   211.3952361        VDW=     0.0000000   eefxpot=  -809.6344204 |
|      hbond=    10.1956859        noe=   986.4133202       tDB=   354.4890793 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40645 ---- delta_t=   0.00628 --*
| E(kin)+E(poten)=      1811.377 E(kin)=       933.411 temperature=   1359.519 |
|   E(poten)=   877.9660270       grad=    15.3160414      ANGL=    75.3233127 |
|       BOND=    10.6266492       CDIH=    93.6371696      HBDA=     5.4992357 |
|       IMPR=   244.9889419        VDW=     0.0000000   eefxpot=  -905.1877632 |
|      hbond=    12.8892902        noe=   989.3530853       tDB=   350.8361057 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00628 --*
| E(kin)+E(poten)=      1824.646 E(kin)=       933.411 temperature=   1359.519 |
|   E(poten)=   891.2351960       grad=    15.3880057      ANGL=    75.5719849 |
|       BOND=    10.6266492       CDIH=    93.6371696      HBDA=     5.4992357 |
|       IMPR=   247.0265488        VDW=     0.0000000   eefxpot=  -912.7163352 |
|      hbond=    12.8892902        noe=   999.0376952       tDB=   359.6629576 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40389 ---- delta_t= 0.0052156 --*
| E(kin)+E(poten)=      1822.892 E(kin)=       934.942 temperature=   1361.748 |
|   E(poten)=   887.9502194       grad=    14.1833676      ANGL=    78.0260883 |
|       BOND=     6.8116375       CDIH=    67.7565062      HBDA=     1.5765543 |
|       IMPR=   216.0494800        VDW=     0.0000000   eefxpot=  -853.5064194 |
|      hbond=     8.9323425        noe=  1000.9444937       tDB=   361.3595364 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052156 --*
| E(kin)+E(poten)=      1836.738 E(kin)=       934.942 temperature=   1361.748 |
|   E(poten)=   901.7964038       grad=    14.2568395      ANGL=    78.2836823 |
|       BOND=     6.8116375       CDIH=    67.7565062      HBDA=     1.5765543 |
|       IMPR=   217.8463694        VDW=     0.0000000   eefxpot=  -860.6050558 |
|      hbond=     8.9323425        noe=  1010.7431285       tDB=   370.4512389 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40551 ---- delta_t= 0.0057073 --*
| E(kin)+E(poten)=      1814.636 E(kin)=       960.268 temperature=   1398.636 |
|   E(poten)=   854.3678145       grad=    12.9602764      ANGL=    47.8573135 |
|       BOND=     5.2349662       CDIH=    59.6629160      HBDA=     3.7936664 |
|       IMPR=   198.1553284        VDW=     0.0000000   eefxpot=  -825.4975034 |
|      hbond=     6.1829809        noe=   989.9464859       tDB=   369.0316604 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057073 --*
| E(kin)+E(poten)=      1828.550 E(kin)=       960.268 temperature=   1398.636 |
|   E(poten)=   868.2823093       grad=    13.0343922      ANGL=    48.0153133 |
|       BOND=     5.2349662       CDIH=    59.6629160      HBDA=     3.7936664 |
|       IMPR=   199.8034024        VDW=     0.0000000   eefxpot=  -832.3632331 |
|      hbond=     6.1829809        noe=   999.6361469       tDB=   378.3161502 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=    0.4045 ---- delta_t= 0.0057415 --*
| E(kin)+E(poten)=      1836.768 E(kin)=       918.409 temperature=   1337.668 |
|   E(poten)=   918.3587863       grad=    14.5562387      ANGL=    72.5531736 |
|       BOND=     1.6521667       CDIH=    72.6211422      HBDA=     1.5109125 |
|       IMPR=   209.0424359        VDW=     0.0000000   eefxpot=  -890.5467303 |
|      hbond=    12.1045449        noe=  1059.4690906       tDB=   379.9520502 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057415 --*
| E(kin)+E(poten)=      1851.269 E(kin)=       918.409 temperature=   1337.668 |
|   E(poten)=   932.8603448       grad=    14.6344953      ANGL=    72.7927102 |
|       BOND=     1.6521667       CDIH=    72.6211422      HBDA=     1.5109125 |
|       IMPR=   210.7810520        VDW=     0.0000000   eefxpot=  -897.9534508 |
|      hbond=    12.1045449        noe=  1069.8398827       tDB=   389.5113844 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40499 ---- delta_t=  0.005599 --*
| E(kin)+E(poten)=      1814.967 E(kin)=       915.647 temperature=   1333.646 |
|   E(poten)=   899.3203639       grad=    13.2043652      ANGL=    59.3440103 |
|       BOND=     1.7477247       CDIH=    66.0477172      HBDA=     1.4792034 |
|       IMPR=   230.2529473        VDW=     0.0000000   eefxpot=  -918.2118863 |
|      hbond=     5.3248822        noe=  1063.2345578       tDB=   390.1012072 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005599 --*
| E(kin)+E(poten)=      1829.665 E(kin)=       915.647 temperature=   1333.646 |
|   E(poten)=   914.0173869       grad=    13.2812074      ANGL=    59.5399293 |
|       BOND=     1.7477247       CDIH=    66.0477172      HBDA=     1.4792034 |
|       IMPR=   232.1679996        VDW=     0.0000000   eefxpot=  -925.8488080 |
|      hbond=     5.3248822        noe=  1073.6428395       tDB=   399.9158990 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40055 ---- delta_t= 0.0067297 --*
| E(kin)+E(poten)=      1772.407 E(kin)=       923.243 temperature=   1344.709 |
|   E(poten)=   849.1636846       grad=    13.1725859      ANGL=    47.1390215 |
|       BOND=     0.3871203       CDIH=    59.2956164      HBDA=     2.0379133 |
|       IMPR=   220.7020106        VDW=     0.0000000   eefxpot=  -867.1269838 |
|      hbond=     5.9634686        noe=   979.7796196       tDB=   400.9858980 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067297 --*
| E(kin)+E(poten)=      1786.866 E(kin)=       923.243 temperature=   1344.709 |
|   E(poten)=   863.6224419       grad=    13.2484391      ANGL=    47.2946461 |
|       BOND=     0.3871203       CDIH=    59.2956164      HBDA=     2.0379133 |
|       IMPR=   222.5376312        VDW=     0.0000000   eefxpot=  -874.3390437 |
|      hbond=     5.9634686        noe=   989.3706021       tDB=   411.0744876 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40583 ---- delta_t= 0.0062626 --*
| E(kin)+E(poten)=      1768.511 E(kin)=       903.577 temperature=   1316.065 |
|   E(poten)=   864.9341294       grad=    13.4173665      ANGL=    32.7938415 |
|       BOND=     3.1821416       CDIH=    86.4032990      HBDA=     1.4374778 |
|       IMPR=   227.2952381        VDW=     0.0000000   eefxpot=  -931.6698743 |
|      hbond=    10.2690539        noe=  1025.7846398       tDB=   409.4383121 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062626 --*
| E(kin)+E(poten)=      1783.103 E(kin)=       903.577 temperature=   1316.065 |
|   E(poten)=   879.5263395       grad=    13.4924051      ANGL=    32.9021098 |
|       BOND=     3.1821416       CDIH=    86.4032990      HBDA=     1.4374778 |
|       IMPR=   229.1856256        VDW=     0.0000000   eefxpot=  -939.4184619 |
|      hbond=    10.2690539        noe=  1035.8256080       tDB=   419.7394858 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40352 ---- delta_t= 0.0071538 --*
| E(kin)+E(poten)=      1810.718 E(kin)=       885.078 temperature=   1289.122 |
|   E(poten)=   925.6392908       grad=    14.3371813      ANGL=    57.8145875 |
|       BOND=     9.9690934       CDIH=    58.5073116      HBDA=     0.6505296 |
|       IMPR=   207.1771571        VDW=     0.0000000   eefxpot=  -876.4895701 |
|      hbond=     7.7496758        noe=  1042.0509972       tDB=   418.2095088 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071538 --*
| E(kin)+E(poten)=      1826.064 E(kin)=       885.078 temperature=   1289.122 |
|   E(poten)=   940.9859026       grad=    14.4159893      ANGL=    58.0054565 |
|       BOND=     9.9690934       CDIH=    58.5073116      HBDA=     0.6505296 |
|       IMPR=   208.9002864        VDW=     0.0000000   eefxpot=  -883.7794898 |
|      hbond=     7.7496758        noe=  1052.2517587       tDB=   428.7312805 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40361 ---- delta_t= 0.0055957 --*
| E(kin)+E(poten)=      1744.897 E(kin)=       890.566 temperature=   1297.114 |
|   E(poten)=   854.3317698       grad=    12.9915940      ANGL=    60.6068565 |
|       BOND=     3.2032867       CDIH=    66.0966381      HBDA=     4.4394404 |
|       IMPR=   188.6787559        VDW=     0.0000000   eefxpot=  -938.1289583 |
|      hbond=     7.8527597        noe=  1034.9447147       tDB=   426.6382762 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055957 --*
| E(kin)+E(poten)=      1759.729 E(kin)=       890.566 temperature=   1297.114 |
|   E(poten)=   869.1634986       grad=    13.0643932      ANGL=    60.8069533 |
|       BOND=     3.2032867       CDIH=    66.0966381      HBDA=     4.4394404 |
|       IMPR=   190.2480220        VDW=     0.0000000   eefxpot=  -945.9315009 |
|      hbond=     7.8527597        noe=  1045.0755087       tDB=   437.3723906 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40189 ---- delta_t= 0.0055385 --*
| E(kin)+E(poten)=      1736.001 E(kin)=       863.002 temperature=   1256.968 |
|   E(poten)=   872.9986444       grad=    14.1688353      ANGL=    67.4133619 |
|       BOND=     3.4067810       CDIH=    47.9519032      HBDA=     3.2926130 |
|       IMPR=   204.6553786        VDW=     0.0000000   eefxpot=  -899.7876829 |
|      hbond=     9.3744950        noe=   999.9514386       tDB=   436.7403559 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055385 --*
| E(kin)+E(poten)=      1751.218 E(kin)=       863.002 temperature=   1256.968 |
|   E(poten)=   888.2155969       grad=    14.2487985      ANGL=    67.6359202 |
|       BOND=     3.4067810       CDIH=    47.9519032      HBDA=     3.2926130 |
|       IMPR=   206.3574932        VDW=     0.0000000   eefxpot=  -907.2711988 |
|      hbond=     9.3744950        noe=  1009.7392775       tDB=   447.7283125 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40025 ---- delta_t= 0.0063411 --*
| E(kin)+E(poten)=      1763.332 E(kin)=       872.123 temperature=   1270.253 |
|   E(poten)=   891.2086805       grad=    13.0139758      ANGL=    48.0815683 |
|       BOND=     4.1335691       CDIH=    50.4847235      HBDA=     2.9991049 |
|       IMPR=   205.9824358        VDW=     0.0000000   eefxpot=  -955.5315249 |
|      hbond=    10.5025903        noe=  1074.4797168       tDB=   450.0764968 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063411 --*
| E(kin)+E(poten)=      1779.098 E(kin)=       872.123 temperature=   1270.253 |
|   E(poten)=   906.9748198       grad=    13.0910253      ANGL=    48.2403087 |
|       BOND=     4.1335691       CDIH=    50.4847235      HBDA=     2.9991049 |
|       IMPR=   207.6956274        VDW=     0.0000000   eefxpot=  -963.4788462 |
|      hbond=    10.5025903        noe=  1084.9975192       tDB=   461.4002229 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40196 ---- delta_t= 0.0057799 --*
| E(kin)+E(poten)=      1753.853 E(kin)=       862.918 temperature=   1256.845 |
|   E(poten)=   890.9352267       grad=    13.5607677      ANGL=    71.4407550 |
|       BOND=     3.0816518       CDIH=    55.8642157      HBDA=     3.3806764 |
|       IMPR=   197.5753899        VDW=     0.0000000   eefxpot=  -942.5552778 |
|      hbond=     5.1657501        noe=  1034.4435264       tDB=   462.5385392 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057799 --*
| E(kin)+E(poten)=      1769.656 E(kin)=       862.918 temperature=   1256.845 |
|   E(poten)=   906.7384288       grad=    13.6388813      ANGL=    71.6766089 |
|       BOND=     3.0816518       CDIH=    55.8642157      HBDA=     3.3806764 |
|       IMPR=   199.2186286        VDW=     0.0000000   eefxpot=  -950.3945302 |
|      hbond=     5.1657501        noe=  1044.5697967       tDB=   474.1756306 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40156 ---- delta_t= 0.0065756 --*
| E(kin)+E(poten)=      1756.297 E(kin)=       846.883 temperature=   1233.490 |
|   E(poten)=   909.4138387       grad=    13.3976679      ANGL=    51.9577400 |
|       BOND=     5.6054756       CDIH=    55.5634447      HBDA=     3.5715329 |
|       IMPR=   216.7192968        VDW=     0.0000000   eefxpot=  -983.8981034 |
|      hbond=     8.2807781        noe=  1084.4709631       tDB=   467.1427107 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065756 --*
| E(kin)+E(poten)=      1772.456 E(kin)=       846.883 temperature=   1233.490 |
|   E(poten)=   925.5731083       grad=    13.4807361      ANGL=    52.1292735 |
|       BOND=     5.6054756       CDIH=    55.5634447      HBDA=     3.5715329 |
|       IMPR=   218.5217463        VDW=     0.0000000   eefxpot=  -992.0811615 |
|      hbond=     8.2807781        noe=  1095.0863379       tDB=   478.8956808 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40295 ---- delta_t= 0.0057728 --*
| E(kin)+E(poten)=      1750.360 E(kin)=       831.257 temperature=   1210.732 |
|   E(poten)=   919.1031086       grad=    13.5163938      ANGL=    52.0996843 |
|       BOND=     0.7717717       CDIH=    73.2497199      HBDA=     6.6315635 |
|       IMPR=   216.9605889        VDW=     0.0000000   eefxpot=  -947.9197963 |
|      hbond=     9.6832789        noe=  1029.1586186       tDB=   478.4676791 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057728 --*
| E(kin)+E(poten)=      1766.565 E(kin)=       831.257 temperature=   1210.732 |
|   E(poten)=   935.3076860       grad=    13.5980262      ANGL=    52.2716924 |
|       BOND=     0.7717717       CDIH=    73.2497199      HBDA=     6.6315635 |
|       IMPR=   218.7651053        VDW=     0.0000000   eefxpot=  -955.8038863 |
|      hbond=     9.6832789        noe=  1039.2327976       tDB=   490.5056431 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=     0.405 ---- delta_t= 0.0052019 --*
| E(kin)+E(poten)=      1736.010 E(kin)=       819.930 temperature=   1194.233 |
|   E(poten)=   916.0801402       grad=    13.2528867      ANGL=    51.2889202 |
|       BOND=     1.5264036       CDIH=    60.6207744      HBDA=     2.6282036 |
|       IMPR=   184.7227834        VDW=     0.0000000   eefxpot=  -952.3372565 |
|      hbond=     4.9250961        noe=  1069.0624102       tDB=   493.6428054 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052019 --*
| E(kin)+E(poten)=      1752.680 E(kin)=       819.930 temperature=   1194.233 |
|   E(poten)=   932.7498538       grad=    13.3336179      ANGL=    51.4582485 |
|       BOND=     1.5264036       CDIH=    60.6207744      HBDA=     2.6282036 |
|       IMPR=   186.2591151        VDW=     0.0000000   eefxpot=  -960.2578060 |
|      hbond=     4.9250961        noe=  1079.5273459       tDB=   506.0624727 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40489 ---- delta_t=  0.005274 --*
| E(kin)+E(poten)=      1767.320 E(kin)=       846.942 temperature=   1233.576 |
|   E(poten)=   920.3781920       grad=    12.7982432      ANGL=    39.1166086 |
|       BOND=     0.4537409       CDIH=    57.1653869      HBDA=     4.1474463 |
|       IMPR=   211.2736534        VDW=     0.0000000   eefxpot=  -990.8394146 |
|      hbond=    13.7665725        noe=  1076.3841575       tDB=   508.9100406 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005274 --*
| E(kin)+E(poten)=      1784.306 E(kin)=       846.942 temperature=   1233.576 |
|   E(poten)=   937.3640582       grad=    12.8797487      ANGL=    39.2457468 |
|       BOND=     0.4537409       CDIH=    57.1653869      HBDA=     4.1474463 |
|       IMPR=   213.0308573        VDW=     0.0000000   eefxpot=  -999.0804177 |
|      hbond=    13.7665725        noe=  1086.9208163       tDB=   521.7139090 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40556 ---- delta_t= 0.0064741 --*
| E(kin)+E(poten)=      1763.522 E(kin)=       813.671 temperature=   1185.117 |
|   E(poten)=   949.8510160       grad=    13.4311477      ANGL=    57.8838146 |
|       BOND=     2.9319502       CDIH=    45.3087333      HBDA=     4.4274909 |
|       IMPR=   200.8856624        VDW=     0.0000000   eefxpot=  -995.4983772 |
|      hbond=     8.5171421        noe=  1101.7382691       tDB=   523.6563307 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064741 --*
| E(kin)+E(poten)=      1781.064 E(kin)=       813.671 temperature=   1185.117 |
|   E(poten)=   967.3930093       grad=    13.5118633      ANGL=    58.0749184 |
|       BOND=     2.9319502       CDIH=    45.3087333      HBDA=     4.4274909 |
|       IMPR=   202.5564431        VDW=     0.0000000   eefxpot= -1003.7780097 |
|      hbond=     8.5171421        noe=  1112.5230641       tDB=   536.8312770 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40091 ---- delta_t= 0.0051089 --*
| E(kin)+E(poten)=      1784.217 E(kin)=       801.662 temperature=   1167.626 |
|   E(poten)=   982.5550386       grad=    13.9823780      ANGL=    55.7399244 |
|       BOND=     3.2046602       CDIH=    48.6992848      HBDA=     0.9244789 |
|       IMPR=   223.3353813        VDW=     0.0000000   eefxpot= -1084.4123737 |
|      hbond=    16.4224471        noe=  1180.9940796       tDB=   537.6471560 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051089 --*
| E(kin)+E(poten)=      1802.327 E(kin)=       801.662 temperature=   1167.626 |
|   E(poten)=  1000.6647019       grad=    14.0648774      ANGL=    55.9239484 |
|       BOND=     3.2046602       CDIH=    48.6992848      HBDA=     0.9244789 |
|       IMPR=   225.1928688        VDW=     0.0000000   eefxpot= -1093.4314660 |
|      hbond=    16.4224471        noe=  1192.5545232       tDB=   551.1739565 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40625 ---- delta_t= 0.0062414 --*
| E(kin)+E(poten)=      1770.812 E(kin)=       796.559 temperature=   1160.193 |
|   E(poten)=   974.2532148       grad=    13.8132409      ANGL=    58.3061787 |
|       BOND=     4.0050997       CDIH=    51.5325999      HBDA=     3.5511153 |
|       IMPR=   220.8700828        VDW=     0.0000000   eefxpot= -1034.9162735 |
|      hbond=    10.2163595        noe=  1115.0900410       tDB=   545.5980114 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062414 --*
| E(kin)+E(poten)=      1788.876 E(kin)=       796.559 temperature=   1160.193 |
|   E(poten)=   992.3170788       grad=    13.8970279      ANGL=    58.4986713 |
|       BOND=     4.0050997       CDIH=    51.5325999      HBDA=     3.5511153 |
|       IMPR=   222.7070733        VDW=     0.0000000   eefxpot= -1043.5237381 |
|      hbond=    10.2163595        noe=  1126.0050803       tDB=   559.3248175 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=    0.4017 ---- delta_t= 0.0062535 --*
| E(kin)+E(poten)=      1681.506 E(kin)=       793.578 temperature=   1155.852 |
|   E(poten)=   887.9277641       grad=    12.8641572      ANGL=    51.6569352 |
|       BOND=     2.8186026       CDIH=    58.1315137      HBDA=     0.8246863 |
|       IMPR=   184.1417308        VDW=     0.0000000   eefxpot= -1059.5712687 |
|      hbond=    16.6104290        noe=  1080.7942831       tDB=   552.5208521 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062535 --*
| E(kin)+E(poten)=      1698.876 E(kin)=       793.578 temperature=   1155.852 |
|   E(poten)=   905.2983145       grad=    12.9390309      ANGL=    51.8274777 |
|       BOND=     2.8186026       CDIH=    58.1315137      HBDA=     0.8246863 |
|       IMPR=   185.6732284        VDW=     0.0000000   eefxpot= -1068.3836702 |
|      hbond=    16.6104290        noe=  1091.3740862       tDB=   566.4219608 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40401 ---- delta_t= 0.0055635 --*
| E(kin)+E(poten)=      1788.662 E(kin)=       738.725 temperature=   1075.957 |
|   E(poten)=  1049.9371710       grad=    14.5268932      ANGL=    69.4167459 |
|       BOND=     1.3636377       CDIH=    62.1287502      HBDA=     4.5695393 |
|       IMPR=   206.2939194        VDW=     0.0000000   eefxpot=  -931.3924647 |
|      hbond=     8.0928890        noe=  1062.1846064       tDB=   567.2795477 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055635 --*
| E(kin)+E(poten)=      1807.530 E(kin)=       738.725 temperature=   1075.957 |
|   E(poten)=  1068.8058103       grad=    14.6131008      ANGL=    69.6459213 |
|       BOND=     1.3636377       CDIH=    62.1287502      HBDA=     4.5695393 |
|       IMPR=   208.0096885        VDW=     0.0000000   eefxpot=  -939.1389580 |
|      hbond=     8.0928890        noe=  1072.5825524       tDB=   581.5517898 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40028 ---- delta_t= 0.0066553 --*
| E(kin)+E(poten)=      1717.831 E(kin)=       782.041 temperature=   1139.047 |
|   E(poten)=   935.7904734       grad=    12.8577498      ANGL=    47.7505433 |
|       BOND=     1.8572772       CDIH=    61.6450114      HBDA=     1.8840787 |
|       IMPR=   166.2072277        VDW=     0.0000000   eefxpot= -1104.2903720 |
|      hbond=     2.6495576        noe=  1172.7997553       tDB=   585.2873942 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066553 --*
| E(kin)+E(poten)=      1736.392 E(kin)=       782.041 temperature=   1139.047 |
|   E(poten)=   954.3516456       grad=    12.9333033      ANGL=    47.9081872 |
|       BOND=     1.8572772       CDIH=    61.6450114      HBDA=     1.8840787 |
|       IMPR=   167.5895921        VDW=     0.0000000   eefxpot= -1113.4748810 |
|      hbond=     2.6495576        noe=  1184.2797911       tDB=   600.0130313 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40534 ---- delta_t= 0.0073084 --*
| E(kin)+E(poten)=      1739.191 E(kin)=       761.091 temperature=   1108.534 |
|   E(poten)=   978.1001418       grad=    12.4218084      ANGL=    48.3598928 |
|       BOND=     3.0292181       CDIH=    51.3225590      HBDA=     9.6131136 |
|       IMPR=   165.7223139        VDW=     0.0000000   eefxpot= -1076.6402973 |
|      hbond=    16.1057553        noe=  1154.7406842       tDB=   605.8469021 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073084 --*
| E(kin)+E(poten)=      1758.320 E(kin)=       761.091 temperature=   1108.534 |
|   E(poten)=   997.2292943       grad=    12.4968066      ANGL=    48.5195512 |
|       BOND=     3.0292181       CDIH=    51.3225590      HBDA=     9.6131136 |
|       IMPR=   167.1006544        VDW=     0.0000000   eefxpot= -1085.5948967 |
|      hbond=    16.1057553        noe=  1166.0439696       tDB=   621.0893696 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40456 ---- delta_t= 0.0055493 --*
| E(kin)+E(poten)=      1761.345 E(kin)=       763.612 temperature=   1112.206 |
|   E(poten)=   997.7328855       grad=    14.1884780      ANGL=    45.3512967 |
|       BOND=     1.3110265       CDIH=    74.9566973      HBDA=     4.5378126 |
|       IMPR=   213.7352604        VDW=     0.0000000   eefxpot= -1110.7051356 |
|      hbond=     8.3021978        noe=  1136.0835328       tDB=   624.1601970 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055493 --*
| E(kin)+E(poten)=      1780.860 E(kin)=       763.612 temperature=   1112.206 |
|   E(poten)=  1017.2474857       grad=    14.2716901      ANGL=    45.5010234 |
|       BOND=     1.3110265       CDIH=    74.9566973      HBDA=     4.5378126 |
|       IMPR=   215.5129104        VDW=     0.0000000   eefxpot= -1119.9429419 |
|      hbond=     8.3021978        noe=  1147.2049174       tDB=   639.8638422 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40192 ---- delta_t= 0.0067451 --*
| E(kin)+E(poten)=      1725.531 E(kin)=       745.413 temperature=   1085.699 |
|   E(poten)=   980.1172686       grad=    13.4103846      ANGL=    46.0494188 |
|       BOND=     3.5845514       CDIH=    56.3514208      HBDA=     3.5029008 |
|       IMPR=   189.4635464        VDW=     0.0000000   eefxpot= -1104.2311562 |
|      hbond=     4.1777337        noe=  1139.6948634       tDB=   641.5239896 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067451 --*
| E(kin)+E(poten)=      1745.370 E(kin)=       745.413 temperature=   1085.699 |
|   E(poten)=   999.9569200       grad=    13.4921846      ANGL=    46.2014498 |
|       BOND=     3.5845514       CDIH=    56.3514208      HBDA=     3.5029008 |
|       IMPR=   191.0393154        VDW=     0.0000000   eefxpot= -1113.4150504 |
|      hbond=     4.1777337        noe=  1150.8503901       tDB=   657.6642085 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40537 ---- delta_t= 0.0061866 --*
| E(kin)+E(poten)=      1714.674 E(kin)=       725.381 temperature=   1056.522 |
|   E(poten)=   989.2928955       grad=    13.5500044      ANGL=    52.1974597 |
|       BOND=     6.2645293       CDIH=    55.2341595      HBDA=     4.3663215 |
|       IMPR=   170.2379301        VDW=     0.0000000   eefxpot= -1118.3638470 |
|      hbond=     4.2575928        noe=  1163.2549647       tDB=   651.8437848 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061866 --*
| E(kin)+E(poten)=      1734.748 E(kin)=       725.381 temperature=   1056.522 |
|   E(poten)=  1009.3668218       grad=    13.6269573      ANGL=    52.3697858 |
|       BOND=     6.2645293       CDIH=    55.2341595      HBDA=     4.3663215 |
|       IMPR=   171.6538296        VDW=     0.0000000   eefxpot= -1127.6654801 |
|      hbond=     4.2575928        noe=  1174.6423477       tDB=   668.2437357 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40287 ---- delta_t= 0.0052976 --*
| E(kin)+E(poten)=      1787.772 E(kin)=       728.869 temperature=   1061.602 |
|   E(poten)=  1058.9033449       grad=    14.2635833      ANGL=    56.4651783 |
|       BOND=     3.0058934       CDIH=    56.2761537      HBDA=     2.3330451 |
|       IMPR=   231.6597272        VDW=     0.0000000   eefxpot= -1172.4131111 |
|      hbond=    11.5907809        noe=  1205.4012231       tDB=   664.5844543 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052976 --*
| E(kin)+E(poten)=      1808.654 E(kin)=       728.869 temperature=   1061.602 |
|   E(poten)=  1079.7851846       grad=    14.3494058      ANGL=    56.6515967 |
|       BOND=     3.0058934       CDIH=    56.2761537      HBDA=     2.3330451 |
|       IMPR=   233.5864376        VDW=     0.0000000   eefxpot= -1182.1640532 |
|      hbond=    11.5907809        noe=  1217.2004291       tDB=   681.3049012 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40233 ---- delta_t= 0.0057717 --*
| E(kin)+E(poten)=      1752.260 E(kin)=       715.998 temperature=   1042.856 |
|   E(poten)=  1036.2613168       grad=    13.1184417      ANGL=    48.7906117 |
|       BOND=     2.8197825       CDIH=    63.2047597      HBDA=     1.5885840 |
|       IMPR=   157.2214813        VDW=     0.0000000   eefxpot= -1170.9649761 |
|      hbond=    17.9120784        noe=  1241.7368130       tDB=   673.9521823 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057717 --*
| E(kin)+E(poten)=      1773.100 E(kin)=       715.998 temperature=   1042.856 |
|   E(poten)=  1057.1021034       grad=    13.1939102      ANGL=    48.9516868 |
|       BOND=     2.8197825       CDIH=    63.2047597      HBDA=     1.5885840 |
|       IMPR=   158.5290951        VDW=     0.0000000   eefxpot= -1180.7039126 |
|      hbond=    17.9120784        noe=  1253.8916348       tDB=   690.9083947 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40045 ---- delta_t= 0.0073809 --*
| E(kin)+E(poten)=      1766.800 E(kin)=       713.939 temperature=   1039.857 |
|   E(poten)=  1052.8607336       grad=    13.0335559      ANGL=    37.3944384 |
|       BOND=     1.9879114       CDIH=    74.2705247      HBDA=     3.0576300 |
|       IMPR=   182.8623970        VDW=     0.0000000   eefxpot= -1156.1443750 |
|      hbond=     3.6853032        noe=  1217.7894530       tDB=   687.9574509 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073809 --*
| E(kin)+E(poten)=      1788.058 E(kin)=       713.939 temperature=   1039.857 |
|   E(poten)=  1074.1188807       grad=    13.1136680      ANGL=    37.5178947 |
|       BOND=     1.9879114       CDIH=    74.2705247      HBDA=     3.0576300 |
|       IMPR=   184.3832765        VDW=     0.0000000   eefxpot= -1165.7601097 |
|      hbond=     3.6853032        noe=  1229.7104750       tDB=   705.2659748 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40369 ---- delta_t= 0.0052204 --*
| E(kin)+E(poten)=      1764.759 E(kin)=       706.431 temperature=   1028.922 |
|   E(poten)=  1058.3271245       grad=    13.5229782      ANGL=    37.9475321 |
|       BOND=     8.6495966       CDIH=    60.3781746      HBDA=     5.0010641 |
|       IMPR=   186.2271754        VDW=     0.0000000   eefxpot= -1137.7803649 |
|      hbond=     7.5102704        noe=  1178.0112187       tDB=   712.3824575 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052204 --*
| E(kin)+E(poten)=      1786.424 E(kin)=       706.431 temperature=   1028.922 |
|   E(poten)=  1079.9924448       grad=    13.6039394      ANGL=    38.0728172 |
|       BOND=     8.6495966       CDIH=    60.3781746      HBDA=     5.0010641 |
|       IMPR=   187.7760526        VDW=     0.0000000   eefxpot= -1147.2434421 |
|      hbond=     7.5102704        noe=  1189.5423388       tDB=   730.3055725 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40009 ---- delta_t= 0.0060543 --*
| E(kin)+E(poten)=      1770.313 E(kin)=       694.690 temperature=   1011.821 |
|   E(poten)=  1075.6223448       grad=    13.0717819      ANGL=    45.3095978 |
|       BOND=     1.3226086       CDIH=    47.8396803      HBDA=     2.7719484 |
|       IMPR=   201.1995284        VDW=     0.0000000   eefxpot= -1164.9734201 |
|      hbond=     4.4950173        noe=  1203.3761207       tDB=   734.2812634 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060543 --*
| E(kin)+E(poten)=      1792.700 E(kin)=       694.690 temperature=   1011.821 |
|   E(poten)=  1098.0097285       grad=    13.1593844      ANGL=    45.4591846 |
|       BOND=     1.3226086       CDIH=    47.8396803      HBDA=     2.7719484 |
|       IMPR=   202.8729097        VDW=     0.0000000   eefxpot= -1174.6625318 |
|      hbond=     4.4950173        noe=  1215.1556475       tDB=   752.7552639 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40316 ---- delta_t= 0.0068715 --*
| E(kin)+E(poten)=      1779.415 E(kin)=       696.239 temperature=   1014.077 |
|   E(poten)=  1083.1761786       grad=    13.4919636      ANGL=    43.1547897 |
|       BOND=     4.3587721       CDIH=    45.6121471      HBDA=     0.5472945 |
|       IMPR=   193.3563777        VDW=     0.0000000   eefxpot= -1173.9316379 |
|      hbond=     3.0531972        noe=  1213.7709128       tDB=   753.2543254 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068715 --*
| E(kin)+E(poten)=      1802.235 E(kin)=       696.239 temperature=   1014.077 |
|   E(poten)=  1105.9956174       grad=    13.5781633      ANGL=    43.2972625 |
|       BOND=     4.3587721       CDIH=    45.6121471      HBDA=     0.5472945 |
|       IMPR=   194.9645437        VDW=     0.0000000   eefxpot= -1183.6953554 |
|      hbond=     3.0531972        noe=  1225.6520563       tDB=   772.2056992 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40465 ---- delta_t= 0.0064039 --*
| E(kin)+E(poten)=      1798.666 E(kin)=       685.772 temperature=    998.831 |
|   E(poten)=  1112.8945721       grad=    13.4142036      ANGL=    48.2827283 |
|       BOND=     1.7782029       CDIH=    63.4135890      HBDA=     0.5552692 |
|       IMPR=   169.7057622        VDW=     0.0000000   eefxpot= -1177.2296273 |
|      hbond=     7.5512335        noe=  1231.2853480       tDB=   767.5520663 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064039 --*
| E(kin)+E(poten)=      1821.810 E(kin)=       685.772 temperature=    998.831 |
|   E(poten)=  1136.0384476       grad=    13.4944261      ANGL=    48.4421289 |
|       BOND=     1.7782029       CDIH=    63.4135890      HBDA=     0.5552692 |
|       IMPR=   171.1172380        VDW=     0.0000000   eefxpot= -1187.0208745 |
|      hbond=     7.5512335        noe=  1243.3384060       tDB=   786.8632547 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40112 ---- delta_t= 0.0056852 --*
| E(kin)+E(poten)=      1792.575 E(kin)=       668.248 temperature=    973.307 |
|   E(poten)=  1124.3274498       grad=    13.4999436      ANGL=    47.6445617 |
|       BOND=     2.1711481       CDIH=    50.4554001      HBDA=     6.2190094 |
|       IMPR=   215.4093894        VDW=     0.0000000   eefxpot= -1279.6606203 |
|      hbond=    11.8475180        noe=  1281.4648933       tDB=   788.7761502 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056852 --*
| E(kin)+E(poten)=      1816.271 E(kin)=       668.248 temperature=    973.307 |
|   E(poten)=  1148.0229765       grad=    13.5879910      ANGL=    47.8018582 |
|       BOND=     2.1711481       CDIH=    50.4554001      HBDA=     6.2190094 |
|       IMPR=   217.2009275        VDW=     0.0000000   eefxpot= -1290.3034280 |
|      hbond=    11.8475180        noe=  1294.0093532       tDB=   808.6211901 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40054 ---- delta_t= 0.0068815 --*
| E(kin)+E(poten)=      1805.317 E(kin)=       672.841 temperature=    979.997 |
|   E(poten)=  1132.4761596       grad=    14.1949974      ANGL=    57.7137830 |
|       BOND=     2.2368768       CDIH=    62.3426495      HBDA=     1.0369440 |
|       IMPR=   217.9337041        VDW=     0.0000000   eefxpot= -1287.9016503 |
|      hbond=     5.1874831        noe=  1264.5137776       tDB=   809.4125919 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068815 --*
| E(kin)+E(poten)=      1829.350 E(kin)=       672.841 temperature=    979.997 |
|   E(poten)=  1156.5095176       grad=    14.2828297      ANGL=    57.9043237 |
|       BOND=     2.2368768       CDIH=    62.3426495      HBDA=     1.0369440 |
|       IMPR=   219.7462939        VDW=     0.0000000   eefxpot= -1298.6133362 |
|      hbond=     5.1874831        noe=  1276.8913231       tDB=   829.7769598 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40114 ---- delta_t= 0.0056345 --*
| E(kin)+E(poten)=      1804.923 E(kin)=       656.156 temperature=    955.695 |
|   E(poten)=  1148.7671275       grad=    14.0614720      ANGL=    46.1606009 |
|       BOND=     0.8058762       CDIH=    60.6561446      HBDA=     3.9608911 |
|       IMPR=   224.3216466        VDW=     0.0000000   eefxpot= -1247.0678483 |
|      hbond=    14.8450720        noe=  1221.5610537       tDB=   823.5236906 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056345 --*
| E(kin)+E(poten)=      1829.246 E(kin)=       656.156 temperature=    955.695 |
|   E(poten)=  1173.0900955       grad=    14.1517233      ANGL=    46.3129983 |
|       BOND=     0.8058762       CDIH=    60.6561446      HBDA=     3.9608911 |
|       IMPR=   226.1873379        VDW=     0.0000000   eefxpot= -1257.4397569 |
|      hbond=    14.8450720        noe=  1233.5186327       tDB=   844.2428995 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40418 ---- delta_t= 0.0065462 --*
| E(kin)+E(poten)=      1813.951 E(kin)=       627.445 temperature=    913.878 |
|   E(poten)=  1186.5057708       grad=    13.9620915      ANGL=    59.2763936 |
|       BOND=     3.0928956       CDIH=    51.1229697      HBDA=     3.9472104 |
|       IMPR=   207.5648233        VDW=     0.0000000   eefxpot= -1260.6392775 |
|      hbond=     7.0976448        noe=  1269.6703087       tDB=   845.3728022 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065462 --*
| E(kin)+E(poten)=      1839.086 E(kin)=       627.445 temperature=    913.878 |
|   E(poten)=  1211.6405324       grad=    14.0525720      ANGL=    59.4720892 |
|       BOND=     3.0928956       CDIH=    51.1229697      HBDA=     3.9472104 |
|       IMPR=   209.2911567        VDW=     0.0000000   eefxpot= -1271.1241162 |
|      hbond=     7.0976448        noe=  1282.0989877       tDB=   866.6416945 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40118 ---- delta_t= 0.0054984 --*
| E(kin)+E(poten)=      1842.560 E(kin)=       628.398 temperature=    915.266 |
|   E(poten)=  1214.1620372       grad=    14.7129701      ANGL=    64.9846715 |
|       BOND=     4.7527804       CDIH=    61.4381972      HBDA=     2.2708314 |
|       IMPR=   202.9563215        VDW=     0.0000000   eefxpot= -1282.5718158 |
|      hbond=    10.9506249        noe=  1275.6451914       tDB=   873.7352348 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054984 --*
| E(kin)+E(poten)=      1868.265 E(kin)=       628.398 temperature=    915.266 |
|   E(poten)=  1239.8671230       grad=    14.8000346      ANGL=    65.1992150 |
|       BOND=     4.7527804       CDIH=    61.4381972      HBDA=     2.2708314 |
|       IMPR=   204.6443302        VDW=     0.0000000   eefxpot= -1293.2390976 |
|      hbond=    10.9506249        noe=  1288.1322074       tDB=   895.7180341 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40541 ---- delta_t= 0.0059528 --*
| E(kin)+E(poten)=      1839.787 E(kin)=       625.379 temperature=    910.869 |
|   E(poten)=  1214.4074277       grad=    14.3775234      ANGL=    51.4299263 |
|       BOND=     0.8255275       CDIH=    53.5189926      HBDA=     3.6751344 |
|       IMPR=   226.0652835        VDW=     0.0000000   eefxpot= -1317.3932739 |
|      hbond=     5.1916021        noe=  1298.4764110       tDB=   892.6178244 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059528 --*
| E(kin)+E(poten)=      1866.048 E(kin)=       625.379 temperature=    910.869 |
|   E(poten)=  1240.6688593       grad=    14.4722751      ANGL=    51.5997198 |
|       BOND=     0.8255275       CDIH=    53.5189926      HBDA=     3.6751344 |
|       IMPR=   227.9454908        VDW=     0.0000000   eefxpot= -1328.3501639 |
|      hbond=     5.1916021        noe=  1311.1873023       tDB=   915.0752538 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40155 ---- delta_t= 0.0069857 --*
| E(kin)+E(poten)=      1829.547 E(kin)=       626.127 temperature=    911.958 |
|   E(poten)=  1203.4201622       grad=    14.9298030      ANGL=    61.6875050 |
|       BOND=     3.2359293       CDIH=    72.7464655      HBDA=     2.5415979 |
|       IMPR=   173.1673488        VDW=     0.0000000   eefxpot= -1327.5738396 |
|      hbond=     7.2507827        noe=  1299.9477271       tDB=   910.4166454 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069857 --*
| E(kin)+E(poten)=      1855.780 E(kin)=       626.127 temperature=    911.958 |
|   E(poten)=  1229.6525444       grad=    15.0127067      ANGL=    61.8911614 |
|       BOND=     3.2359293       CDIH=    72.7464655      HBDA=     2.5415979 |
|       IMPR=   174.6075928        VDW=     0.0000000   eefxpot= -1338.6153569 |
|      hbond=     7.2507827        noe=  1312.6722001       tDB=   933.3221714 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40231 ---- delta_t= 0.0058627 --*
| E(kin)+E(poten)=      1828.346 E(kin)=       611.123 temperature=    890.104 |
|   E(poten)=  1217.2231549       grad=    13.6461850      ANGL=    44.4954384 |
|       BOND=     1.9510675       CDIH=    54.2169140      HBDA=     6.6659870 |
|       IMPR=   182.2020193        VDW=     0.0000000   eefxpot= -1325.8960853 |
|      hbond=    10.9629651        noe=  1326.0398343       tDB=   916.5850147 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058627 --*
| E(kin)+E(poten)=      1855.022 E(kin)=       611.123 temperature=    890.104 |
|   E(poten)=  1243.8989890       grad=    13.7340811      ANGL=    44.6423391 |
|       BOND=     1.9510675       CDIH=    54.2169140      HBDA=     6.6659870 |
|       IMPR=   183.7173929        VDW=     0.0000000   eefxpot= -1336.9235584 |
|      hbond=    10.9629651        noe=  1339.0202724       tDB=   939.6456094 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=    0.4034 ---- delta_t= 0.0063805 --*
| E(kin)+E(poten)=      1855.068 E(kin)=       592.530 temperature=    863.023 |
|   E(poten)=  1262.5379207       grad=    14.0269933      ANGL=    54.8093010 |
|       BOND=     1.6142035       CDIH=    43.0214789      HBDA=     2.6393638 |
|       IMPR=   215.2845299        VDW=     0.0000000   eefxpot= -1351.1672057 |
|      hbond=    13.4831193        noe=  1337.3295572       tDB=   945.5235730 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063805 --*
| E(kin)+E(poten)=      1882.681 E(kin)=       592.530 temperature=    863.023 |
|   E(poten)=  1290.1514205       grad=    14.1224402      ANGL=    54.9902539 |
|       BOND=     1.6142035       CDIH=    43.0214789      HBDA=     2.6393638 |
|       IMPR=   217.0751035        VDW=     0.0000000   eefxpot= -1362.4051910 |
|      hbond=    13.4831193        noe=  1350.4206956       tDB=   969.3123930 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=    0.4041 ---- delta_t= 0.0070756 --*
| E(kin)+E(poten)=      1819.250 E(kin)=       600.211 temperature=    874.211 |
|   E(poten)=  1219.0392169       grad=    13.4753813      ANGL=    52.5379334 |
|       BOND=     2.5545002       CDIH=    50.6315363      HBDA=     7.1306806 |
|       IMPR=   175.8450007        VDW=     0.0000000   eefxpot= -1392.6452906 |
|      hbond=    18.5755591        noe=  1337.0759954       tDB=   967.3333017 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070756 --*
| E(kin)+E(poten)=      1846.729 E(kin)=       600.211 temperature=    874.211 |
|   E(poten)=  1246.5178406       grad=    13.5615134      ANGL=    52.7113801 |
|       BOND=     2.5545002       CDIH=    50.6315363      HBDA=     7.1306806 |
|       IMPR=   177.3074889        VDW=     0.0000000   eefxpot= -1404.2278052 |
|      hbond=    18.5755591        noe=  1350.1636028       tDB=   991.6708977 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40213 ---- delta_t= 0.0052861 --*
| E(kin)+E(poten)=      1867.171 E(kin)=       583.477 temperature=    849.837 |
|   E(poten)=  1283.6946194       grad=    15.3879966      ANGL=    60.8082005 |
|       BOND=     4.6750322       CDIH=    58.5875615      HBDA=     3.8180517 |
|       IMPR=   213.7231870        VDW=     0.0000000   eefxpot= -1379.4179991 |
|      hbond=     9.4094122        noe=  1315.2826707       tDB=   996.8085027 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052861 --*
| E(kin)+E(poten)=      1895.631 E(kin)=       583.477 temperature=    849.837 |
|   E(poten)=  1312.1546490       grad=    15.4821727      ANGL=    61.0089550 |
|       BOND=     4.6750322       CDIH=    58.5875615      HBDA=     3.8180517 |
|       IMPR=   215.5007375        VDW=     0.0000000   eefxpot= -1390.8907141 |
|      hbond=     9.4094122        noe=  1328.1580839       tDB=  1021.8875291 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40085 ---- delta_t= 0.0054639 --*
| E(kin)+E(poten)=      1817.200 E(kin)=       590.445 temperature=    859.986 |
|   E(poten)=  1226.7555892       grad=    13.1937603      ANGL=    37.5212087 |
|       BOND=     2.0841820       CDIH=    42.5957685      HBDA=     5.1038770 |
|       IMPR=   169.3859129        VDW=     0.0000000   eefxpot= -1342.4874903 |
|      hbond=    11.3790182        noe=  1285.3832528       tDB=  1015.7898594 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054639 --*
| E(kin)+E(poten)=      1845.706 E(kin)=       590.445 temperature=    859.986 |
|   E(poten)=  1255.2615666       grad=    13.2837685      ANGL=    37.6450841 |
|       BOND=     2.0841820       CDIH=    42.5957685      HBDA=     5.1038770 |
|       IMPR=   170.7947237        VDW=     0.0000000   eefxpot= -1353.6531819 |
|      hbond=    11.3790182        noe=  1297.9658623       tDB=  1041.3462327 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=    0.4008 ---- delta_t= 0.0063782 --*
| E(kin)+E(poten)=      1835.907 E(kin)=       557.810 temperature=    812.453 |
|   E(poten)=  1278.0974017       grad=    14.4043842      ANGL=    54.9779589 |
|       BOND=     3.1218343       CDIH=    52.8397111      HBDA=     1.6918556 |
|       IMPR=   180.5435554        VDW=     0.0000000   eefxpot= -1393.2133716 |
|      hbond=    12.6105070        noe=  1327.2409000       tDB=  1038.2844510 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063782 --*
| E(kin)+E(poten)=      1865.117 E(kin)=       557.810 temperature=    812.453 |
|   E(poten)=  1307.3076161       grad=    14.4945196      ANGL=    55.1594675 |
|       BOND=     3.1218343       CDIH=    52.8397111      HBDA=     1.6918556 |
|       IMPR=   182.0451425        VDW=     0.0000000   eefxpot= -1404.8007757 |
|      hbond=    12.6105070        noe=  1340.2327420       tDB=  1064.4071320 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40219 ---- delta_t=  0.005374 --*
| E(kin)+E(poten)=      1851.581 E(kin)=       559.485 temperature=    814.894 |
|   E(poten)=  1292.0954456       grad=    13.7049091      ANGL=    47.8464945 |
|       BOND=     0.8662806       CDIH=    54.5109309      HBDA=     6.7613444 |
|       IMPR=   177.3354880        VDW=     0.0000000   eefxpot= -1456.4676975 |
|      hbond=    11.9142757        noe=  1391.1547933       tDB=  1058.1735357 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005374 --*
| E(kin)+E(poten)=      1881.340 E(kin)=       559.485 temperature=    814.894 |
|   E(poten)=  1321.8548445       grad=    13.7950194      ANGL=    48.0044571 |
|       BOND=     0.8662806       CDIH=    54.5109309      HBDA=     6.7613444 |
|       IMPR=   178.8104198        VDW=     0.0000000   eefxpot= -1468.5814063 |
|      hbond=    11.9142757        noe=  1404.7721759       tDB=  1084.7963664 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=   0.40414 ---- delta_t= 0.0058607 --*
| E(kin)+E(poten)=      1840.465 E(kin)=       543.852 temperature=    792.124 |
|   E(poten)=  1296.6127019       grad=    14.2281568      ANGL=    57.9262319 |
|       BOND=     1.4034755       CDIH=    34.3154802      HBDA=     1.4066623 |
|       IMPR=   196.2250045        VDW=     0.0000000   eefxpot= -1423.5790736 |
|      hbond=    15.3445985        noe=  1334.3476912       tDB=  1079.2226315 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058607 --*
| E(kin)+E(poten)=      1870.662 E(kin)=       543.852 temperature=    792.124 |
|   E(poten)=  1326.8104576       grad=    14.3267531      ANGL=    58.1174682 |
|       BOND=     1.4034755       CDIH=    34.3154802      HBDA=     1.4066623 |
|       IMPR=   197.8569940        VDW=     0.0000000   eefxpot= -1435.4188802 |
|      hbond=    15.3445985        noe=  1347.4093335       tDB=  1106.3753257 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40567 ---- delta_t= 0.0062874 --*
| E(kin)+E(poten)=      1849.705 E(kin)=       543.748 temperature=    791.972 |
|   E(poten)=  1305.9573226       grad=    13.3375174      ANGL=    46.0530243 |
|       BOND=     4.3274385       CDIH=    39.1889161      HBDA=     2.1520008 |
|       IMPR=   182.6466516        VDW=     0.0000000   eefxpot= -1476.4349544 |
|      hbond=    12.8232684        noe=  1392.9677828       tDB=  1102.2331944 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062874 --*
| E(kin)+E(poten)=      1880.464 E(kin)=       543.748 temperature=    791.972 |
|   E(poten)=  1336.7162264       grad=    13.4310048      ANGL=    46.2050692 |
|       BOND=     4.3274385       CDIH=    39.1889161      HBDA=     2.1520008 |
|       IMPR=   184.1657439        VDW=     0.0000000   eefxpot= -1488.7146267 |
|      hbond=    12.8232684        noe=  1406.6039685       tDB=  1129.9644475 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40108 ---- delta_t= 0.0053133 --*
| E(kin)+E(poten)=      1881.984 E(kin)=       533.811 temperature=    777.500 |
|   E(poten)=  1348.1729762       grad=    14.5023074      ANGL=    54.3402208 |
|       BOND=     4.9744152       CDIH=    40.9215876      HBDA=     1.4449937 |
|       IMPR=   199.6847650        VDW=     0.0000000   eefxpot= -1476.1649399 |
|      hbond=    11.0466161        noe=  1380.7387498       tDB=  1131.1865678 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053133 --*
| E(kin)+E(poten)=      1913.522 E(kin)=       533.811 temperature=    777.500 |
|   E(poten)=  1379.7109286       grad=    14.6008776      ANGL=    54.5196185 |
|       BOND=     4.9744152       CDIH=    40.9215876      HBDA=     1.4449937 |
|       IMPR=   201.3455531        VDW=     0.0000000   eefxpot= -1488.4422768 |
|      hbond=    11.0466161        noe=  1394.2538226       tDB=  1159.6465986 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40428 ---- delta_t= 0.0062929 --*
| E(kin)+E(poten)=      1831.162 E(kin)=       522.534 temperature=    761.074 |
|   E(poten)=  1308.6283980       grad=    13.6933233      ANGL=    48.8749707 |
|       BOND=     1.8959166       CDIH=    38.5566785      HBDA=     5.3681683 |
|       IMPR=   174.0110907        VDW=     0.0000000   eefxpot= -1501.6393478 |
|      hbond=    10.6203144        noe=  1389.8804348       tDB=  1141.0601717 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062929 --*
| E(kin)+E(poten)=      1862.595 E(kin)=       522.534 temperature=    761.074 |
|   E(poten)=  1340.0612453       grad=    13.7888221      ANGL=    49.0363288 |
|       BOND=     1.8959166       CDIH=    38.5566785      HBDA=     5.3681683 |
|       IMPR=   175.4583543        VDW=     0.0000000   eefxpot= -1514.1285972 |
|      hbond=    10.6203144        noe=  1403.4856355       tDB=  1169.7684461 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40067 ---- delta_t= 0.0060803 --*
| E(kin)+E(poten)=      1878.034 E(kin)=       513.667 temperature=    748.159 |
|   E(poten)=  1364.3667930       grad=    13.7235104      ANGL=    51.8240834 |
|       BOND=     1.3576318       CDIH=    41.9984007      HBDA=     0.9309311 |
|       IMPR=   178.2350813        VDW=     0.0000000   eefxpot= -1502.6837687 |
|      hbond=     5.9549589        noe=  1400.6037529       tDB=  1186.1457216 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060803 --*
| E(kin)+E(poten)=      1910.742 E(kin)=       513.667 temperature=    748.159 |
|   E(poten)=  1397.0750407       grad=    13.8158286      ANGL=    51.9951795 |
|       BOND=     1.3576318       CDIH=    41.9984007      HBDA=     0.9309311 |
|       IMPR=   179.7174953        VDW=     0.0000000   eefxpot= -1515.1818656 |
|      hbond=     5.9549589        noe=  1414.3140872       tDB=  1215.9882220 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=    0.4033 ---- delta_t= 0.0050163 --*
| E(kin)+E(poten)=      1923.865 E(kin)=       506.409 temperature=    737.588 |
|   E(poten)=  1417.4564908       grad=    14.2262690      ANGL=    56.1959196 |
|       BOND=     2.1226840       CDIH=    48.8466563      HBDA=     4.3030281 |
|       IMPR=   167.2355662        VDW=     0.0000000   eefxpot= -1509.3068192 |
|      hbond=    18.6538372        noe=  1400.0590636       tDB=  1229.3465550 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050163 --*
| E(kin)+E(poten)=      1957.523 E(kin)=       506.409 temperature=    737.588 |
|   E(poten)=  1451.1143266       grad=    14.3179606      ANGL=    56.3814490 |
|       BOND=     2.1226840       CDIH=    48.8466563      HBDA=     4.3030281 |
|       IMPR=   168.6264716        VDW=     0.0000000   eefxpot= -1521.8597889 |
|      hbond=    18.6538372        noe=  1413.7637520       tDB=  1260.2762373 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40323 ---- delta_t=  0.005817 --*
| E(kin)+E(poten)=      1915.268 E(kin)=       500.421 temperature=    728.866 |
|   E(poten)=  1414.8474019       grad=    13.5604900      ANGL=    42.0701592 |
|       BOND=     2.9067798       CDIH=    53.4311468      HBDA=     3.9120128 |
|       IMPR=   162.3178890        VDW=     0.0000000   eefxpot= -1538.3608137 |
|      hbond=    13.8748571        noe=  1418.2586714       tDB=  1256.4366995 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005817 --*
| E(kin)+E(poten)=      1949.457 E(kin)=       500.421 temperature=    728.866 |
|   E(poten)=  1449.0364068       grad=    13.6520658      ANGL=    42.2090511 |
|       BOND=     2.9067798       CDIH=    53.4311468      HBDA=     3.9120128 |
|       IMPR=   163.6679088        VDW=     0.0000000   eefxpot= -1551.1555683 |
|      hbond=    13.8748571        noe=  1432.1423431       tDB=  1288.0478754 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40423 ---- delta_t= 0.0061231 --*
| E(kin)+E(poten)=      1957.490 E(kin)=       489.508 temperature=    712.972 |
|   E(poten)=  1467.9813456       grad=    13.7676191      ANGL=    54.3788116 |
|       BOND=     2.3482656       CDIH=    55.2041389      HBDA=     1.9338736 |
|       IMPR=   148.7818425        VDW=     0.0000000   eefxpot= -1538.7764515 |
|      hbond=     9.9239408        noe=  1432.9439498       tDB=  1301.2429744 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061231 --*
| E(kin)+E(poten)=      1992.874 E(kin)=       489.508 temperature=    712.972 |
|   E(poten)=  1503.3655847       grad=    13.8601216      ANGL=    54.5583422 |
|       BOND=     2.3482656       CDIH=    55.2041389      HBDA=     1.9338736 |
|       IMPR=   150.0192572        VDW=     0.0000000   eefxpot= -1551.5744156 |
|      hbond=     9.9239408        noe=  1446.9708791       tDB=  1333.9813029 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40013 ---- delta_t= 0.0048733 --*
| E(kin)+E(poten)=      2004.258 E(kin)=       496.590 temperature=    723.287 |
|   E(poten)=  1507.6676321       grad=    14.0624843      ANGL=    33.4092538 |
|       BOND=     2.5607178       CDIH=    51.4509324      HBDA=     3.2002593 |
|       IMPR=   187.0603973        VDW=     0.0000000   eefxpot= -1527.4348589 |
|      hbond=     7.0561973        noe=  1420.0312441       tDB=  1330.3334890 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0048733 --*
| E(kin)+E(poten)=      2040.591 E(kin)=       496.590 temperature=    723.287 |
|   E(poten)=  1544.0004081       grad=    14.1619013      ANGL=    33.5195501 |
|       BOND=     2.5607178       CDIH=    51.4509324      HBDA=     3.2002593 |
|       IMPR=   188.6162142        VDW=     0.0000000   eefxpot= -1540.1388247 |
|      hbond=     7.0561973        noe=  1433.9315867       tDB=  1363.8037751 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=   0.40392 ---- delta_t= 0.0064011 --*
| E(kin)+E(poten)=      2015.100 E(kin)=       465.078 temperature=    677.389 |
|   E(poten)=  1550.0226449       grad=    14.9601453      ANGL=    51.8668617 |
|       BOND=     1.3610310       CDIH=    59.6296578      HBDA=     1.9356848 |
|       IMPR=   185.1015096        VDW=     0.0000000   eefxpot= -1552.1202433 |
|      hbond=    16.7224911        noe=  1431.7542518       tDB=  1353.7714004 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064011 --*
| E(kin)+E(poten)=      2051.977 E(kin)=       465.078 temperature=    677.389 |
|   E(poten)=  1586.8987713       grad=    15.0568106      ANGL=    52.0380983 |
|       BOND=     1.3610310       CDIH=    59.6296578      HBDA=     1.9356848 |
|       IMPR=   186.6409969        VDW=     0.0000000   eefxpot= -1565.0292112 |
|      hbond=    16.7224911        noe=  1445.7686490       tDB=  1387.8313737 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40355 ---- delta_t= 0.0054353 --*
| E(kin)+E(poten)=      2026.820 E(kin)=       473.076 temperature=    689.039 |
|   E(poten)=  1553.7436719       grad=    13.6441059      ANGL=    39.7339437 |
|       BOND=     1.6359819       CDIH=    52.4685120      HBDA=     5.4522954 |
|       IMPR=   180.2035812        VDW=     0.0000000   eefxpot= -1608.4478260 |
|      hbond=    13.4770089        noe=  1487.2608398       tDB=  1381.9593351 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054353 --*
| E(kin)+E(poten)=      2064.400 E(kin)=       473.076 temperature=    689.039 |
|   E(poten)=  1591.3239635       grad=    13.7423578      ANGL=    39.8651261 |
|       BOND=     1.6359819       CDIH=    52.4685120      HBDA=     5.4522954 |
|       IMPR=   181.7023617        VDW=     0.0000000   eefxpot= -1621.8255300 |
|      hbond=    13.4770089        noe=  1501.8197681       tDB=  1416.7284395 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40564 ---- delta_t= 0.0059978 --*
| E(kin)+E(poten)=      2019.983 E(kin)=       463.790 temperature=    675.512 |
|   E(poten)=  1556.1934514       grad=    14.5502665      ANGL=    43.1253199 |
|       BOND=     0.3675890       CDIH=    65.7530285      HBDA=     4.2717080 |
|       IMPR=   187.2577241        VDW=     0.0000000   eefxpot= -1644.3225121 |
|      hbond=    12.2967483        noe=  1486.3293264       tDB=  1401.1145193 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059978 --*
| E(kin)+E(poten)=      2057.808 E(kin)=       463.790 temperature=    675.512 |
|   E(poten)=  1594.0181152       grad=    14.6490105      ANGL=    43.2676947 |
|       BOND=     0.3675890       CDIH=    65.7530285      HBDA=     4.2717080 |
|       IMPR=   188.8151557        VDW=     0.0000000   eefxpot= -1657.9984220 |
|      hbond=    12.2967483        noe=  1500.8789506       tDB=  1436.3656624 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40556 ---- delta_t= 0.0057445 --*
| E(kin)+E(poten)=      2065.969 E(kin)=       426.763 temperature=    621.583 |
|   E(poten)=  1639.2061948       grad=    15.3188164      ANGL=    60.6634737 |
|       BOND=     1.8773673       CDIH=    61.7163917      HBDA=     1.3722198 |
|       IMPR=   181.4333660        VDW=     0.0000000   eefxpot= -1621.6969195 |
|      hbond=     6.2681682        noe=  1494.0252274       tDB=  1453.5469003 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057445 --*
| E(kin)+E(poten)=      2105.385 E(kin)=       426.763 temperature=    621.583 |
|   E(poten)=  1678.6223179       grad=    15.4203144      ANGL=    60.8637484 |
|       BOND=     1.8773673       CDIH=    61.7163917      HBDA=     1.3722198 |
|       IMPR=   182.9423450        VDW=     0.0000000   eefxpot= -1635.1845521 |
|      hbond=     6.2681682        noe=  1508.6494417       tDB=  1490.1171880 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40084 ---- delta_t= 0.0058452 --*
| E(kin)+E(poten)=      2086.348 E(kin)=       453.262 temperature=    660.179 |
|   E(poten)=  1633.0865170       grad=    14.2527546      ANGL=    40.7211618 |
|       BOND=     1.9038627       CDIH=    56.8190738      HBDA=     3.4455208 |
|       IMPR=   174.0466293        VDW=     0.0000000   eefxpot= -1639.4989259 |
|      hbond=    14.6558179        noe=  1484.8110245       tDB=  1496.1823520 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058452 --*
| E(kin)+E(poten)=      2126.472 E(kin)=       453.262 temperature=    660.179 |
|   E(poten)=  1673.2097282       grad=    14.3520929      ANGL=    40.8556016 |
|       BOND=     1.9038627       CDIH=    56.8190738      HBDA=     3.4455208 |
|       IMPR=   175.4941946        VDW=     0.0000000   eefxpot= -1653.1348222 |
|      hbond=    14.6558179        noe=  1499.3453543       tDB=  1533.8251246 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40689 ---- delta_t= 0.0067154 --*
| E(kin)+E(poten)=      2091.789 E(kin)=       437.783 temperature=    637.634 |
|   E(poten)=  1654.0059128       grad=    14.2514701      ANGL=    49.8832696 |
|       BOND=     0.4395581       CDIH=    40.2507406      HBDA=     1.5450531 |
|       IMPR=   187.9448878        VDW=     0.0000000   eefxpot= -1665.1208315 |
|      hbond=    12.4071777        noe=  1497.3261991       tDB=  1529.3298583 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067154 --*
| E(kin)+E(poten)=      2132.802 E(kin)=       437.783 temperature=    637.634 |
|   E(poten)=  1695.0191795       grad=    14.3562284      ANGL=    50.0479535 |
|       BOND=     0.4395581       CDIH=    40.2507406      HBDA=     1.5450531 |
|       IMPR=   189.5080469        VDW=     0.0000000   eefxpot= -1678.9698320 |
|      hbond=    12.4071777        noe=  1511.9835541       tDB=  1567.8069275 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40399 ---- delta_t=  0.006037 --*
| E(kin)+E(poten)=      2096.328 E(kin)=       417.740 temperature=    608.441 |
|   E(poten)=  1678.5879631       grad=    14.1471337      ANGL=    44.9736380 |
|       BOND=     2.2005652       CDIH=    44.2699865      HBDA=     1.1247362 |
|       IMPR=   163.2337168        VDW=     0.0000000   eefxpot= -1680.1610279 |
|      hbond=    12.4996731        noe=  1526.2183012       tDB=  1564.2283740 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006037 --*
| E(kin)+E(poten)=      2138.155 E(kin)=       417.740 temperature=    608.441 |
|   E(poten)=  1720.4151028       grad=    14.2452795      ANGL=    45.1221183 |
|       BOND=     2.2005652       CDIH=    44.2699865      HBDA=     1.1247362 |
|       IMPR=   164.5913306        VDW=     0.0000000   eefxpot= -1694.1349164 |
|      hbond=    12.4996731        noe=  1541.1583945       tDB=  1603.5832148 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40179 ---- delta_t= 0.0067737 --*
| E(kin)+E(poten)=      2134.954 E(kin)=       413.730 temperature=    602.601 |
|   E(poten)=  1721.2242721       grad=    14.4784016      ANGL=    46.0534201 |
|       BOND=     0.1829089       CDIH=    51.9061229      HBDA=     2.7011236 |
|       IMPR=   184.3072657        VDW=     0.0000000   eefxpot= -1712.4586098 |
|      hbond=    14.4420211        noe=  1557.5889399       tDB=  1576.5010798 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067737 --*
| E(kin)+E(poten)=      2177.307 E(kin)=       413.730 temperature=    602.601 |
|   E(poten)=  1763.5765777       grad=    14.5791177      ANGL=    46.2054635 |
|       BOND=     0.1829089       CDIH=    51.9061229      HBDA=     2.7011236 |
|       IMPR=   185.8401839        VDW=     0.0000000   eefxpot= -1726.7014502 |
|      hbond=    14.4420211        noe=  1572.8354128       tDB=  1616.1647914 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=    0.4009 ---- delta_t= 0.0057952 --*
| E(kin)+E(poten)=      2164.024 E(kin)=       398.461 temperature=    580.361 |
|   E(poten)=  1765.5634561       grad=    14.7133763      ANGL=    52.1189092 |
|       BOND=     2.1973347       CDIH=    34.5947237      HBDA=     1.7282442 |
|       IMPR=   175.1875142        VDW=     0.0000000   eefxpot= -1710.8063142 |
|      hbond=     9.5173711        noe=  1575.1426137       tDB=  1625.8830595 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057952 --*
| E(kin)+E(poten)=      2207.750 E(kin)=       398.461 temperature=    580.361 |
|   E(poten)=  1809.2886535       grad=    14.8181511      ANGL=    52.2909796 |
|       BOND=     2.1973347       CDIH=    34.5947237      HBDA=     1.7282442 |
|       IMPR=   176.6445413        VDW=     0.0000000   eefxpot= -1725.0350171 |
|      hbond=     9.5173711        noe=  1590.5612101       tDB=  1666.7892660 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40072 ---- delta_t= 0.0054766 --*
| E(kin)+E(poten)=      2203.696 E(kin)=       397.261 temperature=    578.613 |
|   E(poten)=  1806.4350633       grad=    14.5234302      ANGL=    43.7566209 |
|       BOND=     0.2249029       CDIH=    44.9203183      HBDA=     1.1879321 |
|       IMPR=   188.0832532        VDW=     0.0000000   eefxpot= -1728.1504151 |
|      hbond=    12.7369916        noe=  1576.0559235       tDB=  1667.6195360 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054766 --*
| E(kin)+E(poten)=      2248.416 E(kin)=       397.261 temperature=    578.613 |
|   E(poten)=  1851.1547092       grad=    14.6300793      ANGL=    43.9010783 |
|       BOND=     0.2249029       CDIH=    44.9203183      HBDA=     1.1879321 |
|       IMPR=   189.6475743        VDW=     0.0000000   eefxpot= -1742.5237425 |
|      hbond=    12.7369916        noe=  1591.4839140       tDB=  1709.5757404 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40416 ---- delta_t= 0.0058088 --*
| E(kin)+E(poten)=      2187.145 E(kin)=       391.513 temperature=    570.241 |
|   E(poten)=  1795.6325178       grad=    14.3530593      ANGL=    46.1625872 |
|       BOND=     0.2421598       CDIH=    55.4300850      HBDA=     2.4075747 |
|       IMPR=   166.6818840        VDW=     0.0000000   eefxpot= -1753.8053260 |
|      hbond=     9.5998206        noe=  1571.7826095       tDB=  1697.1311229 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058088 --*
| E(kin)+E(poten)=      2232.182 E(kin)=       391.513 temperature=    570.241 |
|   E(poten)=  1840.6692048       grad=    14.4542337      ANGL=    46.3149915 |
|       BOND=     0.2421598       CDIH=    55.4300850      HBDA=     2.4075747 |
|       IMPR=   168.0681947        VDW=     0.0000000   eefxpot= -1768.3919088 |
|      hbond=     9.5998206        noe=  1587.1685589       tDB=  1739.8297284 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40364 ---- delta_t=  0.005976 --*
| E(kin)+E(poten)=      2230.324 E(kin)=       375.752 temperature=    547.285 |
|   E(poten)=  1854.5720370       grad=    15.0972681      ANGL=    52.6384485 |
|       BOND=     1.1272256       CDIH=    38.7592750      HBDA=     2.6033862 |
|       IMPR=   174.0292931        VDW=     0.0000000   eefxpot= -1718.8464440 |
|      hbond=    20.6291212        noe=  1561.5539066       tDB=  1722.0778247 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005976 --*
| E(kin)+E(poten)=      2276.261 E(kin)=       375.752 temperature=    547.285 |
|   E(poten)=  1900.5094910       grad=    15.2047513      ANGL=    52.8122290 |
|       BOND=     1.1272256       CDIH=    38.7592750      HBDA=     2.6033862 |
|       IMPR=   175.4767014        VDW=     0.0000000   eefxpot= -1733.1421554 |
|      hbond=    20.6291212        noe=  1576.8396571       tDB=  1765.4040509 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40321 ---- delta_t= 0.0049988 --*
| E(kin)+E(poten)=      2276.659 E(kin)=       357.452 temperature=    520.630 |
|   E(poten)=  1919.2070693       grad=    15.8193616      ANGL=    50.9530479 |
|       BOND=     0.9155707       CDIH=    40.8550073      HBDA=     2.8173316 |
|       IMPR=   209.5130265        VDW=     0.0000000   eefxpot= -1746.9386727 |
|      hbond=    14.1783567        noe=  1581.7013250       tDB=  1765.2120764 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049988 --*
| E(kin)+E(poten)=      2323.934 E(kin)=       357.452 temperature=    520.630 |
|   E(poten)=  1966.4829462       grad=    15.9339160      ANGL=    51.1212706 |
|       BOND=     0.9155707       CDIH=    40.8550073      HBDA=     2.8173316 |
|       IMPR=   211.2555692        VDW=     0.0000000   eefxpot= -1761.4681527 |
|      hbond=    14.1783567        noe=  1597.1843415       tDB=  1809.6236512 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40134 ---- delta_t=  0.005379 --*
| E(kin)+E(poten)=      2299.311 E(kin)=       354.746 temperature=    516.690 |
|   E(poten)=  1944.5650030       grad=    15.0373120      ANGL=    46.8978377 |
|       BOND=     0.4897647       CDIH=    36.9743310      HBDA=     4.3390771 |
|       IMPR=   187.7034835        VDW=     0.0000000   eefxpot= -1786.7852001 |
|      hbond=     8.3910673        noe=  1639.4052068       tDB=  1807.1494350 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005379 --*
| E(kin)+E(poten)=      2347.680 E(kin)=       354.746 temperature=    516.690 |
|   E(poten)=  1992.9342002       grad=    15.1509546      ANGL=    47.0526655 |
|       BOND=     0.4897647       CDIH=    36.9743310      HBDA=     4.3390771 |
|       IMPR=   189.2646191        VDW=     0.0000000   eefxpot= -1801.6459475 |
|      hbond=     8.3910673        noe=  1655.4524231       tDB=  1852.6162000 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40329 ---- delta_t= 0.0062974 --*
| E(kin)+E(poten)=      2336.361 E(kin)=       362.108 temperature=    527.413 |
|   E(poten)=  1974.2531715       grad=    14.5193515      ANGL=    44.5845068 |
|       BOND=     0.3033687       CDIH=    51.3854965      HBDA=     3.8657402 |
|       IMPR=   163.8686755        VDW=     0.0000000   eefxpot= -1805.5432255 |
|      hbond=    13.8596445        noe=  1649.6120757       tDB=  1852.3168890 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062974 --*
| E(kin)+E(poten)=      2385.606 E(kin)=       362.108 temperature=    527.413 |
|   E(poten)=  2023.4975901       grad=    14.6240115      ANGL=    44.7316998 |
|       BOND=     0.3033687       CDIH=    51.3854965      HBDA=     3.8657402 |
|       IMPR=   165.2315842        VDW=     0.0000000   eefxpot= -1820.5600709 |
|      hbond=    13.8596445        noe=  1665.7602608       tDB=  1898.9198663 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40311 ---- delta_t= 0.0053889 --*
| E(kin)+E(poten)=      2340.890 E(kin)=       344.492 temperature=    501.755 |
|   E(poten)=  1996.3973725       grad=    14.9558486      ANGL=    41.0096362 |
|       BOND=     3.2795668       CDIH=    42.6505301      HBDA=     3.2660220 |
|       IMPR=   192.2204460        VDW=     0.0000000   eefxpot= -1843.5393744 |
|      hbond=    20.5125675        noe=  1647.8744296       tDB=  1889.1235486 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053889 --*
| E(kin)+E(poten)=      2390.951 E(kin)=       344.492 temperature=    501.755 |
|   E(poten)=  2046.4583661       grad=    15.0667457      ANGL=    41.1450277 |
|       BOND=     3.2795668       CDIH=    42.6505301      HBDA=     3.2660220 |
|       IMPR=   193.8191642        VDW=     0.0000000   eefxpot= -1858.8722903 |
|      hbond=    20.5125675        noe=  1664.0051166       tDB=  1936.6526615 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40102 ---- delta_t= 0.0063597 --*
| E(kin)+E(poten)=      2368.034 E(kin)=       329.077 temperature=    479.303 |
|   E(poten)=  2038.9570778       grad=    15.9720823      ANGL=    45.8097050 |
|       BOND=     0.9962527       CDIH=    37.4900855      HBDA=     1.9902202 |
|       IMPR=   215.1699019        VDW=     0.0000000   eefxpot= -1828.9989983 |
|      hbond=    14.5606685        noe=  1627.1241416       tDB=  1924.8151005 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063597 --*
| E(kin)+E(poten)=      2419.117 E(kin)=       329.077 temperature=    479.303 |
|   E(poten)=  2090.0402752       grad=    16.0942378      ANGL=    45.9609428 |
|       BOND=     0.9962527       CDIH=    37.4900855      HBDA=     1.9902202 |
|       IMPR=   216.9594652        VDW=     0.0000000   eefxpot= -1844.2107426 |
|      hbond=    14.5606685        noe=  1643.0512992       tDB=  1973.2420836 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40032 ---- delta_t= 0.0060459 --*
| E(kin)+E(poten)=      2380.173 E(kin)=       321.789 temperature=    468.688 |
|   E(poten)=  2058.3841175       grad=    14.9367801      ANGL=    50.4044703 |
|       BOND=     1.2897302       CDIH=    38.1453303      HBDA=     2.0595094 |
|       IMPR=   187.3782207        VDW=     0.0000000   eefxpot= -1855.4064197 |
|      hbond=    13.7780262        noe=  1656.2498508       tDB=  1964.4853992 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060459 --*
| E(kin)+E(poten)=      2432.104 E(kin)=       321.789 temperature=    468.688 |
|   E(poten)=  2110.3152849       grad=    15.0507179      ANGL=    50.5708804 |
|       BOND=     1.2897302       CDIH=    38.1453303      HBDA=     2.0595094 |
|       IMPR=   188.9366630        VDW=     0.0000000   eefxpot= -1870.8380090 |
|      hbond=    13.7780262        noe=  1672.4625302       tDB=  2013.9106241 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=       0.4 ---- delta_t= 0.0060895 --*
| E(kin)+E(poten)=      2424.568 E(kin)=       314.138 temperature=    457.544 |
|   E(poten)=  2110.4300142       grad=    14.6110631      ANGL=    49.4618282 |
|       BOND=     1.6852860       CDIH=    45.9680722      HBDA=     2.3861726 |
|       IMPR=   154.7158808        VDW=     0.0000000   eefxpot= -1870.1922582 |
|      hbond=    17.1409055        noe=  1691.9465668       tDB=  2017.3175602 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060895 --*
| E(kin)+E(poten)=      2477.780 E(kin)=       314.138 temperature=    457.544 |
|   E(poten)=  2163.6423098       grad=    14.7189671      ANGL=    49.6251217 |
|       BOND=     1.6852860       CDIH=    45.9680722      HBDA=     2.3861726 |
|       IMPR=   156.0026800        VDW=     0.0000000   eefxpot= -1885.7469752 |
|      hbond=    17.1409055        noe=  1708.5091242       tDB=  2068.0719229 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40187 ---- delta_t= 0.0058359 --*
| E(kin)+E(poten)=      2458.722 E(kin)=       313.589 temperature=    456.744 |
|   E(poten)=  2145.1330387       grad=    15.3332875      ANGL=    39.4980736 |
|       BOND=     2.4835636       CDIH=    53.2217475      HBDA=     2.3583578 |
|       IMPR=   174.2708093        VDW=     0.0000000   eefxpot= -1866.8783945 |
|      hbond=    21.5250307        noe=  1645.4922779       tDB=  2073.1615726 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058359 --*
| E(kin)+E(poten)=      2513.041 E(kin)=       313.589 temperature=    456.744 |
|   E(poten)=  2199.4525950       grad=    15.4461083      ANGL=    39.6284767 |
|       BOND=     2.4835636       CDIH=    53.2217475      HBDA=     2.3583578 |
|       IMPR=   175.7202347        VDW=     0.0000000   eefxpot= -1882.4053839 |
|      hbond=    21.5250307        noe=  1661.5997672       tDB=  2125.3208007 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40312 ---- delta_t= 0.0056222 --*
| E(kin)+E(poten)=      2512.999 E(kin)=       312.323 temperature=    454.900 |
|   E(poten)=  2200.6762675       grad=    15.4006317      ANGL=    36.9095992 |
|       BOND=     1.8911177       CDIH=    42.2577360      HBDA=     2.3527899 |
|       IMPR=   200.3271765        VDW=     0.0000000   eefxpot= -1916.6696613 |
|      hbond=     7.0426354        noe=  1706.6590537       tDB=  2119.9058203 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056222 --*
| E(kin)+E(poten)=      2568.888 E(kin)=       312.323 temperature=    454.900 |
|   E(poten)=  2256.5648038       grad=    15.5211129      ANGL=    37.0314546 |
|       BOND=     1.8911177       CDIH=    42.2577360      HBDA=     2.3527899 |
|       IMPR=   201.9932896        VDW=     0.0000000   eefxpot= -1932.6105262 |
|      hbond=     7.0426354        noe=  1723.3649681       tDB=  2173.2413387 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40574 ---- delta_t= 0.0059331 --*
| E(kin)+E(poten)=      2538.198 E(kin)=       294.367 temperature=    428.748 |
|   E(poten)=  2243.8311766       grad=    15.7181089      ANGL=    42.9743385 |
|       BOND=     0.6068118       CDIH=    62.5455044      HBDA=     2.6500714 |
|       IMPR=   184.3122536        VDW=     0.0000000   eefxpot= -1947.7863556 |
|      hbond=    14.3658888        noe=  1723.5918109       tDB=  2160.5708528 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059331 --*
| E(kin)+E(poten)=      2594.904 E(kin)=       294.367 temperature=    428.748 |
|   E(poten)=  2300.5364401       grad=    15.8342501      ANGL=    43.1162174 |
|       BOND=     0.6068118       CDIH=    62.5455044      HBDA=     2.6500714 |
|       IMPR=   185.8452124        VDW=     0.0000000   eefxpot= -1963.9864513 |
|      hbond=    14.3658888        noe=  1740.4639216       tDB=  2214.9292635 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40386 ---- delta_t= 0.0065999 --*
| E(kin)+E(poten)=      2584.170 E(kin)=       285.495 temperature=    415.825 |
|   E(poten)=  2298.6750552       grad=    15.8689047      ANGL=    43.9619012 |
|       BOND=     0.1622647       CDIH=    43.6546477      HBDA=     3.2556448 |
|       IMPR=   190.0351745        VDW=     0.0000000   eefxpot= -1950.6207501 |
|      hbond=    17.7641425        noe=  1746.6713375       tDB=  2203.7906922 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065999 --*
| E(kin)+E(poten)=      2642.216 E(kin)=       285.495 temperature=    415.825 |
|   E(poten)=  2356.7211137       grad=    15.9918835      ANGL=    44.1070352 |
|       BOND=     0.1622647       CDIH=    43.6546477      HBDA=     3.2556448 |
|       IMPR=   191.6156902        VDW=     0.0000000   eefxpot= -1966.8439927 |
|      hbond=    17.7641425        noe=  1763.7689929       tDB=  2259.2366881 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40425 ---- delta_t= 0.0060628 --*
| E(kin)+E(poten)=      2587.368 E(kin)=       273.994 temperature=    399.074 |
|   E(poten)=  2313.3739660       grad=    15.5194845      ANGL=    43.9125979 |
|       BOND=     2.5157158       CDIH=    44.7852734      HBDA=     2.4028122 |
|       IMPR=   192.2928199        VDW=     0.0000000   eefxpot= -1989.6378670 |
|      hbond=    19.5214774        noe=  1755.6874938       tDB=  2241.8936424 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060628 --*
| E(kin)+E(poten)=      2646.154 E(kin)=       273.994 temperature=    399.074 |
|   E(poten)=  2372.1601806       grad=    15.6373198      ANGL=    44.0575769 |
|       BOND=     2.5157158       CDIH=    44.7852734      HBDA=     2.4028122 |
|       IMPR=   193.8921351        VDW=     0.0000000   eefxpot= -2006.1858482 |
|      hbond=    19.5214774        noe=  1772.8729884       tDB=  2298.2980495 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40051 ---- delta_t= 0.0055531 --*
| E(kin)+E(poten)=      2624.723 E(kin)=       273.275 temperature=    398.027 |
|   E(poten)=  2351.4481149       grad=    15.0120837      ANGL=    40.0017724 |
|       BOND=     1.1152692       CDIH=    41.1455527      HBDA=     2.7135210 |
|       IMPR=   196.1208664        VDW=     0.0000000   eefxpot= -2000.4025453 |
|      hbond=    21.5590159        noe=  1750.3408099       tDB=  2298.8538527 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055531 --*
| E(kin)+E(poten)=      2684.820 E(kin)=       273.275 temperature=    398.027 |
|   E(poten)=  2411.5455874       grad=    15.1322678      ANGL=    40.1338365 |
|       BOND=     1.1152692       CDIH=    41.1455527      HBDA=     2.7135210 |
|       IMPR=   197.7520311        VDW=     0.0000000   eefxpot= -2017.0401727 |
|      hbond=    21.5590159        noe=  1767.4750502       tDB=  2356.6914837 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40617 ---- delta_t= 0.0068079 --*
| E(kin)+E(poten)=      2672.746 E(kin)=       256.619 temperature=    373.768 |
|   E(poten)=  2416.1264314       grad=    15.6154071      ANGL=    43.4439734 |
|       BOND=     1.9773190       CDIH=    49.2764467      HBDA=     3.0219954 |
|       IMPR=   185.1660724        VDW=     0.0000000   eefxpot= -2047.4477344 |
|      hbond=    20.4316542        noe=  1808.4162386       tDB=  2351.8404661 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068079 --*
| E(kin)+E(poten)=      2734.272 E(kin)=       256.619 temperature=    373.768 |
|   E(poten)=  2477.6530752       grad=    15.7359243      ANGL=    43.5873966 |
|       BOND=     1.9773190       CDIH=    49.2764467      HBDA=     3.0219954 |
|       IMPR=   186.7061002        VDW=     0.0000000   eefxpot= -2064.4763745 |
|      hbond=    20.4316542        noe=  1826.1184060       tDB=  2411.0101317 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40586 ---- delta_t= 0.0060806 --*
| E(kin)+E(poten)=      2717.084 E(kin)=       247.134 temperature=    359.953 |
|   E(poten)=  2469.9496694       grad=    16.0125900      ANGL=    50.4640505 |
|       BOND=     0.7028231       CDIH=    38.1856836      HBDA=     3.4550779 |
|       IMPR=   191.1180415        VDW=     0.0000000   eefxpot= -2025.6023413 |
|      hbond=    16.9436898        noe=  1788.8054105       tDB=  2405.8772338 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060806 --*
| E(kin)+E(poten)=      2780.035 E(kin)=       247.134 temperature=    359.953 |
|   E(poten)=  2532.9005453       grad=    16.1359859      ANGL=    50.6306584 |
|       BOND=     0.7028231       CDIH=    38.1856836      HBDA=     3.4550779 |
|       IMPR=   192.7076066        VDW=     0.0000000   eefxpot= -2042.4496609 |
|      hbond=    16.9436898        noe=  1806.3157380       tDB=  2466.4089289 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40436 ---- delta_t= 0.0061585 --*
| E(kin)+E(poten)=      2750.153 E(kin)=       237.627 temperature=    346.105 |
|   E(poten)=  2512.5266326       grad=    16.1143902      ANGL=    44.1297735 |
|       BOND=     1.7065129       CDIH=    48.1098054      HBDA=     1.8044925 |
|       IMPR=   198.6340406        VDW=     0.0000000   eefxpot= -2061.2249792 |
|      hbond=    11.3784799        noe=  1801.1259398       tDB=  2466.8625671 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061585 --*
| E(kin)+E(poten)=      2814.502 E(kin)=       237.627 temperature=    346.105 |
|   E(poten)=  2576.8751142       grad=    16.2368679      ANGL=    44.2754652 |
|       BOND=     1.7065129       CDIH=    48.1098054      HBDA=     1.8044925 |
|       IMPR=   200.2860897        VDW=     0.0000000   eefxpot= -2078.3682890 |
|      hbond=    11.3784799        noe=  1818.7568840       tDB=  2528.9256735 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=    0.4044 ---- delta_t=  0.005568 --*
| E(kin)+E(poten)=      2788.406 E(kin)=       233.622 temperature=    340.271 |
|   E(poten)=  2554.7846046       grad=    15.7902710      ANGL=    44.9088299 |
|       BOND=     0.5657847       CDIH=    44.9260921      HBDA=     3.7426709 |
|       IMPR=   175.9842472        VDW=     0.0000000   eefxpot= -2077.8693802 |
|      hbond=    14.5890851        noe=  1832.6983262       tDB=  2515.2389487 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005568 --*
| E(kin)+E(poten)=      2853.960 E(kin)=       233.622 temperature=    340.271 |
|   E(poten)=  2620.3383550       grad=    15.9146736      ANGL=    45.0570934 |
|       BOND=     0.5657847       CDIH=    44.9260921      HBDA=     3.7426709 |
|       IMPR=   177.4479230        VDW=     0.0000000   eefxpot= -2095.1511948 |
|      hbond=    14.5890851        noe=  1850.6382135       tDB=  2578.5226871 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40213 ---- delta_t= 0.0063912 --*
| E(kin)+E(poten)=      2826.980 E(kin)=       226.289 temperature=    329.591 |
|   E(poten)=  2600.6918686       grad=    16.0521751      ANGL=    41.9197585 |
|       BOND=     3.8898716       CDIH=    60.3933550      HBDA=     3.0677369 |
|       IMPR=   176.4821747        VDW=     0.0000000   eefxpot= -2120.7067963 |
|      hbond=    23.7400573        noe=  1848.7031919       tDB=  2563.2025190 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063912 --*
| E(kin)+E(poten)=      2893.533 E(kin)=       226.289 temperature=    329.591 |
|   E(poten)=  2667.2439615       grad=    16.1714188      ANGL=    42.0581566 |
|       BOND=     3.8898716       CDIH=    60.3933550      HBDA=     3.0677369 |
|       IMPR=   177.9499841        VDW=     0.0000000   eefxpot= -2138.3448002 |
|      hbond=    23.7400573        noe=  1866.7994919       tDB=  2627.6901084 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40245 ---- delta_t= 0.0053062 --*
| E(kin)+E(poten)=      2861.753 E(kin)=       219.922 temperature=    320.318 |
|   E(poten)=  2641.8310207       grad=    15.9062934      ANGL=    37.3623457 |
|       BOND=     0.3747914       CDIH=    39.7035924      HBDA=     3.5465696 |
|       IMPR=   192.7422511        VDW=     0.0000000   eefxpot= -2126.2690871 |
|      hbond=    16.6556481        noe=  1851.0238839       tDB=  2626.6910257 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053062 --*
| E(kin)+E(poten)=      2930.001 E(kin)=       219.922 temperature=    320.318 |
|   E(poten)=  2710.0790465       grad=    16.0350749      ANGL=    37.4856946 |
|       BOND=     0.3747914       CDIH=    39.7035924      HBDA=     3.5465696 |
|       IMPR=   194.3452954        VDW=     0.0000000   eefxpot= -2143.9533449 |
|      hbond=    16.6556481        noe=  1869.1432653       tDB=  2692.7775346 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40015 ---- delta_t= 0.0059444 --*
| E(kin)+E(poten)=      2919.596 E(kin)=       207.377 temperature=    302.047 |
|   E(poten)=  2712.2188617       grad=    15.7904289      ANGL=    44.5386900 |
|       BOND=     1.0102358       CDIH=    38.0271204      HBDA=     2.2221325 |
|       IMPR=   182.9724606        VDW=     0.0000000   eefxpot= -2153.0067487 |
|      hbond=    13.2063528        noe=  1898.7820863       tDB=  2684.4665319 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059444 --*
| E(kin)+E(poten)=      2989.483 E(kin)=       207.377 temperature=    302.047 |
|   E(poten)=  2782.1053412       grad=    15.9153331      ANGL=    44.6857310 |
|       BOND=     1.0102358       CDIH=    38.0271204      HBDA=     2.2221325 |
|       IMPR=   184.4942548        VDW=     0.0000000   eefxpot= -2170.9134501 |
|      hbond=    13.2063528        noe=  1917.3683664       tDB=  2752.0045976 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40153 ---- delta_t= 0.0059363 --*
| E(kin)+E(poten)=      2968.484 E(kin)=       197.894 temperature=    288.233 |
|   E(poten)=  2770.5909211       grad=    16.2113715      ANGL=    41.1815966 |
|       BOND=     1.5241838       CDIH=    47.1961081      HBDA=     2.7069645 |
|       IMPR=   190.7901535        VDW=     0.0000000   eefxpot= -2180.1741183 |
|      hbond=    15.0275171        noe=  1908.4758581       tDB=  2743.8626578 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059363 --*
| E(kin)+E(poten)=      3039.792 E(kin)=       197.894 temperature=    288.233 |
|   E(poten)=  2841.8979908       grad=    16.3423719      ANGL=    41.3175571 |
|       BOND=     1.5241838       CDIH=    47.1961081      HBDA=     2.7069645 |
|       IMPR=   192.3769792        VDW=     0.0000000   eefxpot= -2198.3069007 |
|      hbond=    15.0275171        noe=  1927.1578081       tDB=  2812.8977736 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40042 ---- delta_t= 0.0055052 --*
| E(kin)+E(poten)=      3023.810 E(kin)=       178.065 temperature=    259.353 |
|   E(poten)=  2845.7453012       grad=    16.7685600      ANGL=    48.4488948 |
|       BOND=     1.0220396       CDIH=    49.0642729      HBDA=     3.8818395 |
|       IMPR=   192.3975665        VDW=     0.0000000   eefxpot= -2165.6900056 |
|      hbond=    17.9817629        noe=  1883.4811106       tDB=  2815.1578200 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055052 --*
| E(kin)+E(poten)=      3096.821 E(kin)=       178.065 temperature=    259.353 |
|   E(poten)=  2918.7560888       grad=    16.8987300      ANGL=    48.6088445 |
|       BOND=     1.0220396       CDIH=    49.0642729      HBDA=     3.8818395 |
|       IMPR=   193.9977542        VDW=     0.0000000   eefxpot= -2183.7022429 |
|      hbond=    17.9817629        noe=  1901.9181686       tDB=  2885.9836494 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40132 ---- delta_t= 0.0061324 --*
| E(kin)+E(poten)=      3074.150 E(kin)=       181.050 temperature=    263.700 |
|   E(poten)=  2893.1002381       grad=    16.2988469      ANGL=    40.4112599 |
|       BOND=     0.5146558       CDIH=    44.0641612      HBDA=     3.5450189 |
|       IMPR=   197.9767616        VDW=     0.0000000   eefxpot= -2209.0108049 |
|      hbond=    14.4240267        noe=  1918.2623932       tDB=  2882.9127657 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061324 --*
| E(kin)+E(poten)=      3148.867 E(kin)=       181.050 temperature=    263.700 |
|   E(poten)=  2967.8172186       grad=    16.4310220      ANGL=    40.5446739 |
|       BOND=     0.5146558       CDIH=    44.0641612      HBDA=     3.5450189 |
|       IMPR=   199.6233488        VDW=     0.0000000   eefxpot= -2227.3833093 |
|      hbond=    14.4240267        noe=  1937.0394756       tDB=  2955.4451671 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40415 ---- delta_t= 0.0054903 --*
| E(kin)+E(poten)=      3140.245 E(kin)=       177.033 temperature=    257.850 |
|   E(poten)=  2963.2114154       grad=    16.3435381      ANGL=    38.9044328 |
|       BOND=     0.6558645       CDIH=    42.4845963      HBDA=     4.9526574 |
|       IMPR=   189.4660750        VDW=     0.0000000   eefxpot= -2228.0357754 |
|      hbond=    19.4345837        noe=  1950.3127490       tDB=  2945.0362321 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054903 --*
| E(kin)+E(poten)=      3216.606 E(kin)=       177.033 temperature=    257.850 |
|   E(poten)=  3039.5729674       grad=    16.4772149      ANGL=    39.0328748 |
|       BOND=     0.6558645       CDIH=    42.4845963      HBDA=     4.9526574 |
|       IMPR=   191.0418779        VDW=     0.0000000   eefxpot= -2246.5665090 |
|      hbond=    19.4345837        noe=  1969.4044262       tDB=  3019.1325956 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40493 ---- delta_t= 0.0058923 --*
| E(kin)+E(poten)=      3182.616 E(kin)=       157.062 temperature=    228.761 |
|   E(poten)=  3025.5547835       grad=    16.7303771      ANGL=    44.6995650 |
|       BOND=     0.9426259       CDIH=    53.1551603      HBDA=     2.7653767 |
|       IMPR=   194.3254466        VDW=     0.0000000   eefxpot= -2256.9562037 |
|      hbond=    24.7262770        noe=  1943.6828673       tDB=  3018.2136682 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058923 --*
| E(kin)+E(poten)=      3260.571 E(kin)=       157.062 temperature=    228.761 |
|   E(poten)=  3103.5095416       grad=    16.8615912      ANGL=    44.8471407 |
|       BOND=     0.9426259       CDIH=    53.1551603      HBDA=     2.7653767 |
|       IMPR=   195.9416670        VDW=     0.0000000   eefxpot= -2275.7274896 |
|      hbond=    24.7262770        noe=  1962.7086956       tDB=  3094.1500880 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40381 ---- delta_t= 0.0060304 --*
| E(kin)+E(poten)=      3244.503 E(kin)=       156.770 temperature=    228.336 |
|   E(poten)=  3087.7336233       grad=    16.5082007      ANGL=    38.3310707 |
|       BOND=     2.1107210       CDIH=    54.4698998      HBDA=     2.6546238 |
|       IMPR=   185.3580081        VDW=     0.0000000   eefxpot= -2263.5277526 |
|      hbond=    16.6735558        noe=  1974.6546759       tDB=  3077.0088205 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060304 --*
| E(kin)+E(poten)=      3324.089 E(kin)=       156.770 temperature=    228.336 |
|   E(poten)=  3167.3197501       grad=    16.6397455      ANGL=    38.4576166 |
|       BOND=     2.1107210       CDIH=    54.4698998      HBDA=     2.6546238 |
|       IMPR=   186.8996480        VDW=     0.0000000   eefxpot= -2282.3537246 |
|      hbond=    16.6735558        noe=  1993.9847669       tDB=  3154.4226426 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40105 ---- delta_t= 0.0054914 --*
| E(kin)+E(poten)=      3302.542 E(kin)=       147.718 temperature=    215.152 |
|   E(poten)=  3154.8242172       grad=    16.0250525      ANGL=    38.4980654 |
|       BOND=     0.3528640       CDIH=    46.4388201      HBDA=     4.9221382 |
|       IMPR=   177.4684987        VDW=     0.0000000   eefxpot= -2281.9273101 |
|      hbond=    17.5221780        noe=  1994.4671228       tDB=  3157.0818399 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054914 --*
| E(kin)+E(poten)=      3384.121 E(kin)=       147.718 temperature=    215.152 |
|   E(poten)=  3236.4032918       grad=    16.1562901      ANGL=    38.6251650 |
|       BOND=     0.3528640       CDIH=    46.4388201      HBDA=     4.9221382 |
|       IMPR=   178.9445031        VDW=     0.0000000   eefxpot= -2300.9060846 |
|      hbond=    17.5221780        noe=  2013.9903978       tDB=  3236.5133100 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40584 ---- delta_t= 0.0060017 --*
| E(kin)+E(poten)=      3367.660 E(kin)=       136.709 temperature=    199.118 |
|   E(poten)=  3230.9510019       grad=    16.8249463      ANGL=    44.0437819 |
|       BOND=     1.1030387       CDIH=    45.3152263      HBDA=     2.9976837 |
|       IMPR=   186.6657735        VDW=     0.0000000   eefxpot= -2331.4384205 |
|      hbond=    17.3218679        noe=  2026.8587512       tDB=  3238.0832993 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060017 --*
| E(kin)+E(poten)=      3451.274 E(kin)=       136.709 temperature=    199.118 |
|   E(poten)=  3314.5650390       grad=    16.9590321      ANGL=    44.1891916 |
|       BOND=     1.1030387       CDIH=    45.3152263      HBDA=     2.9976837 |
|       IMPR=   188.2182944        VDW=     0.0000000   eefxpot= -2350.8292645 |
|      hbond=    17.3218679        noe=  2046.6988053       tDB=  3319.5501955 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40182 ---- delta_t= 0.0053713 --*
| E(kin)+E(poten)=      3428.268 E(kin)=       133.682 temperature=    194.708 |
|   E(poten)=  3294.5859141       grad=    16.6093153      ANGL=    35.6689597 |
|       BOND=     0.3695461       CDIH=    53.6050152      HBDA=     2.4944963 |
|       IMPR=   185.8592365        VDW=     0.0000000   eefxpot= -2343.7113733 |
|      hbond=    22.3612519        noe=  2021.1875773       tDB=  3316.7512044 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053713 --*
| E(kin)+E(poten)=      3513.672 E(kin)=       133.682 temperature=    194.708 |
|   E(poten)=  3379.9904191       grad=    16.7464221      ANGL=    35.7867199 |
|       BOND=     0.3695461       CDIH=    53.6050152      HBDA=     2.4944963 |
|       IMPR=   187.4050491        VDW=     0.0000000   eefxpot= -2363.2042910 |
|      hbond=    22.3612519        noe=  2040.9730342       tDB=  3400.1995975 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40042 ---- delta_t= 0.0062418 --*
| E(kin)+E(poten)=      3487.375 E(kin)=       122.098 temperature=    177.836 |
|   E(poten)=  3365.2775936       grad=    17.0031843      ANGL=    41.4975533 |
|       BOND=     0.7072436       CDIH=    46.7181611      HBDA=     3.0984406 |
|       IMPR=   187.6823659        VDW=     0.0000000   eefxpot= -2363.0666945 |
|      hbond=    18.3348864        noe=  2047.3321666       tDB=  3382.9734706 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062418 --*
| E(kin)+E(poten)=      3574.573 E(kin)=       122.098 temperature=    177.836 |
|   E(poten)=  3452.4753970       grad=    17.1401660      ANGL=    41.6345546 |
|       BOND=     0.7072436       CDIH=    46.7181611      HBDA=     3.0984406 |
|       IMPR=   189.2433391        VDW=     0.0000000   eefxpot= -2382.7205586 |
|      hbond=    18.3348864        noe=  2067.3725708       tDB=  3468.0867594 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40172 ---- delta_t= 0.0062697 --*
| E(kin)+E(poten)=      3557.976 E(kin)=       109.892 temperature=    160.058 |
|   E(poten)=  3448.0835709       grad=    16.7946541      ANGL=    40.5636310 |
|       BOND=     1.4443233       CDIH=    48.4290180      HBDA=     3.7279964 |
|       IMPR=   190.7755110        VDW=     0.0000000   eefxpot= -2378.2702508 |
|      hbond=    21.4228743        noe=  2059.8155320       tDB=  3460.1749357 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062697 --*
| E(kin)+E(poten)=      3647.134 E(kin)=       109.892 temperature=    160.058 |
|   E(poten)=  3537.2418286       grad=    16.9331395      ANGL=    40.6975499 |
|       BOND=     1.4443233       CDIH=    48.4290180      HBDA=     3.7279964 |
|       IMPR=   192.3622041        VDW=     0.0000000   eefxpot= -2398.0504877 |
|      hbond=    21.4228743        noe=  2079.9790965       tDB=  3547.2292539 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40379 ---- delta_t= 0.0058678 --*
| E(kin)+E(poten)=      3615.797 E(kin)=       104.893 temperature=    152.778 |
|   E(poten)=  3510.9040202       grad=    16.8149015      ANGL=    39.3703982 |
|       BOND=     0.2744808       CDIH=    53.2729351      HBDA=     2.4252460 |
|       IMPR=   181.3211281        VDW=     0.0000000   eefxpot= -2409.2134504 |
|      hbond=    18.5246398        noe=  2074.7067148       tDB=  3550.2219279 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058678 --*
| E(kin)+E(poten)=      3707.028 E(kin)=       104.893 temperature=    152.778 |
|   E(poten)=  3602.1346180       grad=    16.9516654      ANGL=    39.5003773 |
|       BOND=     0.2744808       CDIH=    53.2729351      HBDA=     2.4252460 |
|       IMPR=   182.8291785        VDW=     0.0000000   eefxpot= -2429.2509136 |
|      hbond=    18.5246398        noe=  2095.0150861       tDB=  3639.5435881 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40457 ---- delta_t= 0.0058437 --*
| E(kin)+E(poten)=      3694.573 E(kin)=        95.602 temperature=    139.245 |
|   E(poten)=  3598.9703710       grad=    16.9206082      ANGL=    38.0580886 |
|       BOND=     1.0421996       CDIH=    57.1343879      HBDA=     3.4326362 |
|       IMPR=   182.6504560        VDW=     0.0000000   eefxpot= -2420.9768791 |
|      hbond=    18.4853012        noe=  2097.7593310       tDB=  3621.3848496 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058437 --*
| E(kin)+E(poten)=      3787.728 E(kin)=        95.602 temperature=    139.245 |
|   E(poten)=  3692.1255260       grad=    17.0609177      ANGL=    38.1837334 |
|       BOND=     1.0421996       CDIH=    57.1343879      HBDA=     3.4326362 |
|       IMPR=   184.1695872        VDW=     0.0000000   eefxpot= -2441.1125070 |
|      hbond=    18.4853012        noe=  2118.2942951       tDB=  3712.4958922 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40264 ---- delta_t=  0.006125 --*
| E(kin)+E(poten)=      3772.136 E(kin)=        82.774 temperature=    120.561 |
|   E(poten)=  3689.3618250       grad=    16.9773099      ANGL=    42.1810704 |
|       BOND=     0.1967387       CDIH=    42.5333269      HBDA=     3.2436098 |
|       IMPR=   187.9939866        VDW=     0.0000000   eefxpot= -2433.5638665 |
|      hbond=    18.4781916        noe=  2113.9370193       tDB=  3714.3617482 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006125 --*
| E(kin)+E(poten)=      3867.744 E(kin)=        82.774 temperature=    120.561 |
|   E(poten)=  3784.9695622       grad=    17.1195120      ANGL=    42.3203319 |
|       BOND=     0.1967387       CDIH=    42.5333269      HBDA=     3.2436098 |
|       IMPR=   189.5575395        VDW=     0.0000000   eefxpot= -2453.8039068 |
|      hbond=    18.4781916        noe=  2134.6300851       tDB=  3807.8136455 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40546 ---- delta_t=  0.005644 --*
| E(kin)+E(poten)=      3848.149 E(kin)=        77.610 temperature=    113.040 |
|   E(poten)=  3770.5386327       grad=    17.2558829      ANGL=    38.2067864 |
|       BOND=     1.2964652       CDIH=    47.7882678      HBDA=     3.1766295 |
|       IMPR=   191.9659705        VDW=     0.0000000   eefxpot= -2448.5255852 |
|      hbond=    16.4672088        noe=  2122.2526471       tDB=  3797.9102426 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005644 --*
| E(kin)+E(poten)=      3945.833 E(kin)=        77.610 temperature=    113.040 |
|   E(poten)=  3868.2226789       grad=    17.3985913      ANGL=    38.3329222 |
|       BOND=     1.2964652       CDIH=    47.7882678      HBDA=     3.1766295 |
|       IMPR=   193.5625712        VDW=     0.0000000   eefxpot= -2468.8902232 |
|      hbond=    16.4672088        noe=  2143.0264207       tDB=  3893.4624168 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40417 ---- delta_t= 0.0061565 --*
| E(kin)+E(poten)=      3925.823 E(kin)=        68.043 temperature=     99.105 |
|   E(poten)=  3857.7797524       grad=    17.8136124      ANGL=    40.2280602 |
|       BOND=     0.5055509       CDIH=    50.1379190      HBDA=     3.5212625 |
|       IMPR=   207.2252222        VDW=     0.0000000   eefxpot= -2476.3507606 |
|      hbond=    19.9704532        noe=  2125.0391754       tDB=  3887.5028695 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 87.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061565 --*
| E(kin)+E(poten)=      4025.692 E(kin)=        68.043 temperature=     99.105 |
|   E(poten)=  3957.6489516       grad=    17.9606036      ANGL=    40.3608711 |
|       BOND=     0.5055509       CDIH=    50.1379190      HBDA=     3.5212625 |
|       IMPR=   208.9487187        VDW=     0.0000000   eefxpot= -2496.9466214 |
|      hbond=    19.9704532        noe=  2145.8413516       tDB=  3985.3094459 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40229 ---- delta_t= 0.0057666 --*
| E(kin)+E(poten)=      4004.862 E(kin)=        59.444 temperature=     86.580 |
|   E(poten)=  3945.4179767       grad=    17.5650721      ANGL=    38.6865615 |
|       BOND=     1.3076601       CDIH=    53.6662316      HBDA=     4.4403321 |
|       IMPR=   203.8795445        VDW=     0.0000000   eefxpot= -2513.6440043 |
|      hbond=    20.2327077        noe=  2156.3516469       tDB=  3980.4972965 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 75.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057666 --*
| E(kin)+E(poten)=      4107.034 E(kin)=        59.444 temperature=     86.580 |
|   E(poten)=  4047.5900525       grad=    17.7119218      ANGL=    38.8142837 |
|       BOND=     1.3076601       CDIH=    53.6662316      HBDA=     4.4403321 |
|       IMPR=   205.5752321        VDW=     0.0000000   eefxpot= -2534.5502454 |
|      hbond=    20.2327077        noe=  2177.4594699       tDB=  4080.6443806 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40388 ---- delta_t= 0.0059154 --*
| E(kin)+E(poten)=      4084.617 E(kin)=        53.104 temperature=     77.346 |
|   E(poten)=  4031.5123963       grad=    17.5354035      ANGL=    37.5882270 |
|       BOND=     0.6171179       CDIH=    50.4531582      HBDA=     3.5545659 |
|       IMPR=   200.6790385        VDW=     0.0000000   eefxpot= -2505.1215572 |
|      hbond=    20.5525592        noe=  2151.3990877       tDB=  4071.7901992 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 62.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059154 --*
| E(kin)+E(poten)=      4189.078 E(kin)=        53.104 temperature=     77.346 |
|   E(poten)=  4135.9736346       grad=    17.6842826      ANGL=    37.7123223 |
|       BOND=     0.6171179       CDIH=    50.4531582      HBDA=     3.5545659 |
|       IMPR=   202.3480930        VDW=     0.0000000   eefxpot= -2525.9567401 |
|      hbond=    20.5525592        noe=  2172.4585888       tDB=  4174.2339694 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40361 ---- delta_t= 0.0060394 --*
| E(kin)+E(poten)=      4168.585 E(kin)=        43.275 temperature=     63.031 |
|   E(poten)=  4125.3098116       grad=    17.9508749      ANGL=    39.7028474 |
|       BOND=     0.3647412       CDIH=    56.3139165      HBDA=     3.3915586 |
|       IMPR=   212.2898140        VDW=     0.0000000   eefxpot= -2542.1515348 |
|      hbond=    25.7732400        noe=  2163.9774459       tDB=  4165.6477828 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 50.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060394 --*
| E(kin)+E(poten)=      4275.326 E(kin)=        43.275 temperature=     63.031 |
|   E(poten)=  4232.0508690       grad=    18.1009516      ANGL=    39.8339257 |
|       BOND=     0.3647412       CDIH=    56.3139165      HBDA=     3.3915586 |
|       IMPR=   214.0554534        VDW=     0.0000000   eefxpot= -2563.2949088 |
|      hbond=    25.7732400        noe=  2185.1604645       tDB=  4270.4524779 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=    0.4035 ---- delta_t=  0.005731 --*
| E(kin)+E(poten)=      4255.035 E(kin)=        34.695 temperature=     50.533 |
|   E(poten)=  4220.3401098       grad=    18.0114121      ANGL=    38.4655385 |
|       BOND=     0.6574116       CDIH=    58.8096353      HBDA=     3.9117195 |
|       IMPR=   210.5857337        VDW=     0.0000000   eefxpot= -2560.0498592 |
|      hbond=    25.3473060        noe=  2184.1706486       tDB=  4258.4419759 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 37.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005731 --*
| E(kin)+E(poten)=      4364.140 E(kin)=        34.695 temperature=     50.533 |
|   E(poten)=  4329.4455608       grad=    18.1628509      ANGL=    38.5925283 |
|       BOND=     0.6574116       CDIH=    58.8096353      HBDA=     3.9117195 |
|       IMPR=   212.3371837        VDW=     0.0000000   eefxpot= -2581.3418958 |
|      hbond=    25.3473060        noe=  2205.5504536       tDB=  4365.5812188 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40601 ---- delta_t= 0.0059126 --*
| E(kin)+E(poten)=      4347.093 E(kin)=        26.057 temperature=     37.952 |
|   E(poten)=  4321.0367878       grad=    17.8826110      ANGL=    38.0840598 |
|       BOND=     0.4332514       CDIH=    59.1972757      HBDA=     3.7934258 |
|       IMPR=   202.0826313        VDW=     0.0000000   eefxpot= -2578.8575933 |
|      hbond=    25.0299447        noe=  2210.5514013       tDB=  4360.7223911 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 25.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059126 --*
| E(kin)+E(poten)=      4458.804 E(kin)=        26.057 temperature=     37.952 |
|   E(poten)=  4432.7469256       grad=    18.0337308      ANGL=    38.2097929 |
|       BOND=     0.4332514       CDIH=    59.1972757      HBDA=     3.7934258 |
|       IMPR=   203.7633735        VDW=     0.0000000   eefxpot= -2600.3062192 |
|      hbond=    25.0299447        noe=  2232.1902536       tDB=  4470.4358272 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40257 ---- delta_t=  0.005819 --*
| E(kin)+E(poten)=      4442.617 E(kin)=        17.700 temperature=     25.781 |
|   E(poten)=  4424.9167687       grad=    18.1938481      ANGL=    37.3540432 |
|       BOND=     0.7338251       CDIH=    58.3519293      HBDA=     3.3888404 |
|       IMPR=   206.4986884        VDW=     0.0000000   eefxpot= -2602.9418380 |
|      hbond=    25.2023632        noe=  2230.0819907       tDB=  4466.2469265 |
*------------------------------------------------------------------------------*
ponderosax.py(297):     protocol.initMinimize(dyn,printInterval=400)
ponderosax.py(298):     dyn.run()
*-- POWELL ------ step=      0 --- stepsize=   0.00582 --- energy evals=    2 -*
|   E(poten)=  4424.9167687       grad=    18.1938481      ANGL=    37.3540432 |
|       BOND=     0.7338251       CDIH=    58.3519293      HBDA=     3.3888404 |
|       IMPR=   206.4986884        VDW=     0.0000000   eefxpot= -2602.9418380 |
|      hbond=    25.2023632        noe=  2230.0819907       tDB=  4466.2469265 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    400 --- stepsize=   0.00582 --- energy evals=  808 -*
|   E(poten)=  4406.1689028       grad=    18.1083763      ANGL=    36.9366938 |
|       BOND=     0.4110743       CDIH=    55.4539622      HBDA=     3.5791095 |
|       IMPR=   207.8413371        VDW=     0.0000000   eefxpot= -2605.1160160 |
|      hbond=    24.4991974        noe=  2223.5180708       tDB=  4459.0454738 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    500 --- stepsize=   0.00582 --- energy evals=  200 -*
|   E(poten)=  4405.3463205       grad=    18.0862623      ANGL=    36.9867818 |
|       BOND=     0.3664369       CDIH=    55.1215036      HBDA=     3.5848902 |
|       IMPR=   207.2576537        VDW=     0.0000000   eefxpot= -2602.5404344 |
|      hbond=    24.3239005        noe=  2221.4560797       tDB=  4458.7895085 |
*------------------------------------------------------------------------------*
ponderosax.py(301):     protocol.initMinimize(minc,potList=potList,dEPred=10)
ponderosax.py(302):     minc.run()
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=  4405.3463205       grad=    18.0862623      ANGL=    36.9867818 |
|       BOND=     0.3664369       CDIH=    55.1215036      HBDA=     3.5848902 |
|       IMPR=   207.2576537        VDW=     0.0000000   eefxpot= -2602.5404344 |
|      hbond=    24.3239005        noe=  2221.4560797       tDB=  4458.7895085 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     10 --- stepsize=   0.01000 --- energy evals=   21 -*
|   E(poten)=  3996.9633634       grad=     5.7175669      ANGL=   176.6822132 |
|       BOND=    86.9981841       CDIH=    33.2657948      HBDA=     2.4395230 |
|       IMPR=    77.7139663        VDW=     0.0000000   eefxpot= -2804.8407274 |
|      hbond=    12.5292480        noe=  1976.7809037       tDB=  4435.3942578 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     20 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3897.4667827       grad=     4.0302225      ANGL=   212.7807635 |
|       BOND=    81.4386230       CDIH=    28.8819698      HBDA=     2.5508272 |
|       IMPR=    62.4463948        VDW=     0.0000000   eefxpot= -2824.1998905 |
|      hbond=     9.3010198        noe=  1897.1219566       tDB=  4427.1451185 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     30 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3856.2989524       grad=     2.3899420      ANGL=   226.8824644 |
|       BOND=    85.6282298       CDIH=    27.0586592      HBDA=     2.2998041 |
|       IMPR=    62.3668323        VDW=     0.0000000   eefxpot= -2842.6443737 |
|      hbond=     7.6278880        noe=  1865.3253093       tDB=  4421.7541391 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     40 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3831.7868065       grad=     2.0338425      ANGL=   237.5400284 |
|       BOND=    81.7074573       CDIH=    26.7331281      HBDA=     2.1591257 |
|       IMPR=    61.1919864        VDW=     0.0000000   eefxpot= -2855.6146025 |
|      hbond=     7.2768117        noe=  1853.6923482       tDB=  4417.1005231 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3815.8778571       grad=     1.6591803      ANGL=   246.3053698 |
|       BOND=    86.2510366       CDIH=    26.6679196      HBDA=     2.0463653 |
|       IMPR=    59.5366426        VDW=     0.0000000   eefxpot= -2857.7742010 |
|      hbond=     7.1840883        noe=  1830.7523700       tDB=  4414.9082659 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     60 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3805.2463764       grad=     1.4521204      ANGL=   255.0781827 |
|       BOND=    87.1214368       CDIH=    26.4204247      HBDA=     2.0038766 |
|       IMPR=    58.1998099        VDW=     0.0000000   eefxpot= -2859.6127474 |
|      hbond=     7.1804407        noe=  1814.6647607       tDB=  4414.1901916 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     70 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3796.9608861       grad=     1.2901409      ANGL=   263.2135561 |
|       BOND=    84.9943979       CDIH=    26.2292158      HBDA=     2.0099300 |
|       IMPR=    58.4509372        VDW=     0.0000000   eefxpot= -2858.2094357 |
|      hbond=     7.1418391        noe=  1799.2036803       tDB=  4413.9267654 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     80 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3789.9218082       grad=     1.0591321      ANGL=   268.8451282 |
|       BOND=    85.1929371       CDIH=    26.4331701      HBDA=     1.8775684 |
|       IMPR=    58.4897828        VDW=     0.0000000   eefxpot= -2857.8633708 |
|      hbond=     7.0840899        noe=  1786.5287830       tDB=  4413.3337194 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     90 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3783.7394808       grad=     1.4090000      ANGL=   272.6780816 |
|       BOND=    86.3379750       CDIH=    25.9516369      HBDA=     1.8186569 |
|       IMPR=    57.7819221        VDW=     0.0000000   eefxpot= -2855.9572550 |
|      hbond=     7.0522379        noe=  1775.9903808       tDB=  4412.0858446 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    100 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3778.0020742       grad=     0.9883907      ANGL=   275.4146722 |
|       BOND=    86.3212056       CDIH=    24.9194811      HBDA=     1.7825595 |
|       IMPR=    56.6020640        VDW=     0.0000000   eefxpot= -2855.6819355 |
|      hbond=     6.8918221        noe=  1771.3978410       tDB=  4410.3543640 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    110 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3773.4587868       grad=     1.0045034      ANGL=   277.0579504 |
|       BOND=    84.9948110       CDIH=    23.9228772      HBDA=     1.8791705 |
|       IMPR=    57.1169841        VDW=     0.0000000   eefxpot= -2857.5674599 |
|      hbond=     7.1375295        noe=  1770.4679892       tDB=  4408.4489347 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    120 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3769.6262139       grad=     1.0090633      ANGL=   277.9762636 |
|       BOND=    86.5520794       CDIH=    23.6980809      HBDA=     1.8350643 |
|       IMPR=    57.0786582        VDW=     0.0000000   eefxpot= -2860.9025171 |
|      hbond=     7.0208715        noe=  1769.7737277       tDB=  4406.5939854 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    130 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3766.1119773       grad=     0.9092741      ANGL=   283.4326596 |
|       BOND=    86.2242282       CDIH=    23.1789049      HBDA=     1.7468375 |
|       IMPR=    56.3659584        VDW=     0.0000000   eefxpot= -2864.5081788 |
|      hbond=     6.7621213        noe=  1767.7743587       tDB=  4405.1350874 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    140 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3763.2681074       grad=     0.8462267      ANGL=   286.5322616 |
|       BOND=    85.8195170       CDIH=    22.8431718      HBDA=     1.6998132 |
|       IMPR=    56.3844904        VDW=     0.0000000   eefxpot= -2867.8385857 |
|      hbond=     6.6132940        noe=  1767.2106890       tDB=  4404.0034562 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    150 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3760.7121276       grad=     0.7049200      ANGL=   286.5358778 |
|       BOND=    86.8859998       CDIH=    22.7804773      HBDA=     1.6680124 |
|       IMPR=    56.5199302        VDW=     0.0000000   eefxpot= -2870.1118611 |
|      hbond=     6.6229868        noe=  1767.6682072       tDB=  4402.1424972 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    160 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3758.4665177       grad=     0.7144823      ANGL=   289.9791520 |
|       BOND=    85.9571507       CDIH=    22.2324394      HBDA=     1.6486500 |
|       IMPR=    56.5600510        VDW=     0.0000000   eefxpot= -2874.5121216 |
|      hbond=     6.4083258        noe=  1769.3141518       tDB=  4400.8787187 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    170 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3756.2686280       grad=     0.7252611      ANGL=   292.6008061 |
|       BOND=    86.0084567       CDIH=    21.4595594      HBDA=     1.6179852 |
|       IMPR=    55.5459695        VDW=     0.0000000   eefxpot= -2877.7359388 |
|      hbond=     6.6377090        noe=  1770.4564480       tDB=  4399.6776330 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    180 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3754.4582403       grad=     0.6097391      ANGL=   292.4926692 |
|       BOND=    86.7676561       CDIH=    21.0362936      HBDA=     1.5882166 |
|       IMPR=    55.5822639        VDW=     0.0000000   eefxpot= -2879.1142961 |
|      hbond=     6.6372454        noe=  1770.5586395       tDB=  4398.9095520 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    190 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3752.5692529       grad=     0.7592166      ANGL=   294.1328898 |
|       BOND=    86.1262632       CDIH=    20.8684400      HBDA=     1.6266884 |
|       IMPR=    56.1754181        VDW=     0.0000000   eefxpot= -2879.5582023 |
|      hbond=     6.4455312        noe=  1768.9367273       tDB=  4397.8154973 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    200 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3750.4703481       grad=     0.7663054      ANGL=   297.4119775 |
|       BOND=    85.3269430       CDIH=    20.3586206      HBDA=     1.6870505 |
|       IMPR=    55.7080135        VDW=     0.0000000   eefxpot= -2879.2809298 |
|      hbond=     6.2067306        noe=  1766.3531384       tDB=  4396.6988036 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    210 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3748.6789661       grad=     0.5889127      ANGL=   298.8325276 |
|       BOND=    86.1421724       CDIH=    20.2006311      HBDA=     1.7166679 |
|       IMPR=    55.4485090        VDW=     0.0000000   eefxpot= -2877.6884763 |
|      hbond=     6.1815073        noe=  1761.7239613       tDB=  4396.1214657 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    220 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3747.0903584       grad=     0.5925068      ANGL=   299.7454520 |
|       BOND=    87.0081225       CDIH=    20.3380050      HBDA=     1.7531908 |
|       IMPR=    55.9690548        VDW=     0.0000000   eefxpot= -2878.5634367 |
|      hbond=     6.0422074        noe=  1759.1264471       tDB=  4395.6713155 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    230 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3745.3955043       grad=     0.7272733      ANGL=   302.0111756 |
|       BOND=    85.7994308       CDIH=    20.2569574      HBDA=     1.7409780 |
|       IMPR=    56.0553211        VDW=     0.0000000   eefxpot= -2879.2959182 |
|      hbond=     5.9787983        noe=  1757.8067169       tDB=  4395.0420444 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    240 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3743.7588195       grad=     0.5948494      ANGL=   304.9332522 |
|       BOND=    86.6166390       CDIH=    19.8239471      HBDA=     1.7395009 |
|       IMPR=    55.0025820        VDW=     0.0000000   eefxpot= -2881.4797060 |
|      hbond=     5.9501101        noe=  1756.8005251       tDB=  4394.3719693 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    250 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3741.9795102       grad=     0.6543071      ANGL=   308.7824061 |
|       BOND=    89.4926177       CDIH=    19.4318433      HBDA=     1.7691976 |
|       IMPR=    55.1943833        VDW=     0.0000000   eefxpot= -2883.7015394 |
|      hbond=     5.9294497        noe=  1751.5457893       tDB=  4393.5353623 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    260 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3740.3956514       grad=     0.5748742      ANGL=   311.6457027 |
|       BOND=    89.4112491       CDIH=    18.8826664      HBDA=     1.6770108 |
|       IMPR=    55.2117707        VDW=     0.0000000   eefxpot= -2882.3186843 |
|      hbond=     5.9833911        noe=  1747.2773798       tDB=  4392.6251650 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    270 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3738.9844961       grad=     0.5496954      ANGL=   312.5670047 |
|       BOND=    89.4010715       CDIH=    18.8450004      HBDA=     1.5720156 |
|       IMPR=    55.3965705        VDW=     0.0000000   eefxpot= -2880.6333667 |
|      hbond=     5.8245107        noe=  1744.6323355       tDB=  4391.3793538 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    280 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3737.7460030       grad=     0.5018845      ANGL=   312.8668398 |
|       BOND=    90.0035555       CDIH=    19.1854723      HBDA=     1.5377695 |
|       IMPR=    56.0073332        VDW=     0.0000000   eefxpot= -2879.9802366 |
|      hbond=     5.8530091        noe=  1742.5027741       tDB=  4389.7694862 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    290 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3736.3947916       grad=     0.5625151      ANGL=   314.1844574 |
|       BOND=    90.2370690       CDIH=    19.3136638      HBDA=     1.5369001 |
|       IMPR=    56.7312223        VDW=     0.0000000   eefxpot= -2879.0415037 |
|      hbond=     6.0419138        noe=  1740.1547809       tDB=  4387.2362879 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    300 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3735.2319651       grad=     0.6021539      ANGL=   315.4084168 |
|       BOND=    90.4826408       CDIH=    19.0510378      HBDA=     1.5160116 |
|       IMPR=    57.7090236        VDW=     0.0000000   eefxpot= -2878.1637149 |
|      hbond=     6.0393550        noe=  1737.3897685       tDB=  4385.7994258 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    310 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3733.7175730       grad=     0.6190190      ANGL=   316.1132248 |
|       BOND=    90.3501151       CDIH=    19.0444392      HBDA=     1.4688732 |
|       IMPR=    57.8325391        VDW=     0.0000000   eefxpot= -2877.8180605 |
|      hbond=     5.9937597        noe=  1735.7243451       tDB=  4385.0083373 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    320 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3732.7004674       grad=     0.5401215      ANGL=   315.3244949 |
|       BOND=    90.3160374       CDIH=    19.0079367      HBDA=     1.4576326 |
|       IMPR=    58.8210010        VDW=     0.0000000   eefxpot= -2877.8357398 |
|      hbond=     5.9326717        noe=  1734.9387209       tDB=  4384.7377119 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    330 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3731.4013858       grad=     0.5182648      ANGL=   316.0973093 |
|       BOND=    89.7042795       CDIH=    19.1250462      HBDA=     1.4323554 |
|       IMPR=    59.1404803        VDW=     0.0000000   eefxpot= -2877.5483711 |
|      hbond=     5.8153429        noe=  1733.7213266       tDB=  4383.9136168 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    340 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3730.1492132       grad=     0.5576539      ANGL=   316.3412476 |
|       BOND=    90.2957179       CDIH=    19.1750584      HBDA=     1.5092358 |
|       IMPR=    58.5699627        VDW=     0.0000000   eefxpot= -2877.1033521 |
|      hbond=     5.8645174        noe=  1732.1776594       tDB=  4383.3191661 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    350 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3728.2130929       grad=     0.7293491      ANGL=   314.5970972 |
|       BOND=    88.9252045       CDIH=    19.2320680      HBDA=     1.5801417 |
|       IMPR=    59.5573953        VDW=     0.0000000   eefxpot= -2875.0444201 |
|      hbond=     5.7022025        noe=  1732.2906053       tDB=  4381.3727985 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    360 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3726.7159942       grad=     0.5165530      ANGL=   314.2624693 |
|       BOND=    89.4697787       CDIH=    19.1996416      HBDA=     1.5596981 |
|       IMPR=    59.7930923        VDW=     0.0000000   eefxpot= -2875.8652862 |
|      hbond=     5.5891353        noe=  1732.5743666       tDB=  4380.1330985 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    370 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3725.7212734       grad=     0.5798317      ANGL=   313.6405808 |
|       BOND=    89.2302832       CDIH=    19.1535782      HBDA=     1.5204742 |
|       IMPR=    59.8480751        VDW=     0.0000000   eefxpot= -2876.5815209 |
|      hbond=     5.5480600        noe=  1733.3349626       tDB=  4380.0267802 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    380 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3724.6297952       grad=     0.5511326      ANGL=   314.3858696 |
|       BOND=    89.1085340       CDIH=    18.7645629      HBDA=     1.5411630 |
|       IMPR=    59.9997625        VDW=     0.0000000   eefxpot= -2876.4448638 |
|      hbond=     5.4780761        noe=  1732.0398640       tDB=  4379.7568268 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    390 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3723.1287628       grad=     0.5187154      ANGL=   315.3823598 |
|       BOND=    89.5774049       CDIH=    18.7129166      HBDA=     1.5657638 |
|       IMPR=    59.7367470        VDW=     0.0000000   eefxpot= -2877.2537052 |
|      hbond=     5.6917447        noe=  1730.5823085       tDB=  4379.1332227 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    400 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3721.7663363       grad=     0.6115691      ANGL=   316.8868708 |
|       BOND=    90.2801494       CDIH=    18.8813844      HBDA=     1.5622709 |
|       IMPR=    59.7665937        VDW=     0.0000000   eefxpot= -2877.9705251 |
|      hbond=     5.8996747        noe=  1728.0321389       tDB=  4378.4277787 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    410 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3720.4810584       grad=     0.4557051      ANGL=   319.4599322 |
|       BOND=    90.2408020       CDIH=    18.8818330      HBDA=     1.5120387 |
|       IMPR=    59.5582315        VDW=     0.0000000   eefxpot= -2878.7554369 |
|      hbond=     5.8203599        noe=  1726.0048304       tDB=  4377.7584677 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    420 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3719.6492589       grad=     0.4595370      ANGL=   319.3088991 |
|       BOND=    90.8503216       CDIH=    18.9780596      HBDA=     1.4760564 |
|       IMPR=    59.4378689        VDW=     0.0000000   eefxpot= -2878.4505030 |
|      hbond=     5.7527775        noe=  1724.8456965       tDB=  4377.4500823 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    430 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3718.5728209       grad=     0.4732073      ANGL=   318.2438545 |
|       BOND=    90.8604143       CDIH=    19.1191617      HBDA=     1.5326522 |
|       IMPR=    59.0349907        VDW=     0.0000000   eefxpot= -2876.2489456 |
|      hbond=     5.7630530        noe=  1723.1240606       tDB=  4377.1435796 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    440 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3717.6298233       grad=     0.4408842      ANGL=   318.1114488 |
|       BOND=    90.6018624       CDIH=    19.2629401      HBDA=     1.5228538 |
|       IMPR=    59.2562751        VDW=     0.0000000   eefxpot= -2875.3171106 |
|      hbond=     5.7903285        noe=  1721.7239204       tDB=  4376.6773047 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    450 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3716.8726656       grad=     0.3571548      ANGL=   318.9609114 |
|       BOND=    90.6269044       CDIH=    19.3914326      HBDA=     1.5196300 |
|       IMPR=    59.3088290        VDW=     0.0000000   eefxpot= -2874.9835661 |
|      hbond=     5.6891401        noe=  1720.0579638       tDB=  4376.3014204 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    460 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3716.2116247       grad=     0.4467267      ANGL=   318.9539764 |
|       BOND=    90.1873027       CDIH=    19.4879700      HBDA=     1.5389510 |
|       IMPR=    59.4312377        VDW=     0.0000000   eefxpot= -2873.5499747 |
|      hbond=     5.7138924        noe=  1718.5093859       tDB=  4375.9388833 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    470 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3715.5278930       grad=     0.3037829      ANGL=   317.8718125 |
|       BOND=    90.0626565       CDIH=    19.5034449      HBDA=     1.5595116 |
|       IMPR=    59.7960019        VDW=     0.0000000   eefxpot= -2872.0637728 |
|      hbond=     5.7722242        noe=  1717.4017843       tDB=  4375.6242299 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    480 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3715.0241281       grad=     0.3402990      ANGL=   318.4975776 |
|       BOND=    89.8907865       CDIH=    19.5865997      HBDA=     1.5416943 |
|       IMPR=    59.8061878        VDW=     0.0000000   eefxpot= -2872.2645624 |
|      hbond=     5.8057997        noe=  1716.9012005       tDB=  4375.2588444 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    490 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3714.4754542       grad=     0.3226545      ANGL=   318.4934454 |
|       BOND=    90.1115171       CDIH=    19.5444877      HBDA=     1.5451511 |
|       IMPR=    60.2670453        VDW=     0.0000000   eefxpot= -2872.3883817 |
|      hbond=     5.7078022        noe=  1716.3671198       tDB=  4374.8272674 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    500 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3714.0510083       grad=     0.3061790      ANGL=   318.4462151 |
|       BOND=    89.4055624       CDIH=    19.4599855      HBDA=     1.5482878 |
|       IMPR=    60.6715243        VDW=     0.0000000   eefxpot= -2872.3207841 |
|      hbond=     5.7409193        noe=  1717.0672216       tDB=  4374.0320763 |
*------------------------------------------------------------------------------*
ponderosax.py(304):     pass
StructureLoop: calculating structure 2
ponderosax.py(244):     from monteCarlo import randomizeTorsions
ponderosax.py(245):     randomizeTorsions(dyn)
ponderosax.py(246):     protocol.fixupCovalentGeom(maxIters=100,useVDW=1)
ponderosax.py(250):     if os.path.exists("aco.tbl"):
ponderosax.py(251):         from torsionTools import setTorsionsFromTable
ponderosax.py(252):         setTorsionsFromTable("aco.tbl")
ponderosax.py(255):     from simulationTools import InitialParams
ponderosax.py(256):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(257):     InitialParams( highTempParams )
[stdin](1): execfile('./ponderosax.py')
__main__(2): ??
__main__(3): ??
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(260):     protocol.initMinimize(dyn,potList=potList,
ponderosax.py(261):                           numSteps=50,printInterval=25)
ponderosax.py(262):     dyn.run()
*-- POWELL ------ step=      0 --- stepsize=   0.00582 --- energy evals=    2 -*
|   E(poten)=  9792.9665630       grad=    22.3943579      ANGL=    14.1056035 |
|       BOND=     1.0995365       CDIH=  1103.4940562      HBDA=     0.0015613 |
|       IMPR=     0.1012268        VDW=   980.4699671   eefxpot=     0.0000000 |
|      hbond=     1.8767096        noe=  7686.5665356       tDB=     5.2513662 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     25 --- stepsize=   0.00582 --- energy evals=   67 -*
|   E(poten)=  2964.6030702       grad=    14.0914622      ANGL=    17.6116834 |
|       BOND=     1.5694089       CDIH=   372.1087625      HBDA=     2.7889895 |
|       IMPR=    55.9798294        VDW=  1212.1316019   eefxpot=     0.0000000 |
|      hbond=     0.0760749        noe=  1297.0311323       tDB=     5.3055874 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.00582 --- energy evals=   54 -*
|   E(poten)=  1951.9083057       grad=     5.4354106      ANGL=    17.7983199 |
|       BOND=     2.6842079       CDIH=    24.0027233      HBDA=     1.6123654 |
|       IMPR=    76.5992446        VDW=  1038.7293769   eefxpot=     0.0000000 |
|      hbond=     1.3664374        noe=   783.7757386       tDB=     5.3398917 |
*------------------------------------------------------------------------------*
ponderosax.py(265):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(266):                           initVelocities=1,finalTime=1000,numSteps=10000,printInterval=2000)
ponderosax.py(267):     dyn.setETolerance(init_t/100) # used to det. stepsize. default: temp/1000
ponderosax.py(268):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      4309.838 E(kin)=      2357.930 temperature=   3434.340 |
|   E(poten)=  1951.9083057       grad=     5.4354106      ANGL=    17.7983199 |
|       BOND=     2.6842079       CDIH=    24.0027233      HBDA=     1.6123654 |
|       IMPR=    76.5992446        VDW=  1038.7293769   eefxpot=     0.0000000 |
|      hbond=     1.3664374        noe=   783.7757386       tDB=     5.3398917 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   2000 ---- time=    18.934 ---- delta_t= 0.0086624 --*
| E(kin)+E(poten)=      4581.852 E(kin)=      2403.519 temperature=   3500.740 |
|   E(poten)=  2178.3325724       grad=    11.4749289      ANGL=    73.2715836 |
|       BOND=     4.2117841       CDIH=    94.7370336      HBDA=     0.1296186 |
|       IMPR=   300.9762853        VDW=  1010.9881436   eefxpot=     0.0000000 |
|      hbond=    14.6751441        noe=   673.6607852       tDB=     5.6821944 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   4000 ---- time=     36.85 ---- delta_t= 0.0076036 --*
| E(kin)+E(poten)=      4642.941 E(kin)=      2399.688 temperature=   3495.160 |
|   E(poten)=  2243.2527497       grad=    10.0381796      ANGL=    53.1177221 |
|       BOND=     2.7937072       CDIH=   125.8426516      HBDA=     0.2627967 |
|       IMPR=   262.0911385        VDW=  1031.1584367   eefxpot=     0.0000000 |
|      hbond=     5.7684032        noe=   756.6195675       tDB=     5.5983263 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   6000 ---- time=    53.956 ---- delta_t= 0.0081348 --*
| E(kin)+E(poten)=      4750.425 E(kin)=      2402.730 temperature=   3499.591 |
|   E(poten)=  2347.6947278       grad=     8.9813263      ANGL=    48.2871590 |
|       BOND=     2.5292068       CDIH=    85.4253378      HBDA=     2.2643679 |
|       IMPR=   193.9504687        VDW=   930.3487497   eefxpot=     0.0000000 |
|      hbond=     3.9893506        noe=  1075.1847966       tDB=     5.7152906 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   8000 ---- time=    71.683 ---- delta_t= 0.0071461 --*
| E(kin)+E(poten)=      4229.816 E(kin)=      2410.528 temperature=   3510.950 |
|   E(poten)=  1819.2872930       grad=     9.1465370      ANGL=    46.7474464 |
|       BOND=     7.1687424       CDIH=    83.5497488      HBDA=     0.3944424 |
|       IMPR=   215.1968704        VDW=   874.6639626   eefxpot=     0.0000000 |
|      hbond=     1.2920214        noe=   584.7037316       tDB=     5.5703269 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=  10000 ---- time=    88.399 ---- delta_t= 0.0088109 --*
| E(kin)+E(poten)=      4326.802 E(kin)=      2419.738 temperature=   3524.363 |
|   E(poten)=  1907.0642595       grad=     7.6893946      ANGL=    27.4547482 |
|       BOND=     1.7367609       CDIH=    73.6941436      HBDA=     2.8525406 |
|       IMPR=   258.9301982        VDW=   892.8853912   eefxpot=     0.0000000 |
|      hbond=     3.9092281        noe=   639.9462721       tDB=     5.6549766 |
*------------------------------------------------------------------------------*
ponderosax.py(271):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(272):                           finalTime=40,numSteps=400,printInterval=200)
ponderosax.py(273):     protocol.initNBond()
ponderosax.py(274):     dyn.setETolerance( init_t/100 )
ponderosax.py(275):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=    136898.456 E(kin)=      2419.738 temperature=   3524.363 |
|   E(poten)=134478.7182386       grad=   148.8980885      ANGL=    27.4547482 |
|       BOND=     1.7367609       CDIH=    73.6941436      HBDA=     2.8525406 |
|       IMPR=   258.9301982        VDW=133464.5393703   eefxpot=     0.0000000 |
|      hbond=     3.9092281        noe=   639.9462721       tDB=     5.6549766 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    200 ---- time=    1.0144 ---- delta_t=  0.008199 --*
| E(kin)+E(poten)=     11234.459 E(kin)=      2516.501 temperature=   3665.299 |
|   E(poten)=  8717.9589095       grad=    35.4107567      ANGL=    17.7776665 |
|       BOND=     6.6663335       CDIH=   297.1860334      HBDA=     1.2331263 |
|       IMPR=   910.1499566        VDW=  5764.3955590   eefxpot=     0.0000000 |
|      hbond=   159.4157993        noe=  1555.8718002       tDB=     5.2626346 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    400 ---- time=    3.1346 ---- delta_t= 0.0091304 --*
| E(kin)+E(poten)=     10489.374 E(kin)=      2470.528 temperature=   3598.340 |
|   E(poten)=  8018.8458032       grad=    33.9390408      ANGL=    32.0881864 |
|       BOND=     4.4308830       CDIH=   299.3747900      HBDA=     0.0067515 |
|       IMPR=   800.9520466        VDW=  4784.4531319   eefxpot=     0.0000000 |
|      hbond=     3.9482620        noe=  2088.3178965       tDB=     5.2738552 |
*------------------------------------------------------------------------------*
ponderosax.py(278):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(281):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,initVelocities=1,
ponderosax.py(282):                           finalTime=30,numSteps=30000,printInterval=2000)
ponderosax.py(283):     dyn.setETolerance( init_t/100 )
ponderosax.py(284):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      5172.691 E(kin)=      2237.093 temperature=   3258.340 |
|   E(poten)=  2935.5982856       grad=    16.5660617      ANGL=    32.0881864 |
|       BOND=     4.4308830       CDIH=   299.3747900      HBDA=     0.0067515 |
|       IMPR=   800.9520466        VDW=     0.0000000   eefxpot=  -298.7943857 |
|      hbond=     3.9482620        noe=  2088.3178965       tDB=     5.2738552 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   2000 ---- time=    18.686 ---- delta_t= 0.0098526 --*
| E(kin)+E(poten)=      4059.304 E(kin)=      2410.473 temperature=   3510.869 |
|   E(poten)=  1648.8306595       grad=    12.9047305      ANGL=    42.4147175 |
|       BOND=    14.1264888       CDIH=   114.4294685      HBDA=     1.2952381 |
|       IMPR=   454.3384983        VDW=     0.0000000   eefxpot=   -40.2363560 |
|      hbond=     9.1398885        noe=  1047.8796089       tDB=     5.4431070 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   3305 ---- time=    30.003 ---- delta_t= 0.0085132 --*
| E(kin)+E(poten)=      3801.434 E(kin)=      2392.182 temperature=   3484.228 |
|   E(poten)=  1409.2518006       grad=    13.3323363      ANGL=    52.3641485 |
|       BOND=     9.0242014       CDIH=   148.6760765      HBDA=     6.4668758 |
|       IMPR=   362.4774169        VDW=     0.0000000   eefxpot=    38.0783708 |
|      hbond=     2.5896303        noe=   784.0853376       tDB=     5.4897430 |
*------------------------------------------------------------------------------*
ponderosax.py(287):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(290):     protocol.initDynamics(dyn,potList=potList,
ponderosax.py(291):                           finalTime=0.4,numSteps=200,printInterval=200)
ponderosax.py(294):     cool.run()
AnnealLoop: current temperature: 3500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      3801.434 E(kin)=      2392.182 temperature=   3484.228 |
|   E(poten)=  1409.2518006       grad=    13.3323363      ANGL=    52.3641485 |
|       BOND=     9.0242014       CDIH=   148.6760765      HBDA=     6.4668758 |
|       IMPR=   362.4774169        VDW=     0.0000000   eefxpot=    38.0783708 |
|      hbond=     2.5896303        noe=   784.0853376       tDB=     5.4897430 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    109 ---- time=   0.40497 ---- delta_t= 0.0064333 --*
| E(kin)+E(poten)=      3895.247 E(kin)=      2440.098 temperature=   3554.018 |
|   E(poten)=  1455.1495732       grad=    12.9099047      ANGL=    27.5722329 |
|       BOND=     4.4292178       CDIH=   166.6017704      HBDA=     0.1927487 |
|       IMPR=   417.5865833        VDW=     0.0000000   eefxpot=    30.8435869 |
|      hbond=     7.1292419        noe=   795.3707124       tDB=     5.4234790 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064333 --*
| E(kin)+E(poten)=      3906.990 E(kin)=      2440.098 temperature=   3554.018 |
|   E(poten)=  1466.8925326       grad=    12.9501086      ANGL=    27.6632626 |
|       BOND=     4.4292178       CDIH=   166.6017704      HBDA=     0.1927487 |
|       IMPR=   421.0596510        VDW=     0.0000000   eefxpot=    31.1001130 |
|      hbond=     7.1292419        noe=   803.1565963       tDB=     5.5599310 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40003 ---- delta_t= 0.0047691 --*
| E(kin)+E(poten)=      3872.819 E(kin)=      2379.666 temperature=   3465.998 |
|   E(poten)=  1493.1534620       grad=    13.3933080      ANGL=    64.5467323 |
|       BOND=     4.1769005       CDIH=   183.1289212      HBDA=     0.2879922 |
|       IMPR=   382.2317606        VDW=     0.0000000   eefxpot=    39.6092072 |
|      hbond=    12.2717418        noe=   801.2808591       tDB=     5.6193472 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0047691 --*
| E(kin)+E(poten)=      3884.526 E(kin)=      2379.666 temperature=   3465.998 |
|   E(poten)=  1504.8597906       grad=    13.4356284      ANGL=    64.7598237 |
|       BOND=     4.1769005       CDIH=   183.1289212      HBDA=     0.2879922 |
|       IMPR=   385.4107167        VDW=     0.0000000   eefxpot=    39.9386302 |
|      hbond=    12.2717418        noe=   809.1243399       tDB=     5.7607244 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40424 ---- delta_t=  0.005742 --*
| E(kin)+E(poten)=      3888.293 E(kin)=      2386.434 temperature=   3475.856 |
|   E(poten)=  1501.8586077       grad=    14.3483427      ANGL=    44.3570141 |
|       BOND=     3.9361299       CDIH=   182.9961540      HBDA=     0.1625129 |
|       IMPR=   385.0632601        VDW=     0.0000000   eefxpot=   113.3886981 |
|      hbond=     5.2164468        noe=   761.0046717       tDB=     5.7337202 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005742 --*
| E(kin)+E(poten)=      3900.179 E(kin)=      2386.434 temperature=   3475.856 |
|   E(poten)=  1513.7443834       grad=    14.3880089      ANGL=    44.5034550 |
|       BOND=     3.9361299       CDIH=   182.9961540      HBDA=     0.1625129 |
|       IMPR=   388.2658620        VDW=     0.0000000   eefxpot=   114.3317609 |
|      hbond=     5.2164468        noe=   768.4540839       tDB=     5.8779782 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40111 ---- delta_t= 0.0050452 --*
| E(kin)+E(poten)=      3764.794 E(kin)=      2383.041 temperature=   3470.914 |
|   E(poten)=  1381.7531451       grad=    12.0454523      ANGL=    22.8971633 |
|       BOND=     3.6432777       CDIH=   120.4241918      HBDA=     1.0092969 |
|       IMPR=   392.1788832        VDW=     0.0000000   eefxpot=    93.6714006 |
|      hbond=     3.8902855        noe=   738.1099254       tDB=     5.9287205 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050452 --*
| E(kin)+E(poten)=      3776.285 E(kin)=      2383.041 temperature=   3470.914 |
|   E(poten)=  1393.2442231       grad=    12.0894130      ANGL=    22.9727570 |
|       BOND=     3.6432777       CDIH=   120.4241918      HBDA=     1.0092969 |
|       IMPR=   395.4409229        VDW=     0.0000000   eefxpot=    94.4505344 |
|      hbond=     3.8902855        noe=   745.3350736       tDB=     6.0778833 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40414 ---- delta_t= 0.0056996 --*
| E(kin)+E(poten)=      3853.927 E(kin)=      2373.069 temperature=   3456.390 |
|   E(poten)=  1480.8578591       grad=    14.3093163      ANGL=    45.4128781 |
|       BOND=    11.7741842       CDIH=   165.3777889      HBDA=     0.0283656 |
|       IMPR=   416.4116071        VDW=     0.0000000   eefxpot=   124.5208623 |
|      hbond=     2.5460011        noe=   708.7152933       tDB=     6.0708783 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056996 --*
| E(kin)+E(poten)=      3865.666 E(kin)=      2373.069 temperature=   3456.390 |
|   E(poten)=  1492.5966775       grad=    14.3546974      ANGL=    45.5628058 |
|       BOND=    11.7741842       CDIH=   165.3777889      HBDA=     0.0283656 |
|       IMPR=   419.8748354        VDW=     0.0000000   eefxpot=   125.5564823 |
|      hbond=     2.5460011        noe=   715.6525964       tDB=     6.2236177 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40413 ---- delta_t= 0.0054314 --*
| E(kin)+E(poten)=      3829.369 E(kin)=      2365.282 temperature=   3445.049 |
|   E(poten)=  1464.0860460       grad=    13.9269350      ANGL=    57.5603947 |
|       BOND=     8.3837873       CDIH=   200.7939853      HBDA=     0.0636959 |
|       IMPR=   417.6785186        VDW=     0.0000000   eefxpot=     4.9466717 |
|      hbond=     8.6378504        noe=   759.8120603       tDB=     6.2090820 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054314 --*
| E(kin)+E(poten)=      3840.668 E(kin)=      2365.282 temperature=   3445.049 |
|   E(poten)=  1475.3851535       grad=    13.9630448      ANGL=    57.7504383 |
|       BOND=     8.3837873       CDIH=   200.7939853      HBDA=     0.0636959 |
|       IMPR=   421.1524840        VDW=     0.0000000   eefxpot=     4.9878147 |
|      hbond=     8.6378504        noe=   767.2498000       tDB=     6.3652978 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40572 ---- delta_t= 0.0063024 --*
| E(kin)+E(poten)=      3940.713 E(kin)=      2323.410 temperature=   3384.061 |
|   E(poten)=  1617.3026254       grad=    14.1090828      ANGL=    62.1382993 |
|       BOND=    16.2747574       CDIH=   137.4723474      HBDA=     0.0380364 |
|       IMPR=   477.0075249        VDW=     0.0000000   eefxpot=   111.4573415 |
|      hbond=     4.4011891        noe=   802.1626617       tDB=     6.3504676 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063024 --*
| E(kin)+E(poten)=      3953.824 E(kin)=      2323.410 temperature=   3384.061 |
|   E(poten)=  1630.4135939       grad=    14.1607257      ANGL=    62.3434373 |
|       BOND=    16.2747574       CDIH=   137.4723474      HBDA=     0.0380364 |
|       IMPR=   480.9744480        VDW=     0.0000000   eefxpot=   112.3842508 |
|      hbond=     4.4011891        noe=   810.0148882       tDB=     6.5102393 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=    0.4038 ---- delta_t= 0.0062493 --*
| E(kin)+E(poten)=      3972.141 E(kin)=      2336.075 temperature=   3402.508 |
|   E(poten)=  1636.0661684       grad=    13.8607970      ANGL=    43.0880930 |
|       BOND=    19.4560834       CDIH=   160.3256745      HBDA=     1.5059449 |
|       IMPR=   479.7975645        VDW=     0.0000000   eefxpot=   111.3020205 |
|      hbond=     3.5316711        noe=   810.3906738       tDB=     6.6684428 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062493 --*
| E(kin)+E(poten)=      3985.300 E(kin)=      2336.075 temperature=   3402.508 |
|   E(poten)=  1649.2253767       grad=    13.9042212      ANGL=    43.2303459 |
|       BOND=    19.4560834       CDIH=   160.3256745      HBDA=     1.5059449 |
|       IMPR=   483.7882861        VDW=     0.0000000   eefxpot=   112.2277763 |
|      hbond=     3.5316711        noe=   818.3233759       tDB=     6.8362186 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40013 ---- delta_t= 0.0075408 --*
| E(kin)+E(poten)=      3947.291 E(kin)=      2330.740 temperature=   3394.737 |
|   E(poten)=  1616.5513515       grad=    13.9963458      ANGL=    34.9198946 |
|       BOND=    12.4876298       CDIH=   191.0350836      HBDA=     1.6953428 |
|       IMPR=   470.8235093        VDW=     0.0000000   eefxpot=   110.6204355 |
|      hbond=     6.9639966        noe=   781.2449421       tDB=     6.7605172 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075408 --*
| E(kin)+E(poten)=      3960.060 E(kin)=      2330.740 temperature=   3394.737 |
|   E(poten)=  1629.3200700       grad=    14.0379896      ANGL=    35.0351839 |
|       BOND=    12.4876298       CDIH=   191.0350836      HBDA=     1.6953428 |
|       IMPR=   474.7394522        VDW=     0.0000000   eefxpot=   111.5404900 |
|      hbond=     6.9639966        noe=   788.8922856       tDB=     6.9306053 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40366 ---- delta_t= 0.0066142 --*
| E(kin)+E(poten)=      3966.005 E(kin)=      2293.042 temperature=   3339.830 |
|   E(poten)=  1672.9625083       grad=    15.0236404      ANGL=    50.7404274 |
|       BOND=     3.8733105       CDIH=   179.8853910      HBDA=     0.0458887 |
|       IMPR=   470.2936017        VDW=     0.0000000   eefxpot=   162.4688108 |
|      hbond=     3.5487011        noe=   795.2627974       tDB=     6.8435797 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066142 --*
| E(kin)+E(poten)=      3979.392 E(kin)=      2293.042 temperature=   3339.830 |
|   E(poten)=  1686.3499372       grad=    15.0802108      ANGL=    50.9079394 |
|       BOND=     3.8733105       CDIH=   179.8853910      HBDA=     0.0458887 |
|       IMPR=   474.2051743        VDW=     0.0000000   eefxpot=   163.8201125 |
|      hbond=     3.5487011        noe=   803.0476603       tDB=     7.0157594 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40365 ---- delta_t= 0.0063816 --*
| E(kin)+E(poten)=      3959.069 E(kin)=      2300.232 temperature=   3350.302 |
|   E(poten)=  1658.8373903       grad=    14.3854263      ANGL=    44.3977492 |
|       BOND=     1.4649883       CDIH=   196.9625409      HBDA=     0.5350522 |
|       IMPR=   478.5219553        VDW=     0.0000000   eefxpot=   110.5187437 |
|      hbond=    10.4264000        noe=   808.9934851       tDB=     7.0164756 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063816 --*
| E(kin)+E(poten)=      3972.210 E(kin)=      2300.232 temperature=   3350.302 |
|   E(poten)=  1671.9782747       grad=    14.4333588      ANGL=    44.5443335 |
|       BOND=     1.4649883       CDIH=   196.9625409      HBDA=     0.5350522 |
|       IMPR=   482.5017316        VDW=     0.0000000   eefxpot=   111.4379071 |
|      hbond=    10.4264000        noe=   816.9123138       tDB=     7.1930073 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=    0.4071 ---- delta_t= 0.0074643 --*
| E(kin)+E(poten)=      4083.661 E(kin)=      2344.300 temperature=   3414.488 |
|   E(poten)=  1739.3610841       grad=    14.0313499      ANGL=    49.8942542 |
|       BOND=     6.1011685       CDIH=   192.3691960      HBDA=     1.6490983 |
|       IMPR=   501.5748136        VDW=     0.0000000   eefxpot=   125.4831811 |
|      hbond=    13.1400261        noe=   841.9037715       tDB=     7.2455746 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074643 --*
| E(kin)+E(poten)=      4097.465 E(kin)=      2344.300 temperature=   3414.488 |
|   E(poten)=  1753.1643963       grad=    14.0816155      ANGL=    50.0589731 |
|       BOND=     6.1011685       CDIH=   192.3691960      HBDA=     1.6490983 |
|       IMPR=   505.7462509        VDW=     0.0000000   eefxpot=   126.5267846 |
|      hbond=    13.1400261        noe=   850.1450315       tDB=     7.4278673 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=    0.4044 ---- delta_t= 0.0068471 --*
| E(kin)+E(poten)=      4000.946 E(kin)=      2312.621 temperature=   3368.347 |
|   E(poten)=  1688.3252523       grad=    12.9472208      ANGL=    41.8567620 |
|       BOND=     1.4602488       CDIH=   119.4595674      HBDA=     0.0000000 |
|       IMPR=   518.8797405        VDW=     0.0000000   eefxpot=    83.7981378 |
|      hbond=    22.8794986        noe=   892.5152161       tDB=     7.4760810 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068471 --*
| E(kin)+E(poten)=      4015.022 E(kin)=      2312.621 temperature=   3368.347 |
|   E(poten)=  1702.4010405       grad=    13.0038368      ANGL=    41.9949441 |
|       BOND=     1.4602488       CDIH=   119.4595674      HBDA=     0.0000000 |
|       IMPR=   523.1956775        VDW=     0.0000000   eefxpot=    84.4951539 |
|      hbond=    22.8794986        noe=   901.2517768       tDB=     7.6641733 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40427 ---- delta_t=   0.00686 --*
| E(kin)+E(poten)=      4011.038 E(kin)=      2303.250 temperature=   3354.697 |
|   E(poten)=  1707.7881566       grad=    13.7904575      ANGL=    31.7955524 |
|       BOND=     2.5330231       CDIH=   172.8759306      HBDA=     0.2780349 |
|       IMPR=   479.9030054        VDW=     0.0000000   eefxpot=    54.0295991 |
|      hbond=     2.5537161        noe=   956.2187276       tDB=     7.6005675 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00686 --*
| E(kin)+E(poten)=      4025.135 E(kin)=      2303.250 temperature=   3354.697 |
|   E(poten)=  1721.8852089       grad=    13.8357480      ANGL=    31.9005243 |
|       BOND=     2.5330231       CDIH=   172.8759306      HBDA=     0.2780349 |
|       IMPR=   483.8941318        VDW=     0.0000000   eefxpot=    54.4789377 |
|      hbond=     2.5537161        noe=   965.5791154       tDB=     7.7917951 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40033 ---- delta_t= 0.0068052 --*
| E(kin)+E(poten)=      4146.216 E(kin)=      2279.988 temperature=   3320.817 |
|   E(poten)=  1866.2278990       grad=    14.0560679      ANGL=    28.9010584 |
|       BOND=    11.9462337       CDIH=   157.4624522      HBDA=     9.4977510 |
|       IMPR=   633.7554382        VDW=     0.0000000   eefxpot=    54.7023043 |
|      hbond=    13.2018319        noe=   948.9677643       tDB=     7.7930650 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068052 --*
| E(kin)+E(poten)=      4161.523 E(kin)=      2279.988 temperature=   3320.817 |
|   E(poten)=  1881.5347507       grad=    14.1065491      ANGL=    28.9964776 |
|       BOND=    11.9462337       CDIH=   157.4624522      HBDA=     9.4977510 |
|       IMPR=   639.0266314        VDW=     0.0000000   eefxpot=    55.1572849 |
|      hbond=    13.2018319        noe=   958.2569571       tDB=     7.9891309 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40233 ---- delta_t=  0.007271 --*
| E(kin)+E(poten)=      3925.844 E(kin)=      2267.991 temperature=   3303.342 |
|   E(poten)=  1657.8529512       grad=    14.9766860      ANGL=    44.5792258 |
|       BOND=     2.0442119       CDIH=   171.1817398      HBDA=     0.0815532 |
|       IMPR=   445.4279669        VDW=     0.0000000   eefxpot=    77.2993916 |
|      hbond=     5.9652679        noe=   903.2904509       tDB=     7.9831434 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007271 --*
| E(kin)+E(poten)=      3939.381 E(kin)=      2267.991 temperature=   3303.342 |
|   E(poten)=  1671.3906014       grad=    15.0367812      ANGL=    44.7264007 |
|       BOND=     2.0442119       CDIH=   171.1817398      HBDA=     0.0815532 |
|       IMPR=   449.1324971        VDW=     0.0000000   eefxpot=    77.9422743 |
|      hbond=     5.9652679        noe=   912.1326613       tDB=     8.1839952 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40329 ---- delta_t= 0.0078791 --*
| E(kin)+E(poten)=      3937.467 E(kin)=      2222.140 temperature=   3236.561 |
|   E(poten)=  1715.3266652       grad=    15.8078555      ANGL=    37.2204954 |
|       BOND=    13.7621835       CDIH=   181.9994801      HBDA=     0.0166723 |
|       IMPR=   517.1538682        VDW=     0.0000000   eefxpot=    15.7508674 |
|      hbond=    23.2455867        noe=   917.9266765       tDB=     8.2508351 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078791 --*
| E(kin)+E(poten)=      3951.215 E(kin)=      2222.140 temperature=   3236.561 |
|   E(poten)=  1729.0746760       grad=    15.8603780      ANGL=    37.3433777 |
|       BOND=    13.7621835       CDIH=   181.9994801      HBDA=     0.0166723 |
|       IMPR=   521.4552360        VDW=     0.0000000   eefxpot=    15.8818735 |
|      hbond=    23.2455867        noe=   926.9118465       tDB=     8.4584197 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     56 ---- time=   0.40251 ---- delta_t= 0.0074734 --*
| E(kin)+E(poten)=      3904.906 E(kin)=      2244.385 temperature=   3268.960 |
|   E(poten)=  1660.5208020       grad=    14.9808936      ANGL=    52.6332556 |
|       BOND=     7.4683212       CDIH=   224.6119139      HBDA=     1.4936698 |
|       IMPR=   404.1387553        VDW=     0.0000000   eefxpot=    63.2530371 |
|      hbond=     0.8519225        noe=   897.5920908       tDB=     8.4778357 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074734 --*
| E(kin)+E(poten)=      3917.966 E(kin)=      2244.385 temperature=   3268.960 |
|   E(poten)=  1673.5814693       grad=    15.0176684      ANGL=    52.8070232 |
|       BOND=     7.4683212       CDIH=   224.6119139      HBDA=     1.4936698 |
|       IMPR=   407.4997882        VDW=     0.0000000   eefxpot=    63.7790830 |
|      hbond=     0.8519225        noe=   906.3786132       tDB=     8.6911341 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40477 ---- delta_t= 0.0079975 --*
| E(kin)+E(poten)=      3887.978 E(kin)=      2272.948 temperature=   3310.563 |
|   E(poten)=  1615.0302564       grad=    12.3969382      ANGL=    45.3652046 |
|       BOND=    17.0791690       CDIH=   124.7887573      HBDA=     0.7298168 |
|       IMPR=   386.0287757        VDW=     0.0000000   eefxpot=    39.5751532 |
|      hbond=     4.4024363        noe=   988.4294909       tDB=     8.6314527 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0079975 --*
| E(kin)+E(poten)=      3901.561 E(kin)=      2272.948 temperature=   3310.563 |
|   E(poten)=  1628.6129012       grad=    12.4333121      ANGL=    45.5149757 |
|       BOND=    17.0791690       CDIH=   124.7887573      HBDA=     0.7298168 |
|       IMPR=   389.2396544        VDW=     0.0000000   eefxpot=    39.9043282 |
|      hbond=     4.4024363        noe=   998.1051515       tDB=     8.8486120 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40262 ---- delta_t= 0.0073366 --*
| E(kin)+E(poten)=      3884.688 E(kin)=      2245.431 temperature=   3270.484 |
|   E(poten)=  1639.2572726       grad=    12.3336122      ANGL=    34.6519168 |
|       BOND=    13.3097720       CDIH=   112.4242000      HBDA=     1.5207800 |
|       IMPR=   458.0721862        VDW=     0.0000000   eefxpot=    15.4283021 |
|      hbond=     9.3037015        noe=   985.7636653       tDB=     8.7827487 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073366 --*
| E(kin)+E(poten)=      3898.611 E(kin)=      2245.431 temperature=   3270.484 |
|   E(poten)=  1653.1799668       grad=    12.3814656      ANGL=    34.7663163 |
|       BOND=    13.3097720       CDIH=   112.4242000      HBDA=     1.5207800 |
|       IMPR=   461.8817901        VDW=     0.0000000   eefxpot=    15.5566131 |
|      hbond=     9.3037015        noe=   995.4130765       tDB=     9.0037173 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40532 ---- delta_t= 0.0061046 --*
| E(kin)+E(poten)=      3868.689 E(kin)=      2254.441 temperature=   3283.607 |
|   E(poten)=  1614.2480790       grad=    14.5825966      ANGL=    33.4953309 |
|       BOND=     6.0705259       CDIH=   256.9693102      HBDA=     5.5749705 |
|       IMPR=   400.8458511        VDW=     0.0000000   eefxpot=   -18.5092322 |
|      hbond=     5.5717074        noe=   915.1518730       tDB=     9.0777424 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061046 --*
| E(kin)+E(poten)=      3881.166 E(kin)=      2254.441 temperature=   3283.607 |
|   E(poten)=  1626.7251173       grad=    14.6205084      ANGL=    33.6059167 |
|       BOND=     6.0705259       CDIH=   256.9693102      HBDA=     5.5749705 |
|       IMPR=   404.1798817        VDW=     0.0000000   eefxpot=   -18.6631826 |
|      hbond=     5.5717074        noe=   924.1098544       tDB=     9.3061331 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=    0.4042 ---- delta_t= 0.0056901 --*
| E(kin)+E(poten)=      3752.314 E(kin)=      2220.457 temperature=   3234.109 |
|   E(poten)=  1531.8571123       grad=    13.8872472      ANGL=    37.8232111 |
|       BOND=    10.5983178       CDIH=   205.1169643      HBDA=     0.0000000 |
|       IMPR=   456.6219283        VDW=     0.0000000   eefxpot=    28.3809607 |
|      hbond=     2.2737973        noe=   781.8562353       tDB=     9.1856975 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056901 --*
| E(kin)+E(poten)=      3764.357 E(kin)=      2220.457 temperature=   3234.109 |
|   E(poten)=  1543.9004103       grad=    13.9329489      ANGL=    37.9480804 |
|       BOND=    10.5983178       CDIH=   205.1169643      HBDA=     0.0000000 |
|       IMPR=   460.4196284        VDW=     0.0000000   eefxpot=    28.6170037 |
|      hbond=     2.2737973        noe=   789.5098165       tDB=     9.4168018 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40053 ---- delta_t=  0.005827 --*
| E(kin)+E(poten)=      3626.613 E(kin)=      2206.117 temperature=   3213.223 |
|   E(poten)=  1420.4962585       grad=    12.9480535      ANGL=    52.6250791 |
|       BOND=    18.7502957       CDIH=   109.8784338      HBDA=     1.0175837 |
|       IMPR=   450.5489139        VDW=     0.0000000   eefxpot=    -6.7161563 |
|      hbond=     8.7669754        noe=   776.1266260       tDB=     9.4985072 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005827 --*
| E(kin)+E(poten)=      3638.314 E(kin)=      2206.117 temperature=   3213.223 |
|   E(poten)=  1432.1973257       grad=    12.9958219      ANGL=    52.7988187 |
|       BOND=    18.7502957       CDIH=   109.8784338      HBDA=     1.0175837 |
|       IMPR=   454.2959877        VDW=     0.0000000   eefxpot=    -6.7720125 |
|      hbond=     8.7669754        noe=   783.7237596       tDB=     9.7374836 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=    0.4056 ---- delta_t= 0.0064105 --*
| E(kin)+E(poten)=      3813.675 E(kin)=      2198.639 temperature=   3202.331 |
|   E(poten)=  1615.0365319       grad=    14.0066402      ANGL=    38.1071558 |
|       BOND=    10.6635680       CDIH=   167.6156157      HBDA=     0.9475213 |
|       IMPR=   482.1838893        VDW=     0.0000000   eefxpot=    77.3444630 |
|      hbond=     6.1626834        noe=   822.2179389       tDB=     9.7936965 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064105 --*
| E(kin)+E(poten)=      3826.750 E(kin)=      2198.639 temperature=   3202.331 |
|   E(poten)=  1628.1114484       grad=    14.0548977      ANGL=    38.2329661 |
|       BOND=    10.6635680       CDIH=   167.6156157      HBDA=     0.9475213 |
|       IMPR=   486.1944629        VDW=     0.0000000   eefxpot=    77.9877770 |
|      hbond=     6.1626834        noe=   830.2667541       tDB=    10.0400999 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40425 ---- delta_t= 0.0068804 --*
| E(kin)+E(poten)=      3607.193 E(kin)=      2203.747 temperature=   3209.771 |
|   E(poten)=  1403.4462614       grad=    13.6648449      ANGL=    32.1364457 |
|       BOND=     4.3262101       CDIH=   200.5921658      HBDA=     3.3566436 |
|       IMPR=   332.6134932        VDW=     0.0000000   eefxpot=     2.4244725 |
|      hbond=     5.2281077        noe=   812.6964328       tDB=    10.0722900 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068804 --*
| E(kin)+E(poten)=      3618.294 E(kin)=      2203.747 temperature=   3209.771 |
|   E(poten)=  1414.5472906       grad=    13.7002319      ANGL=    32.2425361 |
|       BOND=     4.3262101       CDIH=   200.5921658      HBDA=     3.3566436 |
|       IMPR=   335.3798215        VDW=     0.0000000   eefxpot=     2.4446367 |
|      hbond=     5.2281077        noe=   820.6514664       tDB=    10.3257027 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40294 ---- delta_t= 0.0062025 --*
| E(kin)+E(poten)=      3592.277 E(kin)=      2197.612 temperature=   3200.836 |
|   E(poten)=  1394.6647514       grad=    12.9019591      ANGL=    36.9702051 |
|       BOND=     1.4595098       CDIH=   130.4917566      HBDA=     0.4384319 |
|       IMPR=   422.1408156        VDW=     0.0000000   eefxpot=   -31.0087133 |
|      hbond=    12.9388532        noe=   811.0602830       tDB=    10.1736096 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062025 --*
| E(kin)+E(poten)=      3603.847 E(kin)=      2197.612 temperature=   3200.836 |
|   E(poten)=  1406.2352924       grad=    12.9471697      ANGL=    37.0922600 |
|       BOND=     1.4595098       CDIH=   130.4917566      HBDA=     0.4384319 |
|       IMPR=   425.6519493        VDW=     0.0000000   eefxpot=   -31.2666267 |
|      hbond=    12.9388532        noe=   818.9995880       tDB=    10.4295703 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40156 ---- delta_t= 0.0067117 --*
| E(kin)+E(poten)=      3547.308 E(kin)=      2204.108 temperature=   3210.296 |
|   E(poten)=  1343.2006459       grad=    13.2097679      ANGL=    36.7067514 |
|       BOND=     7.9112663       CDIH=   161.0402172      HBDA=     1.0670082 |
|       IMPR=   379.4869920        VDW=     0.0000000   eefxpot=   -31.0998471 |
|      hbond=    10.2603972        noe=   767.4338297       tDB=    10.3940308 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067117 --*
| E(kin)+E(poten)=      3558.101 E(kin)=      2204.108 temperature=   3210.296 |
|   E(poten)=  1353.9931339       grad=    13.2552555      ANGL=    36.8279421 |
|       BOND=     7.9112663       CDIH=   161.0402172      HBDA=     1.0670082 |
|       IMPR=   382.6430196        VDW=     0.0000000   eefxpot=   -31.3584910 |
|      hbond=    10.2603972        noe=   774.9462377       tDB=    10.6555366 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40552 ---- delta_t= 0.0057508 --*
| E(kin)+E(poten)=      3510.357 E(kin)=      2151.933 temperature=   3134.303 |
|   E(poten)=  1358.4248792       grad=    14.6676065      ANGL=    35.5650286 |
|       BOND=     3.5943792       CDIH=   214.2881365      HBDA=     6.1764495 |
|       IMPR=   375.7127596        VDW=     0.0000000   eefxpot=   -31.4677354 |
|      hbond=     7.1714992        noe=   736.7808557       tDB=    10.6035063 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057508 --*
| E(kin)+E(poten)=      3520.817 E(kin)=      2151.933 temperature=   3134.303 |
|   E(poten)=  1368.8844381       grad=    14.7061325      ANGL=    35.6824457 |
|       BOND=     3.5943792       CDIH=   214.2881365      HBDA=     6.1764495 |
|       IMPR=   378.8377634        VDW=     0.0000000   eefxpot=   -31.7294694 |
|      hbond=     7.1714992        noe=   743.9929502       tDB=    10.8702838 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=    0.4019 ---- delta_t= 0.0058584 --*
| E(kin)+E(poten)=      3498.213 E(kin)=      2149.575 temperature=   3130.869 |
|   E(poten)=  1348.6384781       grad=    13.1160923      ANGL=    31.9900646 |
|       BOND=     3.0026704       CDIH=   154.7077971      HBDA=     0.8943154 |
|       IMPR=   390.2500843        VDW=     0.0000000   eefxpot=    -8.6072686 |
|      hbond=    10.9623703        noe=   754.6142998       tDB=    10.8241449 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058584 --*
| E(kin)+E(poten)=      3509.152 E(kin)=      2149.575 temperature=   3130.869 |
|   E(poten)=  1359.5774503       grad=    13.1635018      ANGL=    32.0956741 |
|       BOND=     3.0026704       CDIH=   154.7077971      HBDA=     0.8943154 |
|       IMPR=   393.4958422        VDW=     0.0000000   eefxpot=    -8.6788563 |
|      hbond=    10.9623703        noe=   762.0011643       tDB=    11.0964729 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40617 ---- delta_t= 0.0065825 --*
| E(kin)+E(poten)=      3540.172 E(kin)=      2137.864 temperature=   3113.813 |
|   E(poten)=  1402.3074873       grad=    14.3082678      ANGL=    33.7072374 |
|       BOND=     2.3078174       CDIH=   200.0867261      HBDA=     0.3178983 |
|       IMPR=   459.8985723        VDW=     0.0000000   eefxpot=   -52.0272339 |
|      hbond=     8.4784489        noe=   738.2201362       tDB=    11.3178847 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065825 --*
| E(kin)+E(poten)=      3551.186 E(kin)=      2137.864 temperature=   3113.813 |
|   E(poten)=  1413.3219454       grad=    14.3515856      ANGL=    33.8185251 |
|       BOND=     2.3078174       CDIH=   200.0867261      HBDA=     0.3178983 |
|       IMPR=   463.7235220        VDW=     0.0000000   eefxpot=   -52.4599413 |
|      hbond=     8.4784489        noe=   745.4463130       tDB=    11.6026360 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40195 ---- delta_t= 0.0074121 --*
| E(kin)+E(poten)=      3536.129 E(kin)=      2145.721 temperature=   3125.256 |
|   E(poten)=  1390.4074174       grad=    14.1312800      ANGL=    41.8354877 |
|       BOND=     2.5747063       CDIH=   204.4966631      HBDA=     1.4426257 |
|       IMPR=   420.4551691        VDW=     0.0000000   eefxpot=   -40.4619966 |
|      hbond=    32.8985518        noe=   715.6098893       tDB=    11.5563211 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074121 --*
| E(kin)+E(poten)=      3546.723 E(kin)=      2145.721 temperature=   3125.256 |
|   E(poten)=  1401.0017456       grad=    14.1756803      ANGL=    41.9736023 |
|       BOND=     2.5747063       CDIH=   204.4966631      HBDA=     1.4426257 |
|       IMPR=   423.9520862        VDW=     0.0000000   eefxpot=   -40.7985182 |
|      hbond=    32.8985518        noe=   722.6149584       tDB=    11.8470701 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=    0.4014 ---- delta_t= 0.0059506 --*
| E(kin)+E(poten)=      3455.436 E(kin)=      2134.442 temperature=   3108.829 |
|   E(poten)=  1320.9937402       grad=    12.7716021      ANGL=    52.5392606 |
|       BOND=     2.2191612       CDIH=   128.4518139      HBDA=     2.2150701 |
|       IMPR=   434.7408070        VDW=     0.0000000   eefxpot=   -58.1378615 |
|      hbond=     6.4132362        noe=   740.8620027       tDB=    11.6902501 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059506 --*
| E(kin)+E(poten)=      3466.288 E(kin)=      2134.442 temperature=   3108.829 |
|   E(poten)=  1331.8456707       grad=    12.8197634      ANGL=    52.7127108 |
|       BOND=     2.2191612       CDIH=   128.4518139      HBDA=     2.2150701 |
|       IMPR=   438.3566438        VDW=     0.0000000   eefxpot=   -58.6214071 |
|      hbond=     6.4132362        noe=   748.1140729       tDB=    11.9843690 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40182 ---- delta_t= 0.0066661 --*
| E(kin)+E(poten)=      3489.308 E(kin)=      2115.959 temperature=   3081.908 |
|   E(poten)=  1373.3484972       grad=    13.7994109      ANGL=    56.3816677 |
|       BOND=     3.7372449       CDIH=   195.5434569      HBDA=     4.5622357 |
|       IMPR=   345.8924423        VDW=     0.0000000   eefxpot=   -11.8292772 |
|      hbond=    11.7411196        noe=   755.2182909       tDB=    12.1013163 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066661 --*
| E(kin)+E(poten)=      3499.969 E(kin)=      2115.959 temperature=   3081.908 |
|   E(poten)=  1384.0100171       grad=    13.8400302      ANGL=    56.5678121 |
|       BOND=     3.7372449       CDIH=   195.5434569      HBDA=     4.5622357 |
|       IMPR=   348.7691940        VDW=     0.0000000   eefxpot=   -11.9276600 |
|      hbond=    11.7411196        noe=   762.6108365       tDB=    12.4057773 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40495 ---- delta_t= 0.0059841 --*
| E(kin)+E(poten)=      3513.780 E(kin)=      2123.138 temperature=   3092.363 |
|   E(poten)=  1390.6423251       grad=    13.3058969      ANGL=    33.4102547 |
|       BOND=     2.8833980       CDIH=   103.8479850      HBDA=     8.5434304 |
|       IMPR=   491.1687790        VDW=     0.0000000   eefxpot=     4.1417935 |
|      hbond=     4.0278776        noe=   730.1758213       tDB=    12.4429857 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059841 --*
| E(kin)+E(poten)=      3525.470 E(kin)=      2123.138 temperature=   3092.363 |
|   E(poten)=  1402.3328199       grad=    13.3668158      ANGL=    33.5205555 |
|       BOND=     2.8833980       CDIH=   103.8479850      HBDA=     8.5434304 |
|       IMPR=   495.2537179        VDW=     0.0000000   eefxpot=     4.1762398 |
|      hbond=     4.0278776        noe=   737.3235723       tDB=    12.7560434 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40059 ---- delta_t= 0.0057703 --*
| E(kin)+E(poten)=      3515.017 E(kin)=      2115.799 temperature=   3081.674 |
|   E(poten)=  1399.2181380       grad=    14.5141629      ANGL=    41.9212396 |
|       BOND=     2.5230042       CDIH=   168.3325444      HBDA=     4.4497098 |
|       IMPR=   454.6965168        VDW=     0.0000000   eefxpot=   -19.9843763 |
|      hbond=     5.6976684        noe=   728.8929892       tDB=    12.6888419 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057703 --*
| E(kin)+E(poten)=      3526.225 E(kin)=      2115.799 temperature=   3081.674 |
|   E(poten)=  1410.4263913       grad=    14.5680461      ANGL=    42.0596423 |
|       BOND=     2.5230042       CDIH=   168.3325444      HBDA=     4.4497098 |
|       IMPR=   458.4784979        VDW=     0.0000000   eefxpot=   -20.1505982 |
|      hbond=     5.6976684        noe=   736.0278383       tDB=    13.0080841 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40539 ---- delta_t= 0.0063231 --*
| E(kin)+E(poten)=      3420.856 E(kin)=      2111.191 temperature=   3074.963 |
|   E(poten)=  1309.6645970       grad=    14.0054118      ANGL=    53.0183562 |
|       BOND=     7.8778291       CDIH=   177.3923494      HBDA=     0.0000000 |
|       IMPR=   431.8528459        VDW=     0.0000000   eefxpot=   -77.5067733 |
|      hbond=     4.8890191        noe=   699.1736215       tDB=    12.9673491 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063231 --*
| E(kin)+E(poten)=      3431.148 E(kin)=      2111.191 temperature=   3074.963 |
|   E(poten)=  1319.9572320       grad=    14.0486885      ANGL=    53.1933986 |
|       BOND=     7.8778291       CDIH=   177.3923494      HBDA=     0.0000000 |
|       IMPR=   435.4446014        VDW=     0.0000000   eefxpot=   -78.1514035 |
|      hbond=     4.8890191        noe=   706.0178386       tDB=    13.2935992 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=    0.4031 ---- delta_t= 0.0063652 --*
| E(kin)+E(poten)=      3465.920 E(kin)=      2099.081 temperature=   3057.325 |
|   E(poten)=  1366.8394280       grad=    13.2185632      ANGL=    44.6853771 |
|       BOND=     1.3587915       CDIH=   155.8652446      HBDA=     7.1068557 |
|       IMPR=   414.9033798        VDW=     0.0000000   eefxpot=    12.7859190 |
|      hbond=     9.1132215        noe=   707.6216877       tDB=    13.3989511 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063652 --*
| E(kin)+E(poten)=      3476.889 E(kin)=      2099.081 temperature=   3057.325 |
|   E(poten)=  1377.8075863       grad=    13.2658630      ANGL=    44.8328986 |
|       BOND=     1.3587915       CDIH=   155.8652446      HBDA=     7.1068557 |
|       IMPR=   418.3540309        VDW=     0.0000000   eefxpot=    12.8922564 |
|      hbond=     9.1132215        noe=   714.5482266       tDB=    13.7360605 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=    0.4046 ---- delta_t= 0.0062493 --*
| E(kin)+E(poten)=      3458.060 E(kin)=      2099.301 temperature=   3057.646 |
|   E(poten)=  1358.7586133       grad=    12.4290525      ANGL=    32.8409168 |
|       BOND=     1.6723756       CDIH=   117.4986906      HBDA=     5.3637738 |
|       IMPR=   405.3729772        VDW=     0.0000000   eefxpot=    20.8350835 |
|      hbond=    18.6557321        noe=   742.8573063       tDB=    13.6617576 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062493 --*
| E(kin)+E(poten)=      3469.329 E(kin)=      2099.301 temperature=   3057.646 |
|   E(poten)=  1370.0273491       grad=    12.4817397      ANGL=    32.9493424 |
|       BOND=     1.6723756       CDIH=   117.4986906      HBDA=     5.3637738 |
|       IMPR=   408.7446056        VDW=     0.0000000   eefxpot=    21.0083762 |
|      hbond=    18.6557321        noe=   750.1289762       tDB=    14.0054767 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40403 ---- delta_t= 0.0058354 --*
| E(kin)+E(poten)=      3503.085 E(kin)=      2084.721 temperature=   3036.410 |
|   E(poten)=  1418.3633311       grad=    13.2219855      ANGL=    40.0419342 |
|       BOND=     6.8427154       CDIH=   136.4491788      HBDA=     1.5841784 |
|       IMPR=   476.3940191        VDW=     0.0000000   eefxpot=   -57.1910003 |
|      hbond=    11.5753050        noe=   788.6428832       tDB=    14.0241176 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058354 --*
| E(kin)+E(poten)=      3514.776 E(kin)=      2084.721 temperature=   3036.410 |
|   E(poten)=  1430.0546336       grad=    13.2732396      ANGL=    40.1741319 |
|       BOND=     6.8427154       CDIH=   136.4491788      HBDA=     1.5841784 |
|       IMPR=   480.3560114        VDW=     0.0000000   eefxpot=   -57.6666366 |
|      hbond=    11.5753050        noe=   796.3627925       tDB=    14.3769569 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40102 ---- delta_t= 0.0068349 --*
| E(kin)+E(poten)=      3335.785 E(kin)=      2040.052 temperature=   2971.349 |
|   E(poten)=  1295.7330010       grad=    12.9903759      ANGL=    44.4811194 |
|       BOND=     7.9384360       CDIH=   124.4399168      HBDA=     3.0596644 |
|       IMPR=   403.2353874        VDW=     0.0000000   eefxpot=   -47.0811571 |
|      hbond=     0.7063531        noe=   744.5406354       tDB=    14.4126457 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068349 --*
| E(kin)+E(poten)=      3346.546 E(kin)=      2040.052 temperature=   2971.349 |
|   E(poten)=  1306.4931128       grad=    13.0434257      ANGL=    44.6279690 |
|       BOND=     7.9384360       CDIH=   124.4399168      HBDA=     3.0596644 |
|       IMPR=   406.5893110        VDW=     0.0000000   eefxpot=   -47.4727561 |
|      hbond=     0.7063531        noe=   751.8289631       tDB=    14.7752556 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40352 ---- delta_t= 0.0057648 --*
| E(kin)+E(poten)=      3300.587 E(kin)=      2075.467 temperature=   3022.931 |
|   E(poten)=  1225.1200906       grad=    11.6949079      ANGL=    46.1945596 |
|       BOND=     5.6243339       CDIH=    87.7684621      HBDA=     0.0000000 |
|       IMPR=   394.1339031        VDW=     0.0000000   eefxpot=   -39.9442194 |
|      hbond=     3.6216860        noe=   712.9244881       tDB=    14.7968772 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057648 --*
| E(kin)+E(poten)=      3311.036 E(kin)=      2075.467 temperature=   3022.931 |
|   E(poten)=  1235.5692660       grad=    11.7500702      ANGL=    46.3470702 |
|       BOND=     5.6243339       CDIH=    87.7684621      HBDA=     0.0000000 |
|       IMPR=   397.4119663        VDW=     0.0000000   eefxpot=   -40.2764407 |
|      hbond=     3.6216860        noe=   719.9030298       tDB=    15.1691584 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40472 ---- delta_t= 0.0062518 --*
| E(kin)+E(poten)=      3336.316 E(kin)=      2042.070 temperature=   2974.288 |
|   E(poten)=  1294.2463517       grad=    12.9432512      ANGL=    46.0506060 |
|       BOND=     5.1898259       CDIH=   134.6561792      HBDA=     4.7679602 |
|       IMPR=   393.1223667        VDW=     0.0000000   eefxpot=   -45.2477837 |
|      hbond=     1.2911357        noe=   739.2418882       tDB=    15.1741735 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062518 --*
| E(kin)+E(poten)=      3346.980 E(kin)=      2042.070 temperature=   2974.288 |
|   E(poten)=  1304.9098001       grad=    12.9895418      ANGL=    46.2026339 |
|       BOND=     5.1898259       CDIH=   134.6561792      HBDA=     4.7679602 |
|       IMPR=   396.3919201        VDW=     0.0000000   eefxpot=   -45.6241043 |
|      hbond=     1.2911357        noe=   746.4783036       tDB=    15.5559459 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40619 ---- delta_t= 0.0064615 --*
| E(kin)+E(poten)=      3362.947 E(kin)=      2049.452 temperature=   2985.040 |
|   E(poten)=  1313.4941604       grad=    13.1641197      ANGL=    48.2493508 |
|       BOND=     3.5431032       CDIH=   139.5185352      HBDA=     4.9267061 |
|       IMPR=   401.6248906        VDW=     0.0000000   eefxpot=   -23.0729096 |
|      hbond=    19.7071380        noe=   703.4516877       tDB=    15.5456584 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064615 --*
| E(kin)+E(poten)=      3373.531 E(kin)=      2049.452 temperature=   2985.040 |
|   E(poten)=  1324.0788070       grad=    13.2166701      ANGL=    48.4086490 |
|       BOND=     3.5431032       CDIH=   139.5185352      HBDA=     4.9267061 |
|       IMPR=   404.9651185        VDW=     0.0000000   eefxpot=   -23.2648020 |
|      hbond=    19.7071380        noe=   710.3375833       tDB=    15.9367757 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40173 ---- delta_t= 0.0066371 --*
| E(kin)+E(poten)=      3236.968 E(kin)=      2034.561 temperature=   2963.351 |
|   E(poten)=  1202.4065969       grad=    12.8516550      ANGL=    40.3223306 |
|       BOND=     2.1077350       CDIH=   136.6262878      HBDA=     1.1271831 |
|       IMPR=   373.5726116        VDW=     0.0000000   eefxpot=   -68.2699440 |
|      hbond=    14.7120338        noe=   686.3352361       tDB=    15.8731230 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066371 --*
| E(kin)+E(poten)=      3246.758 E(kin)=      2034.561 temperature=   2963.351 |
|   E(poten)=  1212.1966645       grad=    12.9004265      ANGL=    40.4554478 |
|       BOND=     2.1077350       CDIH=   136.6262878      HBDA=     1.1271831 |
|       IMPR=   376.6798102        VDW=     0.0000000   eefxpot=   -68.8377808 |
|      hbond=    14.7120338        noe=   693.0534677       tDB=    16.2724799 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=    0.4036 ---- delta_t= 0.0055794 --*
| E(kin)+E(poten)=      3282.502 E(kin)=      2033.171 temperature=   2961.326 |
|   E(poten)=  1249.3308517       grad=    12.9329153      ANGL=    46.2598239 |
|       BOND=     7.6475995       CDIH=   142.6931498      HBDA=     0.0000000 |
|       IMPR=   355.7225754        VDW=     0.0000000   eefxpot=   -41.5418967 |
|      hbond=    14.3333664        noe=   707.9781587       tDB=    16.2380746 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055794 --*
| E(kin)+E(poten)=      3292.606 E(kin)=      2033.171 temperature=   2961.326 |
|   E(poten)=  1259.4353913       grad=    12.9796727      ANGL=    46.4125504 |
|       BOND=     7.6475995       CDIH=   142.6931498      HBDA=     0.0000000 |
|       IMPR=   358.6811136        VDW=     0.0000000   eefxpot=   -41.8873999 |
|      hbond=    14.3333664        noe=   714.9083985       tDB=    16.6466129 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40112 ---- delta_t= 0.0052554 --*
| E(kin)+E(poten)=      3287.693 E(kin)=      2014.750 temperature=   2934.496 |
|   E(poten)=  1272.9431291       grad=    13.4815090      ANGL=    39.8926716 |
|       BOND=     2.4403345       CDIH=   148.9691352      HBDA=     3.4413317 |
|       IMPR=   383.8506324        VDW=     0.0000000   eefxpot=   -54.8463786 |
|      hbond=     9.0269790        noe=   723.5193568       tDB=    16.6490666 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052554 --*
| E(kin)+E(poten)=      3298.062 E(kin)=      2014.750 temperature=   2934.496 |
|   E(poten)=  1283.3124568       grad=    13.5259573      ANGL=    40.0243735 |
|       BOND=     2.4403345       CDIH=   148.9691352      HBDA=     3.4413317 |
|       IMPR=   387.0429557        VDW=     0.0000000   eefxpot=   -55.3025127 |
|      hbond=     9.0269790        noe=   730.6019144       tDB=    17.0679456 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=   0.40109 ---- delta_t= 0.0060013 --*
| E(kin)+E(poten)=      3251.332 E(kin)=      1998.629 temperature=   2911.016 |
|   E(poten)=  1252.7023978       grad=    12.9775598      ANGL=    44.8339648 |
|       BOND=     5.2949262       CDIH=   119.4711132      HBDA=     2.0754132 |
|       IMPR=   423.0379978        VDW=     0.0000000   eefxpot=  -130.2234157 |
|      hbond=     3.6098326        noe=   767.3702770       tDB=    17.2322886 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060013 --*
| E(kin)+E(poten)=      3261.860 E(kin)=      1998.629 temperature=   2911.016 |
|   E(poten)=  1263.2310530       grad=    13.0274388      ANGL=    44.9819841 |
|       BOND=     5.2949262       CDIH=   119.4711132      HBDA=     2.0754132 |
|       IMPR=   426.5566865        VDW=     0.0000000   eefxpot=  -131.3065706 |
|      hbond=     3.6098326        noe=   774.8818264       tDB=    17.6658413 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40483 ---- delta_t= 0.0055035 --*
| E(kin)+E(poten)=      3320.924 E(kin)=      1992.153 temperature=   2901.583 |
|   E(poten)=  1328.7714136       grad=    13.8953274      ANGL=    46.1065090 |
|       BOND=    21.1173569       CDIH=   136.3233283      HBDA=     0.1898309 |
|       IMPR=   442.8743738        VDW=     0.0000000   eefxpot=  -110.2400176 |
|      hbond=     6.9125484        noe=   767.8953004       tDB=    17.5921836 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055035 --*
| E(kin)+E(poten)=      3331.802 E(kin)=      1992.153 temperature=   2901.583 |
|   E(poten)=  1339.6493966       grad=    13.9457222      ANGL=    46.2587321 |
|       BOND=    21.1173569       CDIH=   136.3233283      HBDA=     0.1898309 |
|       IMPR=   446.5576744        VDW=     0.0000000   eefxpot=  -111.1568626 |
|      hbond=     6.9125484        noe=   775.4119953       tDB=    18.0347928 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40344 ---- delta_t= 0.0064311 --*
| E(kin)+E(poten)=      3368.723 E(kin)=      1990.833 temperature=   2899.661 |
|   E(poten)=  1377.8894371       grad=    12.8409688      ANGL=    34.7158389 |
|       BOND=     3.8399918       CDIH=   129.5342949      HBDA=     0.3549266 |
|       IMPR=   412.3809066        VDW=     0.0000000   eefxpot=   -34.9734959 |
|      hbond=     8.1131597        noe=   805.9987446       tDB=    17.9250700 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064311 --*
| E(kin)+E(poten)=      3380.317 E(kin)=      1990.833 temperature=   2899.661 |
|   E(poten)=  1389.4835327       grad=    12.8916023      ANGL=    34.8304484 |
|       BOND=     3.8399918       CDIH=   129.5342949      HBDA=     0.3549266 |
|       IMPR=   415.8105744        VDW=     0.0000000   eefxpot=   -35.2643616 |
|      hbond=     8.1131597        noe=   813.8884450       tDB=    18.3760535 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40247 ---- delta_t= 0.0053185 --*
| E(kin)+E(poten)=      3381.268 E(kin)=      1966.202 temperature=   2863.786 |
|   E(poten)=  1415.0658550       grad=    15.4720252      ANGL=    68.8918973 |
|       BOND=     5.0084580       CDIH=   187.0941988      HBDA=     2.7284659 |
|       IMPR=   471.0598344        VDW=     0.0000000   eefxpot=  -145.5357400 |
|      hbond=     1.3236534        noe=   806.0159432       tDB=    18.4791441 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053185 --*
| E(kin)+E(poten)=      3392.558 E(kin)=      1966.202 temperature=   2863.786 |
|   E(poten)=  1426.3558946       grad=    15.5264837      ANGL=    69.1193334 |
|       BOND=     5.0084580       CDIH=   187.0941988      HBDA=     2.7284659 |
|       IMPR=   474.9778539        VDW=     0.0000000   eefxpot=  -146.7462272 |
|      hbond=     1.3236534        noe=   813.9060925       tDB=    18.9440659 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40112 ---- delta_t= 0.0058138 --*
| E(kin)+E(poten)=      3208.720 E(kin)=      1976.848 temperature=   2879.291 |
|   E(poten)=  1231.8721224       grad=    14.4542984      ANGL=    54.6461248 |
|       BOND=     5.9463895       CDIH=   145.3264579      HBDA=     0.2343273 |
|       IMPR=   378.1717766        VDW=     0.0000000   eefxpot=   -93.0269151 |
|      hbond=     9.9389920        noe=   711.6318838       tDB=    19.0030856 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058138 --*
| E(kin)+E(poten)=      3218.716 E(kin)=      1976.848 temperature=   2879.291 |
|   E(poten)=  1241.8679718       grad=    14.5113239      ANGL=    54.8265395 |
|       BOND=     5.9463895       CDIH=   145.3264579      HBDA=     0.2343273 |
|       IMPR=   381.3170013        VDW=     0.0000000   eefxpot=   -93.8006126 |
|      hbond=     9.9389920        noe=   718.5976864       tDB=    19.4811905 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40207 ---- delta_t= 0.0065927 --*
| E(kin)+E(poten)=      3219.403 E(kin)=      1974.531 temperature=   2875.917 |
|   E(poten)=  1244.8720670       grad=    13.9486329      ANGL=    37.7995718 |
|       BOND=    12.8975533       CDIH=   150.8862636      HBDA=     0.0549164 |
|       IMPR=   404.2687825        VDW=     0.0000000   eefxpot=   -26.7444598 |
|      hbond=     7.0553709        noe=   639.3229886       tDB=    19.3310797 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065927 --*
| E(kin)+E(poten)=      3229.413 E(kin)=      1974.531 temperature=   2875.917 |
|   E(poten)=  1254.8813648       grad=    13.9985675      ANGL=    37.9243641 |
|       BOND=    12.8975533       CDIH=   150.8862636      HBDA=     0.0549164 |
|       IMPR=   407.6311440        VDW=     0.0000000   eefxpot=   -26.9668973 |
|      hbond=     7.0553709        noe=   645.5812139       tDB=    19.8174359 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40539 ---- delta_t= 0.0063169 --*
| E(kin)+E(poten)=      3061.673 E(kin)=      1918.720 temperature=   2794.627 |
|   E(poten)=  1142.9530796       grad=    14.4272016      ANGL=    62.4633815 |
|       BOND=     4.6214273       CDIH=   182.8275487      HBDA=     0.4751946 |
|       IMPR=   366.5689291        VDW=     0.0000000   eefxpot=  -112.5360920 |
|      hbond=     1.8998340        noe=   616.7593348       tDB=    19.8735216 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063169 --*
| E(kin)+E(poten)=      3070.529 E(kin)=      1918.720 temperature=   2794.627 |
|   E(poten)=  1151.8094087       grad=    14.4744713      ANGL=    62.6696051 |
|       BOND=     4.6214273       CDIH=   182.8275487      HBDA=     0.4751946 |
|       IMPR=   369.6176077        VDW=     0.0000000   eefxpot=  -113.4720315 |
|      hbond=     1.8998340        noe=   622.7966965       tDB=    20.3735264 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40517 ---- delta_t= 0.0068657 --*
| E(kin)+E(poten)=      3145.689 E(kin)=      1985.848 temperature=   2892.401 |
|   E(poten)=  1159.8404597       grad=    14.3057703      ANGL=    40.8469013 |
|       BOND=     1.4076437       CDIH=   167.2535666      HBDA=     0.6521726 |
|       IMPR=   520.1689993        VDW=     0.0000000   eefxpot=  -212.3389912 |
|      hbond=     0.5378640        noe=   621.0455922       tDB=    20.2667111 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068657 --*
| E(kin)+E(poten)=      3154.973 E(kin)=      1985.848 temperature=   2892.401 |
|   E(poten)=  1169.1247940       grad=    14.3615413      ANGL=    40.9817514 |
|       BOND=     1.4076437       CDIH=   167.2535666      HBDA=     0.6521726 |
|       IMPR=   524.4953376        VDW=     0.0000000   eefxpot=  -214.1050525 |
|      hbond=     0.5378640        noe=   627.1249041       tDB=    20.7766064 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=    0.4046 ---- delta_t= 0.0066175 --*
| E(kin)+E(poten)=      3134.506 E(kin)=      1948.093 temperature=   2837.409 |
|   E(poten)=  1186.4128463       grad=    13.7667880      ANGL=    58.5323302 |
|       BOND=     2.7732651       CDIH=   144.1112686      HBDA=     0.4055000 |
|       IMPR=   432.9748675        VDW=     0.0000000   eefxpot=  -107.3729437 |
|      hbond=     1.2406467        noe=   632.7980079       tDB=    20.9499042 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066175 --*
| E(kin)+E(poten)=      3144.128 E(kin)=      1948.093 temperature=   2837.409 |
|   E(poten)=  1196.0355359       grad=    13.8226304      ANGL=    58.7255794 |
|       BOND=     2.7732651       CDIH=   144.1112686      HBDA=     0.4055000 |
|       IMPR=   436.5759137        VDW=     0.0000000   eefxpot=  -108.2659631 |
|      hbond=     1.2406467        noe=   638.9923338       tDB=    21.4769919 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40185 ---- delta_t= 0.0062097 --*
| E(kin)+E(poten)=      3161.327 E(kin)=      1949.730 temperature=   2839.794 |
|   E(poten)=  1211.5968546       grad=    14.2165065      ANGL=    39.9071564 |
|       BOND=    11.2240318       CDIH=   156.8336700      HBDA=     7.1246915 |
|       IMPR=   395.5469354        VDW=     0.0000000   eefxpot=  -108.8697826 |
|      hbond=     3.0784155        noe=   685.4036056       tDB=    21.3481309 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062097 --*
| E(kin)+E(poten)=      3171.090 E(kin)=      1949.730 temperature=   2839.794 |
|   E(poten)=  1221.3593548       grad=    14.2669544      ANGL=    40.0389040 |
|       BOND=    11.2240318       CDIH=   156.8336700      HBDA=     7.1246915 |
|       IMPR=   398.8368978        VDW=     0.0000000   eefxpot=  -109.7753072 |
|      hbond=     3.0784155        noe=   692.1128179       tDB=    21.8852334 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40001 ---- delta_t= 0.0054662 --*
| E(kin)+E(poten)=      3198.924 E(kin)=      1901.559 temperature=   2769.633 |
|   E(poten)=  1297.3649149       grad=    14.3840705      ANGL=    45.1522096 |
|       BOND=     1.9259116       CDIH=   197.7355521      HBDA=     0.0000000 |
|       IMPR=   416.8033207        VDW=     0.0000000   eefxpot=   -68.0671064 |
|      hbond=     5.7735015        noe=   676.0679292       tDB=    21.9735966 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054662 --*
| E(kin)+E(poten)=      3209.144 E(kin)=      1901.559 temperature=   2769.633 |
|   E(poten)=  1307.5851348       grad=    14.4376080      ANGL=    45.3012798 |
|       BOND=     1.9259116       CDIH=   197.7355521      HBDA=     0.0000000 |
|       IMPR=   420.2697947        VDW=     0.0000000   eefxpot=   -68.6332076 |
|      hbond=     5.7735015        noe=   682.6858629       tDB=    22.5264399 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40412 ---- delta_t= 0.0058552 --*
| E(kin)+E(poten)=      3103.946 E(kin)=      1918.061 temperature=   2793.668 |
|   E(poten)=  1185.8852000       grad=    14.1424167      ANGL=    38.0748409 |
|       BOND=     3.2822408       CDIH=   197.3813958      HBDA=     4.0304896 |
|       IMPR=   355.1307792        VDW=     0.0000000   eefxpot=   -89.7534292 |
|      hbond=     3.3433832        noe=   651.8566975       tDB=    22.5388022 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058552 --*
| E(kin)+E(poten)=      3113.227 E(kin)=      1918.061 temperature=   2793.668 |
|   E(poten)=  1195.1660274       grad=    14.1849092      ANGL=    38.2005417 |
|       BOND=     3.2822408       CDIH=   197.3813958      HBDA=     4.0304896 |
|       IMPR=   358.0845581        VDW=     0.0000000   eefxpot=   -90.4999479 |
|      hbond=     3.3433832        noe=   658.2375040       tDB=    23.1058621 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40607 ---- delta_t= 0.0065373 --*
| E(kin)+E(poten)=      3073.407 E(kin)=      1918.173 temperature=   2793.831 |
|   E(poten)=  1155.2341365       grad=    13.2973629      ANGL=    54.9532308 |
|       BOND=     7.2967960       CDIH=   115.3477211      HBDA=     9.1917725 |
|       IMPR=   374.8782554        VDW=     0.0000000   eefxpot=   -99.2415086 |
|      hbond=     8.7841018        noe=   661.2117050       tDB=    22.8120624 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065373 --*
| E(kin)+E(poten)=      3082.928 E(kin)=      1918.173 temperature=   2793.831 |
|   E(poten)=  1164.7545220       grad=    13.3553080      ANGL=    55.1346587 |
|       BOND=     7.2967960       CDIH=   115.3477211      HBDA=     9.1917725 |
|       IMPR=   377.9960690        VDW=     0.0000000   eefxpot=  -100.0668873 |
|      hbond=     8.7841018        noe=   667.6842911       tDB=    23.3859990 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40706 ---- delta_t= 0.0075015 --*
| E(kin)+E(poten)=      3237.561 E(kin)=      1903.936 temperature=   2773.095 |
|   E(poten)=  1333.6247094       grad=    13.7873802      ANGL=    33.2437771 |
|       BOND=     9.8497990       CDIH=   193.0800341      HBDA=     0.1515439 |
|       IMPR=   462.2248451        VDW=     0.0000000   eefxpot=   -97.8205068 |
|      hbond=     7.1843876        noe=   702.2772770       tDB=    23.4335523 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075015 --*
| E(kin)+E(poten)=      3248.165 E(kin)=      1903.936 temperature=   2773.095 |
|   E(poten)=  1344.2291116       grad=    13.8383515      ANGL=    33.3535259 |
|       BOND=     9.8497990       CDIH=   193.0800341      HBDA=     0.1515439 |
|       IMPR=   466.0691576        VDW=     0.0000000   eefxpot=   -98.6340775 |
|      hbond=     7.1843876        noe=   709.1516176       tDB=    24.0231233 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40128 ---- delta_t= 0.0067099 --*
| E(kin)+E(poten)=      3289.238 E(kin)=      1880.675 temperature=   2739.215 |
|   E(poten)=  1408.5626360       grad=    15.6038197      ANGL=    58.3762150 |
|       BOND=    11.0417999       CDIH=   176.8187463      HBDA=     0.0000000 |
|       IMPR=   477.5612667        VDW=     0.0000000   eefxpot=   -51.5064206 |
|      hbond=     1.1244477        noe=   711.0374499       tDB=    24.1091312 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067099 --*
| E(kin)+E(poten)=      3300.541 E(kin)=      1880.675 temperature=   2739.215 |
|   E(poten)=  1419.8656835       grad=    15.6644224      ANGL=    58.5689469 |
|       BOND=    11.0417999       CDIH=   176.8187463      HBDA=     0.0000000 |
|       IMPR=   481.5332011        VDW=     0.0000000   eefxpot=   -51.9348057 |
|      hbond=     1.1244477        noe=   717.9976460       tDB=    24.7157013 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40163 ---- delta_t= 0.0061248 --*
| E(kin)+E(poten)=      3077.086 E(kin)=      1879.885 temperature=   2738.064 |
|   E(poten)=  1197.2010650       grad=    13.4114309      ANGL=    30.3526306 |
|       BOND=     8.0146417       CDIH=   175.0159864      HBDA=     3.5690048 |
|       IMPR=   374.5838583        VDW=     0.0000000   eefxpot=  -124.0513889 |
|      hbond=     6.3838898        noe=   698.5224147       tDB=    24.8100275 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061248 --*
| E(kin)+E(poten)=      3086.732 E(kin)=      1879.885 temperature=   2738.064 |
|   E(poten)=  1206.8469572       grad=    13.4571850      ANGL=    30.4528405 |
|       BOND=     8.0146417       CDIH=   175.0159864      HBDA=     3.5690048 |
|       IMPR=   377.6993842        VDW=     0.0000000   eefxpot=  -125.0831614 |
|      hbond=     6.3838898        noe=   705.3601401       tDB=    25.4342310 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40272 ---- delta_t= 0.0072582 --*
| E(kin)+E(poten)=      3119.490 E(kin)=      1850.596 temperature=   2695.404 |
|   E(poten)=  1268.8945048       grad=    14.7218817      ANGL=    58.6602480 |
|       BOND=    12.5956168       CDIH=   199.2114026      HBDA=     1.8428214 |
|       IMPR=   339.9416398        VDW=     0.0000000   eefxpot=  -129.6466892 |
|      hbond=     6.4825485        noe=   754.1064761       tDB=    25.7004409 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072582 --*
| E(kin)+E(poten)=      3129.461 E(kin)=      1850.596 temperature=   2695.404 |
|   E(poten)=  1278.8655591       grad=    14.7661517      ANGL=    58.8539004 |
|       BOND=    12.5956168       CDIH=   199.2114026      HBDA=     1.8428214 |
|       IMPR=   342.7689031        VDW=     0.0000000   eefxpot=  -130.7249488 |
|      hbond=     6.4825485        noe=   761.4882678       tDB=    26.3470474 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40555 ---- delta_t= 0.0072975 --*
| E(kin)+E(poten)=      3072.107 E(kin)=      1856.200 temperature=   2703.567 |
|   E(poten)=  1215.9071714       grad=    13.6531080      ANGL=    40.7386348 |
|       BOND=     2.3023215       CDIH=   176.8581844      HBDA=     0.3565396 |
|       IMPR=   317.8239413        VDW=     0.0000000   eefxpot=  -100.1470874 |
|      hbond=     6.9450811        noe=   744.8464129       tDB=    26.1831432 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072975 --*
| E(kin)+E(poten)=      3082.002 E(kin)=      1856.200 temperature=   2703.567 |
|   E(poten)=  1225.8021045       grad=    13.7055628      ANGL=    40.8731360 |
|       BOND=     2.3023215       CDIH=   176.8581844      HBDA=     0.3565396 |
|       IMPR=   320.4673298        VDW=     0.0000000   eefxpot=  -100.9800254 |
|      hbond=     6.9450811        noe=   752.1376453       tDB=    26.8418923 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40062 ---- delta_t= 0.0056449 --*
| E(kin)+E(poten)=      3158.964 E(kin)=      1884.285 temperature=   2744.473 |
|   E(poten)=  1274.6782837       grad=    13.1029253      ANGL=    47.9946584 |
|       BOND=     7.7017744       CDIH=   125.9673607      HBDA=     4.5020842 |
|       IMPR=   397.4838093        VDW=     0.0000000   eefxpot=  -110.1931608 |
|      hbond=    10.4048703        noe=   763.8414315       tDB=    26.9754556 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056449 --*
| E(kin)+E(poten)=      3169.667 E(kin)=      1884.285 temperature=   2744.473 |
|   E(poten)=  1285.3817302       grad=    13.1595713      ANGL=    48.1531094 |
|       BOND=     7.7017744       CDIH=   125.9673607      HBDA=     4.5020842 |
|       IMPR=   400.7896085        VDW=     0.0000000   eefxpot=  -111.1096169 |
|      hbond=    10.4048703        noe=   771.3183964       tDB=    27.6541432 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40371 ---- delta_t= 0.0050331 --*
| E(kin)+E(poten)=      3070.174 E(kin)=      1809.122 temperature=   2634.998 |
|   E(poten)=  1261.0521158       grad=    14.6846084      ANGL=    55.5026653 |
|       BOND=     1.7773449       CDIH=   190.7246656      HBDA=     0.1194946 |
|       IMPR=   395.3781416        VDW=     0.0000000   eefxpot=  -127.1991911 |
|      hbond=     3.3196834        noe=   713.8690086       tDB=    27.5603029 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050331 --*
| E(kin)+E(poten)=      3080.269 E(kin)=      1809.122 temperature=   2634.998 |
|   E(poten)=  1271.1471351       grad=    14.7368494      ANGL=    55.6859052 |
|       BOND=     1.7773449       CDIH=   190.7246656      HBDA=     0.1194946 |
|       IMPR=   398.6665380        VDW=     0.0000000   eefxpot=  -128.2571185 |
|      hbond=     3.3196834        noe=   720.8569137       tDB=    28.2537082 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40324 ---- delta_t= 0.0059779 --*
| E(kin)+E(poten)=      3053.739 E(kin)=      1858.201 temperature=   2706.482 |
|   E(poten)=  1195.5378661       grad=    13.1658571      ANGL=    27.9769055 |
|       BOND=     2.2656422       CDIH=   156.6202698      HBDA=     0.3416606 |
|       IMPR=   387.0761809        VDW=     0.0000000   eefxpot=  -121.1089065 |
|      hbond=     3.9353185        noe=   710.3018188       tDB=    28.1289763 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059779 --*
| E(kin)+E(poten)=      3063.705 E(kin)=      1858.201 temperature=   2706.482 |
|   E(poten)=  1205.5030687       grad=    13.2184182      ANGL=    28.0692701 |
|       BOND=     2.2656422       CDIH=   156.6202698      HBDA=     0.3416606 |
|       IMPR=   390.2956388        VDW=     0.0000000   eefxpot=  -122.1162147 |
|      hbond=     3.9353185        noe=   717.2548110       tDB=    28.8366724 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40457 ---- delta_t= 0.0060386 --*
| E(kin)+E(poten)=      3008.884 E(kin)=      1839.385 temperature=   2679.075 |
|   E(poten)=  1169.4995999       grad=    13.6687711      ANGL=    53.4303239 |
|       BOND=     4.8239445       CDIH=   164.9053196      HBDA=     0.8134731 |
|       IMPR=   360.4917488        VDW=     0.0000000   eefxpot=  -110.8752984 |
|      hbond=    26.2182706        noe=   640.6061212       tDB=    29.0856966 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060386 --*
| E(kin)+E(poten)=      3018.139 E(kin)=      1839.385 temperature=   2679.075 |
|   E(poten)=  1178.7546931       grad=    13.7220163      ANGL=    53.6067199 |
|       BOND=     4.8239445       CDIH=   164.9053196      HBDA=     0.8134731 |
|       IMPR=   363.4899897        VDW=     0.0000000   eefxpot=  -111.7974578 |
|      hbond=    26.2182706        noe=   646.8769597       tDB=    29.8174739 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=    0.4013 ---- delta_t= 0.0052904 --*
| E(kin)+E(poten)=      3061.247 E(kin)=      1797.141 temperature=   2617.547 |
|   E(poten)=  1264.1056818       grad=    15.4606384      ANGL=    52.1246643 |
|       BOND=    19.8801784       CDIH=   174.2699418      HBDA=     3.2978570 |
|       IMPR=   447.4694403        VDW=     0.0000000   eefxpot=  -101.7698975 |
|      hbond=     5.3685980        noe=   633.8784971       tDB=    29.5864025 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052904 --*
| E(kin)+E(poten)=      3071.243 E(kin)=      1797.141 temperature=   2617.547 |
|   E(poten)=  1274.1020693       grad=    15.5196642      ANGL=    52.2967563 |
|       BOND=    19.8801784       CDIH=   174.2699418      HBDA=     3.2978570 |
|       IMPR=   451.1909574        VDW=     0.0000000   eefxpot=  -102.6162981 |
|      hbond=     5.3685980        noe=   640.0833025       tDB=    30.3307761 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40252 ---- delta_t= 0.0064334 --*
| E(kin)+E(poten)=      2988.995 E(kin)=      1817.284 temperature=   2646.886 |
|   E(poten)=  1171.7107716       grad=    14.5449243      ANGL=    29.9208384 |
|       BOND=    17.1019813       CDIH=   152.7955008      HBDA=     0.7216833 |
|       IMPR=   396.0495701        VDW=     0.0000000   eefxpot=   -97.0938949 |
|      hbond=     3.4507690        noe=   638.5786816       tDB=    30.1856421 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064334 --*
| E(kin)+E(poten)=      2998.591 E(kin)=      1817.284 temperature=   2646.886 |
|   E(poten)=  1181.3064824       grad=    14.6011762      ANGL=    30.0196201 |
|       BOND=    17.1019813       CDIH=   152.7955008      HBDA=     0.7216833 |
|       IMPR=   399.3435536        VDW=     0.0000000   eefxpot=   -97.9014344 |
|      hbond=     3.4507690        noe=   644.8297130       tDB=    30.9450958 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40643 ---- delta_t= 0.0079465 --*
| E(kin)+E(poten)=      3033.456 E(kin)=      1805.741 temperature=   2630.073 |
|   E(poten)=  1227.7153310       grad=    13.7595312      ANGL=    63.5624871 |
|       BOND=     6.6975184       CDIH=   155.2180035      HBDA=     4.6955025 |
|       IMPR=   376.2707804        VDW=     0.0000000   eefxpot=   -83.4753558 |
|      hbond=    37.3645514        noe=   636.1911968       tDB=    31.1906468 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0079465 --*
| E(kin)+E(poten)=      3043.113 E(kin)=      1805.741 temperature=   2630.073 |
|   E(poten)=  1237.3726415       grad=    13.8200475      ANGL=    63.7723253 |
|       BOND=     6.6975184       CDIH=   155.2180035      HBDA=     4.6955025 |
|       IMPR=   379.4003665        VDW=     0.0000000   eefxpot=   -84.1696519 |
|      hbond=    37.3645514        noe=   642.4186435       tDB=    31.9753823 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40466 ---- delta_t= 0.0070099 --*
| E(kin)+E(poten)=      3049.816 E(kin)=      1757.828 temperature=   2560.288 |
|   E(poten)=  1291.9874249       grad=    14.6481680      ANGL=    42.5726942 |
|       BOND=     1.4074397       CDIH=   180.9655841      HBDA=     0.3855403 |
|       IMPR=   441.6026560        VDW=     0.0000000   eefxpot=  -104.7355899 |
|      hbond=    10.3039043        noe=   687.4594971       tDB=    32.0256990 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070099 --*
| E(kin)+E(poten)=      3060.293 E(kin)=      1757.828 temperature=   2560.288 |
|   E(poten)=  1302.4649500       grad=    14.7090319      ANGL=    42.7132483 |
|       BOND=     1.4074397       CDIH=   180.9655841      HBDA=     0.3855403 |
|       IMPR=   445.2755021        VDW=     0.0000000   eefxpot=  -105.6066845 |
|      hbond=    10.3039043        noe=   694.1889668       tDB=    32.8314489 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40411 ---- delta_t= 0.0066109 --*
| E(kin)+E(poten)=      3015.129 E(kin)=      1790.664 temperature=   2608.113 |
|   E(poten)=  1224.4650526       grad=    14.0301658      ANGL=    43.3584510 |
|       BOND=     7.6626872       CDIH=   121.3997262      HBDA=     3.3737771 |
|       IMPR=   431.6007582        VDW=     0.0000000   eefxpot=  -118.5524474 |
|      hbond=     9.8026373        noe=   693.1279645       tDB=    32.6914986 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066109 --*
| E(kin)+E(poten)=      3025.483 E(kin)=      1790.664 temperature=   2608.113 |
|   E(poten)=  1234.8190655       grad=    14.0979785      ANGL=    43.5015984 |
|       BOND=     7.6626872       CDIH=   121.3997262      HBDA=     3.3737771 |
|       IMPR=   435.1902873        VDW=     0.0000000   eefxpot=  -119.5384222 |
|      hbond=     9.8026373        noe=   699.9128008       tDB=    33.5139735 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40358 ---- delta_t= 0.0065069 --*
| E(kin)+E(poten)=      3013.437 E(kin)=      1778.719 temperature=   2590.715 |
|   E(poten)=  1234.7187234       grad=    14.8372972      ANGL=    49.1550578 |
|       BOND=     2.2247405       CDIH=   184.6494928      HBDA=     0.0000000 |
|       IMPR=   443.7712031        VDW=     0.0000000   eefxpot=  -127.6106432 |
|      hbond=     6.2781774        noe=   642.7787320       tDB=    33.4719631 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065069 --*
| E(kin)+E(poten)=      3023.363 E(kin)=      1778.719 temperature=   2590.715 |
|   E(poten)=  1244.6447386       grad=    14.9045854      ANGL=    49.3173400 |
|       BOND=     2.2247405       CDIH=   184.6494928      HBDA=     0.0000000 |
|       IMPR=   447.4620541        VDW=     0.0000000   eefxpot=  -128.6719826 |
|      hbond=     6.2781774        noe=   649.0708022       tDB=    34.3141143 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=    0.4015 ---- delta_t= 0.0079495 --*
| E(kin)+E(poten)=      2917.738 E(kin)=      1801.248 temperature=   2623.529 |
|   E(poten)=  1116.4899971       grad=    14.2872668      ANGL=    46.4485423 |
|       BOND=     2.6174116       CDIH=   157.7554456      HBDA=     0.2430938 |
|       IMPR=   402.2915089        VDW=     0.0000000   eefxpot=  -137.8255682 |
|      hbond=     6.5824384        noe=   604.0952914       tDB=    34.2818333 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0079495 --*
| E(kin)+E(poten)=      2926.867 E(kin)=      1801.248 temperature=   2623.529 |
|   E(poten)=  1125.6188394       grad=    14.3469350      ANGL=    46.6018849 |
|       BOND=     2.6174116       CDIH=   157.7554456      HBDA=     0.2430938 |
|       IMPR=   405.6374542        VDW=     0.0000000   eefxpot=  -138.9718932 |
|      hbond=     6.5824384        noe=   610.0086607       tDB=    35.1443434 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40454 ---- delta_t= 0.0072093 --*
| E(kin)+E(poten)=      2947.535 E(kin)=      1785.920 temperature=   2601.203 |
|   E(poten)=  1161.6158986       grad=    13.8043707      ANGL=    36.8039296 |
|       BOND=     4.6767834       CDIH=   151.6421300      HBDA=     0.9396884 |
|       IMPR=   431.9090495        VDW=     0.0000000   eefxpot=  -165.9831002 |
|      hbond=     3.5458717        noe=   663.2936760       tDB=    34.7878701 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072093 --*
| E(kin)+E(poten)=      2957.237 E(kin)=      1785.920 temperature=   2601.203 |
|   E(poten)=  1171.3171570       grad=    13.8646415      ANGL=    36.9254418 |
|       BOND=     4.6767834       CDIH=   151.6421300      HBDA=     0.9396884 |
|       IMPR=   435.5011711        VDW=     0.0000000   eefxpot=  -167.3635563 |
|      hbond=     3.5458717        noe=   669.7865189       tDB=    35.6631080 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40138 ---- delta_t=  0.007078 --*
| E(kin)+E(poten)=      2909.888 E(kin)=      1710.330 temperature=   2491.106 |
|   E(poten)=  1199.5573628       grad=    16.3400844      ANGL=    51.1424621 |
|       BOND=    31.0428752       CDIH=   184.5909002      HBDA=     0.1406916 |
|       IMPR=   380.7502631        VDW=     0.0000000   eefxpot=  -121.0838246 |
|      hbond=     0.0721310        noe=   636.5773599       tDB=    36.3245041 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007078 --*
| E(kin)+E(poten)=      2919.361 E(kin)=      1710.330 temperature=   2491.106 |
|   E(poten)=  1209.0312186       grad=    16.3975062      ANGL=    51.3113063 |
|       BOND=    31.0428752       CDIH=   184.5909002      HBDA=     0.1406916 |
|       IMPR=   383.9171613        VDW=     0.0000000   eefxpot=  -122.0909418 |
|      hbond=     0.0721310        noe=   642.8086968       tDB=    37.2383979 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40487 ---- delta_t= 0.0062956 --*
| E(kin)+E(poten)=      2974.618 E(kin)=      1756.385 temperature=   2558.185 |
|   E(poten)=  1218.2330381       grad=    15.7797624      ANGL=    38.8856707 |
|       BOND=     8.2454275       CDIH=   253.2990131      HBDA=     4.0785902 |
|       IMPR=   409.6955689        VDW=     0.0000000   eefxpot=  -229.9992739 |
|      hbond=     3.5635217        noe=   693.5549117       tDB=    36.9096083 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062956 --*
| E(kin)+E(poten)=      2983.958 E(kin)=      1756.385 temperature=   2558.185 |
|   E(poten)=  1227.5735373       grad=    15.8261547      ANGL=    39.0140496 |
|       BOND=     8.2454275       CDIH=   253.2990131      HBDA=     4.0785902 |
|       IMPR=   413.1030409        VDW=     0.0000000   eefxpot=  -231.9121970 |
|      hbond=     3.5635217        noe=   700.3438600       tDB=    37.8382312 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40172 ---- delta_t= 0.0052846 --*
| E(kin)+E(poten)=      2899.024 E(kin)=      1719.243 temperature=   2504.088 |
|   E(poten)=  1179.7814652       grad=    14.8749080      ANGL=    48.6461099 |
|       BOND=     3.4782112       CDIH=   182.2945113      HBDA=     2.2265256 |
|       IMPR=   359.6833341        VDW=     0.0000000   eefxpot=  -183.2260777 |
|      hbond=     1.8090231        noe=   727.1152891       tDB=    37.7545386 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052846 --*
| E(kin)+E(poten)=      2908.720 E(kin)=      1719.243 temperature=   2504.088 |
|   E(poten)=  1189.4771563       grad=    14.9286583      ANGL=    48.8067106 |
|       BOND=     3.4782112       CDIH=   182.2945113      HBDA=     2.2265256 |
|       IMPR=   362.6746816        VDW=     0.0000000   eefxpot=  -184.7498983 |
|      hbond=     1.8090231        noe=   734.2329651       tDB=    38.7044260 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40114 ---- delta_t= 0.0072097 --*
| E(kin)+E(poten)=      2907.640 E(kin)=      1733.321 temperature=   2524.594 |
|   E(poten)=  1174.3184296       grad=    15.0789150      ANGL=    39.6930155 |
|       BOND=     6.9693884       CDIH=   163.9589110      HBDA=     0.1982650 |
|       IMPR=   389.6684642        VDW=     0.0000000   eefxpot=  -194.7104688 |
|      hbond=     4.7771568        noe=   725.3276159       tDB=    38.4360815 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072097 --*
| E(kin)+E(poten)=      2917.460 E(kin)=      1733.321 temperature=   2524.594 |
|   E(poten)=  1184.1380462       grad=    15.1389439      ANGL=    39.8240555 |
|       BOND=     6.9693884       CDIH=   163.9589110      HBDA=     0.1982650 |
|       IMPR=   392.9093955        VDW=     0.0000000   eefxpot=  -196.3299050 |
|      hbond=     4.7771568        noe=   732.4276723       tDB=    39.4031067 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4003 ---- delta_t= 0.0072025 --*
| E(kin)+E(poten)=      2958.071 E(kin)=      1711.118 temperature=   2492.254 |
|   E(poten)=  1246.9534945       grad=    14.3192982      ANGL=    39.3308216 |
|       BOND=     1.5864683       CDIH=   161.9273526      HBDA=     1.2564447 |
|       IMPR=   424.9038426        VDW=     0.0000000   eefxpot=  -150.1675637 |
|      hbond=     4.2131130        noe=   724.4298854       tDB=    39.4731300 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072025 --*
| E(kin)+E(poten)=      2968.571 E(kin)=      1711.118 temperature=   2492.254 |
|   E(poten)=  1257.4527818       grad=    14.3875282      ANGL=    39.4606767 |
|       BOND=     1.5864683       CDIH=   161.9273526      HBDA=     1.2564447 |
|       IMPR=   428.4378137        VDW=     0.0000000   eefxpot=  -151.4165236 |
|      hbond=     4.2131130        noe=   731.5212020       tDB=    40.4662343 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40412 ---- delta_t= 0.0065051 --*
| E(kin)+E(poten)=      2873.366 E(kin)=      1700.251 temperature=   2476.427 |
|   E(poten)=  1173.1144424       grad=    15.3438092      ANGL=    50.7480519 |
|       BOND=     1.9564279       CDIH=   146.1681962      HBDA=     9.0617693 |
|       IMPR=   393.0615660        VDW=     0.0000000   eefxpot=  -164.8376881 |
|      hbond=     4.6270678        noe=   691.7871132       tDB=    40.5419382 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065051 --*
| E(kin)+E(poten)=      2883.223 E(kin)=      1700.251 temperature=   2476.427 |
|   E(poten)=  1182.9717965       grad=    15.4136374      ANGL=    50.9155852 |
|       BOND=     1.9564279       CDIH=   146.1681962      HBDA=     9.0617693 |
|       IMPR=   396.3306636        VDW=     0.0000000   eefxpot=  -166.2086451 |
|      hbond=     4.6270678        noe=   698.5587749       tDB=    41.5619566 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40545 ---- delta_t= 0.0066907 --*
| E(kin)+E(poten)=      2876.186 E(kin)=      1714.913 temperature=   2497.782 |
|   E(poten)=  1161.2726756       grad=    15.5359005      ANGL=    36.6977613 |
|       BOND=     3.9820604       CDIH=   203.4489027      HBDA=     1.2891839 |
|       IMPR=   418.9622248        VDW=     0.0000000   eefxpot=  -152.5642009 |
|      hbond=     5.0361245        noe=   603.0459938       tDB=    41.3746252 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066907 --*
| E(kin)+E(poten)=      2885.467 E(kin)=      1714.913 temperature=   2497.782 |
|   E(poten)=  1170.5536828       grad=    15.5950803      ANGL=    36.8189182 |
|       BOND=     3.9820604       CDIH=   203.4489027      HBDA=     1.2891839 |
|       IMPR=   422.4468870        VDW=     0.0000000   eefxpot=  -153.8331332 |
|      hbond=     5.0361245        noe=   608.9491569       tDB=    42.4155826 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40285 ---- delta_t= 0.0064673 --*
| E(kin)+E(poten)=      2894.323 E(kin)=      1685.775 temperature=   2455.341 |
|   E(poten)=  1208.5477911       grad=    15.0731249      ANGL=    51.9815993 |
|       BOND=     8.7822669       CDIH=   169.8745679      HBDA=     0.0000000 |
|       IMPR=   414.9757304        VDW=     0.0000000   eefxpot=  -139.4568126 |
|      hbond=     7.0526008        noe=   653.0032953       tDB=    42.3345431 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064673 --*
| E(kin)+E(poten)=      2904.243 E(kin)=      1685.775 temperature=   2455.341 |
|   E(poten)=  1218.4680853       grad=    15.1357722      ANGL=    52.1532142 |
|       BOND=     8.7822669       CDIH=   169.8745679      HBDA=     0.0000000 |
|       IMPR=   418.4271440        VDW=     0.0000000   eefxpot=  -140.6166953 |
|      hbond=     7.0526008        noe=   659.3953414       tDB=    43.3996453 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40483 ---- delta_t= 0.0063112 --*
| E(kin)+E(poten)=      2850.899 E(kin)=      1672.339 temperature=   2435.772 |
|   E(poten)=  1178.5601896       grad=    14.0804133      ANGL=    42.5318536 |
|       BOND=    11.6510361       CDIH=   131.3295718      HBDA=     0.0009631 |
|       IMPR=   452.3157001        VDW=     0.0000000   eefxpot=  -232.4499415 |
|      hbond=     1.4073000        noe=   728.4202224       tDB=    43.3534840 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063112 --*
| E(kin)+E(poten)=      2861.089 E(kin)=      1672.339 temperature=   2435.772 |
|   E(poten)=  1188.7503694       grad=    14.1462664      ANGL=    42.6722761 |
|       BOND=    11.6510361       CDIH=   131.3295718      HBDA=     0.0009631 |
|       IMPR=   456.0775481        VDW=     0.0000000   eefxpot=  -234.3831959 |
|      hbond=     1.4073000        noe=   735.5506387       tDB=    44.4442314 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40627 ---- delta_t= 0.0061091 --*
| E(kin)+E(poten)=      2930.958 E(kin)=      1659.435 temperature=   2416.978 |
|   E(poten)=  1271.5228699       grad=    15.5977221      ANGL=    50.8728009 |
|       BOND=     9.4066553       CDIH=   163.2277430      HBDA=     0.0507090 |
|       IMPR=   390.0393027        VDW=     0.0000000   eefxpot=  -183.8224151 |
|      hbond=    10.0060099        noe=   786.6619167       tDB=    45.0801476 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061091 --*
| E(kin)+E(poten)=      2941.676 E(kin)=      1659.435 temperature=   2416.978 |
|   E(poten)=  1282.2405675       grad=    15.6546312      ANGL=    51.0407472 |
|       BOND=     9.4066553       CDIH=   163.2277430      HBDA=     0.0507090 |
|       IMPR=   393.2832642        VDW=     0.0000000   eefxpot=  -185.3512683 |
|      hbond=    10.0060099        noe=   794.3623900       tDB=    46.2143172 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40103 ---- delta_t= 0.0068673 --*
| E(kin)+E(poten)=      2868.356 E(kin)=      1680.018 temperature=   2446.957 |
|   E(poten)=  1188.3377990       grad=    14.5813665      ANGL=    44.9779929 |
|       BOND=     3.7060731       CDIH=   161.4823037      HBDA=     2.8796554 |
|       IMPR=   312.8902991        VDW=     0.0000000   eefxpot=  -184.1704082 |
|      hbond=     6.9100667        noe=   793.4496780       tDB=    46.2121384 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068673 --*
| E(kin)+E(poten)=      2878.505 E(kin)=      1680.018 temperature=   2446.957 |
|   E(poten)=  1198.4863480       grad=    14.6382946      ANGL=    45.1264898 |
|       BOND=     3.7060731       CDIH=   161.4823037      HBDA=     2.8796554 |
|       IMPR=   315.4926331        VDW=     0.0000000   eefxpot=  -185.7021684 |
|      hbond=     6.9100667        noe=   801.2164895       tDB=    47.3748052 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40103 ---- delta_t=  0.006546 --*
| E(kin)+E(poten)=      2847.032 E(kin)=      1652.673 temperature=   2407.128 |
|   E(poten)=  1194.3593423       grad=    15.7252813      ANGL=    48.6279755 |
|       BOND=    12.5811765       CDIH=   172.9295964      HBDA=     0.0000000 |
|       IMPR=   410.6151827        VDW=     0.0000000   eefxpot=  -238.0963456 |
|      hbond=     5.4124373        noe=   735.1403115       tDB=    47.1490080 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006546 --*
| E(kin)+E(poten)=      2857.010 E(kin)=      1652.673 temperature=   2407.128 |
|   E(poten)=  1204.3371926       grad=    15.7882813      ANGL=    48.7885148 |
|       BOND=    12.5811765       CDIH=   172.9295964      HBDA=     0.0000000 |
|       IMPR=   414.0302976        VDW=     0.0000000   eefxpot=  -240.0766094 |
|      hbond=     5.4124373        noe=   742.3365258       tDB=    48.3352535 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40335 ---- delta_t= 0.0072926 --*
| E(kin)+E(poten)=      2820.659 E(kin)=      1647.939 temperature=   2400.233 |
|   E(poten)=  1172.7202449       grad=    15.2599887      ANGL=    44.8969180 |
|       BOND=     4.9735077       CDIH=   194.1675602      HBDA=     4.0733034 |
|       IMPR=   375.6232124        VDW=     0.0000000   eefxpot=  -165.6155218 |
|      hbond=     8.4287374        noe=   657.7204295       tDB=    48.4520981 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072926 --*
| E(kin)+E(poten)=      2830.211 E(kin)=      1647.939 temperature=   2400.233 |
|   E(poten)=  1182.2724644       grad=    15.3199085      ANGL=    45.0451475 |
|       BOND=     4.9735077       CDIH=   194.1675602      HBDA=     4.0733034 |
|       IMPR=   378.7472609        VDW=     0.0000000   eefxpot=  -166.9929419 |
|      hbond=     8.4287374        noe=   664.1587529       tDB=    49.6711362 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40463 ---- delta_t= 0.0061703 --*
| E(kin)+E(poten)=      2896.190 E(kin)=      1667.134 temperature=   2428.190 |
|   E(poten)=  1229.0568712       grad=    15.9941177      ANGL=    47.2897535 |
|       BOND=    16.7941309       CDIH=   163.8635532      HBDA=     1.0295860 |
|       IMPR=   429.6285770        VDW=     0.0000000   eefxpot=  -162.2322688 |
|      hbond=     2.2797282        noe=   680.4266799       tDB=    49.9771314 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061703 --*
| E(kin)+E(poten)=      2906.488 E(kin)=      1667.134 temperature=   2428.190 |
|   E(poten)=  1239.3548681       grad=    16.0557800      ANGL=    47.4458718 |
|       BOND=    16.7941309       CDIH=   163.8635532      HBDA=     1.0295860 |
|       IMPR=   433.2019150        VDW=     0.0000000   eefxpot=  -163.5815988 |
|      hbond=     2.2797282        noe=   687.0871815       tDB=    51.2345003 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40175 ---- delta_t= 0.0071439 --*
| E(kin)+E(poten)=      2769.175 E(kin)=      1641.651 temperature=   2391.075 |
|   E(poten)=  1127.5241361       grad=    15.0309712      ANGL=    32.7470783 |
|       BOND=     3.1435711       CDIH=   204.8978435      HBDA=     2.8659654 |
|       IMPR=   360.2369233        VDW=     0.0000000   eefxpot=  -249.9890330 |
|      hbond=     4.0629393        noe=   718.8916851       tDB=    50.6671629 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071439 --*
| E(kin)+E(poten)=      2778.512 E(kin)=      1641.651 temperature=   2391.075 |
|   E(poten)=  1136.8609689       grad=    15.0875462      ANGL=    32.8551961 |
|       BOND=     3.1435711       CDIH=   204.8978435      HBDA=     2.8659654 |
|       IMPR=   363.2330130        VDW=     0.0000000   eefxpot=  -252.0681912 |
|      hbond=     4.0629393        noe=   725.9287042       tDB=    51.9419275 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40118 ---- delta_t= 0.0070928 --*
| E(kin)+E(poten)=      2778.759 E(kin)=      1629.370 temperature=   2373.187 |
|   E(poten)=  1149.3889442       grad=    14.5843195      ANGL=    38.5967273 |
|       BOND=     7.3432680       CDIH=   164.1640838      HBDA=     2.3496403 |
|       IMPR=   346.5485009        VDW=     0.0000000   eefxpot=  -174.4041276 |
|      hbond=     4.1810350        noe=   708.3682123       tDB=    52.2416042 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070928 --*
| E(kin)+E(poten)=      2788.566 E(kin)=      1629.370 temperature=   2373.187 |
|   E(poten)=  1159.1965410       grad=    14.6474597      ANGL=    38.7241464 |
|       BOND=     7.3432680       CDIH=   164.1640838      HBDA=     2.3496403 |
|       IMPR=   349.4307812        VDW=     0.0000000   eefxpot=  -175.8546651 |
|      hbond=     4.1810350        noe=   715.3022932       tDB=    53.5559583 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40149 ---- delta_t= 0.0065536 --*
| E(kin)+E(poten)=      2708.513 E(kin)=      1597.396 temperature=   2326.618 |
|   E(poten)=  1111.1165433       grad=    15.0938106      ANGL=    51.4948207 |
|       BOND=     3.9332426       CDIH=   183.7541611      HBDA=     5.5640795 |
|       IMPR=   353.6677404        VDW=     0.0000000   eefxpot=  -170.6769499 |
|      hbond=     2.9411320        noe=   626.7407176       tDB=    53.6975995 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065536 --*
| E(kin)+E(poten)=      2717.691 E(kin)=      1597.396 temperature=   2326.618 |
|   E(poten)=  1120.2945475       grad=    15.1554366      ANGL=    51.6648312 |
|       BOND=     3.9332426       CDIH=   183.7541611      HBDA=     5.5640795 |
|       IMPR=   356.6092341        VDW=     0.0000000   eefxpot=  -172.0964890 |
|      hbond=     2.9411320        noe=   632.8757603       tDB=    55.0485958 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40398 ---- delta_t= 0.0064359 --*
| E(kin)+E(poten)=      2883.678 E(kin)=      1581.396 temperature=   2303.314 |
|   E(poten)=  1302.2815441       grad=    16.5317286      ANGL=    44.8713529 |
|       BOND=    11.9672316       CDIH=   210.3010463      HBDA=     1.3814874 |
|       IMPR=   396.0521482        VDW=     0.0000000   eefxpot=  -114.0127589 |
|      hbond=     5.1740425        noe=   691.2886794       tDB=    55.2583148 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064359 --*
| E(kin)+E(poten)=      2894.329 E(kin)=      1581.396 temperature=   2303.314 |
|   E(poten)=  1312.9326202       grad=    16.5959878      ANGL=    45.0194957 |
|       BOND=    11.9672316       CDIH=   210.3010463      HBDA=     1.3814874 |
|       IMPR=   399.3461190        VDW=     0.0000000   eefxpot=  -114.9610045 |
|      hbond=     5.1740425        noe=   698.0556297       tDB=    56.6485726 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40064 ---- delta_t= 0.0072661 --*
| E(kin)+E(poten)=      2828.800 E(kin)=      1587.240 temperature=   2311.825 |
|   E(poten)=  1241.5605669       grad=    14.7359564      ANGL=    42.2668505 |
|       BOND=     3.4094130       CDIH=   168.9529173      HBDA=     6.9457206 |
|       IMPR=   387.3585309        VDW=     0.0000000   eefxpot=  -181.8973300 |
|      hbond=    10.2666874        noe=   748.3849729       tDB=    55.8728042 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072661 --*
| E(kin)+E(poten)=      2839.380 E(kin)=      1587.240 temperature=   2311.825 |
|   E(poten)=  1252.1404005       grad=    14.8006512      ANGL=    42.4063927 |
|       BOND=     3.4094130       CDIH=   168.9529173      HBDA=     6.9457206 |
|       IMPR=   390.5802964        VDW=     0.0000000   eefxpot=  -183.4102192 |
|      hbond=    10.2666874        noe=   755.7106568       tDB=    57.2785355 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40283 ---- delta_t= 0.0065285 --*
| E(kin)+E(poten)=      2802.765 E(kin)=      1567.944 temperature=   2283.720 |
|   E(poten)=  1234.8206540       grad=    16.1556831      ANGL=    53.6634881 |
|       BOND=     4.3439254       CDIH=   205.9148409      HBDA=     0.5097636 |
|       IMPR=   384.9350405        VDW=     0.0000000   eefxpot=  -234.2756070 |
|      hbond=     6.7464755        noe=   755.3117972       tDB=    57.6709298 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065285 --*
| E(kin)+E(poten)=      2813.039 E(kin)=      1567.944 temperature=   2283.720 |
|   E(poten)=  1245.0954677       grad=    16.2165410      ANGL=    53.8406515 |
|       BOND=     4.3439254       CDIH=   205.9148409      HBDA=     0.5097636 |
|       IMPR=   388.1365278        VDW=     0.0000000   eefxpot=  -236.2240667 |
|      hbond=     6.7464755        noe=   762.7054662       tDB=    59.1218834 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=    0.4048 ---- delta_t= 0.0065364 --*
| E(kin)+E(poten)=      2702.419 E(kin)=      1625.013 temperature=   2366.842 |
|   E(poten)=  1077.4059076       grad=    14.5327874      ANGL=    46.5567181 |
|       BOND=     3.1195798       CDIH=   156.7719818      HBDA=     5.9559785 |
|       IMPR=   379.6284767        VDW=     0.0000000   eefxpot=  -293.4215303 |
|      hbond=    10.4788536        noe=   709.5131088       tDB=    58.8027404 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065364 --*
| E(kin)+E(poten)=      2711.715 E(kin)=      1625.013 temperature=   2366.842 |
|   E(poten)=  1086.7013158       grad=    14.5956143      ANGL=    46.7104226 |
|       BOND=     3.1195798       CDIH=   156.7719818      HBDA=     5.9559785 |
|       IMPR=   382.7858409        VDW=     0.0000000   eefxpot=  -295.8619126 |
|      hbond=    10.4788536        noe=   716.4583891       tDB=    60.2821820 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40113 ---- delta_t= 0.0066039 --*
| E(kin)+E(poten)=      2734.099 E(kin)=      1553.082 temperature=   2262.074 |
|   E(poten)=  1181.0171695       grad=    15.1898045      ANGL=    50.3731440 |
|       BOND=    16.3005284       CDIH=   173.6236499      HBDA=     0.4221904 |
|       IMPR=   452.5911066        VDW=     0.0000000   eefxpot=  -299.6649291 |
|      hbond=     4.3604010        noe=   723.2183837       tDB=    59.7926945 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066039 --*
| E(kin)+E(poten)=      2744.121 E(kin)=      1553.082 temperature=   2262.074 |
|   E(poten)=  1191.0391613       grad=    15.2557726      ANGL=    50.5394498 |
|       BOND=    16.3005284       CDIH=   173.6236499      HBDA=     0.4221904 |
|       IMPR=   456.3554623        VDW=     0.0000000   eefxpot=  -302.1573452 |
|      hbond=     4.3604010        noe=   730.2977904       tDB=    61.2970343 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40165 ---- delta_t= 0.0067033 --*
| E(kin)+E(poten)=      2675.990 E(kin)=      1520.430 temperature=   2214.516 |
|   E(poten)=  1155.5599203       grad=    15.3630649      ANGL=    65.9129177 |
|       BOND=    13.5152895       CDIH=   117.2857987      HBDA=     0.0058790 |
|       IMPR=   441.9435549        VDW=     0.0000000   eefxpot=  -194.8698685 |
|      hbond=     5.1712122        noe=   645.6038371       tDB=    60.9912997 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067033 --*
| E(kin)+E(poten)=      2686.117 E(kin)=      1520.430 temperature=   2214.516 |
|   E(poten)=  1165.6866287       grad=    15.4391155      ANGL=    66.1305274 |
|       BOND=    13.5152895       CDIH=   117.2857987      HBDA=     0.0058790 |
|       IMPR=   445.6192557        VDW=     0.0000000   eefxpot=  -196.4906260 |
|      hbond=     5.1712122        noe=   651.9234940       tDB=    62.5257982 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40077 ---- delta_t= 0.0076715 --*
| E(kin)+E(poten)=      2683.555 E(kin)=      1569.419 temperature=   2285.868 |
|   E(poten)=  1114.1359669       grad=    15.1576459      ANGL=    42.4536443 |
|       BOND=     5.9222947       CDIH=   215.8266159      HBDA=     1.5318142 |
|       IMPR=   384.8882772        VDW=     0.0000000   eefxpot=  -286.2867638 |
|      hbond=     2.1434545        noe=   684.3691183       tDB=    63.2875118 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076715 --*
| E(kin)+E(poten)=      2692.806 E(kin)=      1569.419 temperature=   2285.868 |
|   E(poten)=  1123.3876027       grad=    15.2184610      ANGL=    42.5938021 |
|       BOND=     5.9222947       CDIH=   215.8266159      HBDA=     1.5318142 |
|       IMPR=   388.0893127        VDW=     0.0000000   eefxpot=  -288.6677511 |
|      hbond=     2.1434545        noe=   691.0682617       tDB=    64.8797982 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40615 ---- delta_t= 0.0062432 --*
| E(kin)+E(poten)=      2672.946 E(kin)=      1566.570 temperature=   2281.719 |
|   E(poten)=  1106.3756149       grad=    14.6424206      ANGL=    48.8599302 |
|       BOND=     6.4565752       CDIH=   196.0946657      HBDA=     5.6421975 |
|       IMPR=   345.0946156        VDW=     0.0000000   eefxpot=  -208.5697135 |
|      hbond=     2.3865468        noe=   645.2428505       tDB=    65.1679469 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062432 --*
| E(kin)+E(poten)=      2682.198 E(kin)=      1566.570 temperature=   2281.719 |
|   E(poten)=  1115.6281822       grad=    14.6990434      ANGL=    49.0212343 |
|       BOND=     6.4565752       CDIH=   196.0946657      HBDA=     5.6421975 |
|       IMPR=   347.9648393        VDW=     0.0000000   eefxpot=  -210.3044311 |
|      hbond=     2.3865468        noe=   651.5590313       tDB=    66.8075232 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40349 ---- delta_t= 0.0073922 --*
| E(kin)+E(poten)=      2638.571 E(kin)=      1518.150 temperature=   2211.195 |
|   E(poten)=  1120.4208394       grad=    16.2565832      ANGL=    51.5116262 |
|       BOND=    11.5598148       CDIH=   191.2947556      HBDA=     0.4212671 |
|       IMPR=   374.9450489        VDW=     0.0000000   eefxpot=  -242.2226418 |
|      hbond=     1.2484973        noe=   665.0570876       tDB=    66.6053836 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073922 --*
| E(kin)+E(poten)=      2648.031 E(kin)=      1518.150 temperature=   2211.195 |
|   E(poten)=  1129.8805709       grad=    16.3217095      ANGL=    51.6816972 |
|       BOND=    11.5598148       CDIH=   191.2947556      HBDA=     0.4212671 |
|       IMPR=   378.0634851        VDW=     0.0000000   eefxpot=  -244.2372193 |
|      hbond=     1.2484973        noe=   671.5671486       tDB=    68.2811244 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40299 ---- delta_t=  0.007598 --*
| E(kin)+E(poten)=      2695.937 E(kin)=      1515.328 temperature=   2207.085 |
|   E(poten)=  1180.6086495       grad=    15.1810875      ANGL=    47.3716261 |
|       BOND=    10.0393341       CDIH=   187.2067057      HBDA=     5.9250271 |
|       IMPR=   351.7173786        VDW=     0.0000000   eefxpot=  -253.1545553 |
|      hbond=    10.8882885        noe=   752.7556603       tDB=    67.8591845 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007598 --*
| E(kin)+E(poten)=      2705.989 E(kin)=      1515.328 temperature=   2207.085 |
|   E(poten)=  1190.6606837       grad=    15.2477173      ANGL=    47.5280130 |
|       BOND=    10.0393341       CDIH=   187.2067057      HBDA=     5.9250271 |
|       IMPR=   354.6426776        VDW=     0.0000000   eefxpot=  -255.2600890 |
|      hbond=    10.8882885        noe=   760.1242361       tDB=    69.5664907 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40464 ---- delta_t= 0.0065773 --*
| E(kin)+E(poten)=      2736.646 E(kin)=      1558.522 temperature=   2269.997 |
|   E(poten)=  1178.1235010       grad=    14.3273029      ANGL=    32.2903934 |
|       BOND=     3.0452081       CDIH=   145.2961337      HBDA=     0.2850956 |
|       IMPR=   387.4358902        VDW=     0.0000000   eefxpot=  -241.5093580 |
|      hbond=     1.3819367        noe=   780.4326731       tDB=    69.4655282 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065773 --*
| E(kin)+E(poten)=      2747.353 E(kin)=      1558.522 temperature=   2269.997 |
|   E(poten)=  1188.8308635       grad=    14.3985141      ANGL=    32.3969987 |
|       BOND=     3.0452081       CDIH=   145.2961337      HBDA=     0.2850956 |
|       IMPR=   390.6580996        VDW=     0.0000000   eefxpot=  -243.5179322 |
|      hbond=     1.3819367        noe=   788.0720860       tDB=    71.2132372 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40323 ---- delta_t= 0.0072812 --*
| E(kin)+E(poten)=      2667.991 E(kin)=      1535.659 temperature=   2236.697 |
|   E(poten)=  1132.3318456       grad=    13.9533906      ANGL=    34.9147255 |
|       BOND=     3.3025417       CDIH=   200.5096914      HBDA=     8.3048989 |
|       IMPR=   310.4540767        VDW=     0.0000000   eefxpot=  -287.5622381 |
|      hbond=     3.7539191        noe=   786.6733490       tDB=    71.9808813 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072812 --*
| E(kin)+E(poten)=      2677.808 E(kin)=      1535.659 temperature=   2236.697 |
|   E(poten)=  1142.1491907       grad=    14.0058473      ANGL=    35.0299997 |
|       BOND=     3.3025417       CDIH=   200.5096914      HBDA=     8.3048989 |
|       IMPR=   313.0362657        VDW=     0.0000000   eefxpot=  -289.9540251 |
|      hbond=     3.7539191        noe=   794.3740404       tDB=    73.7918589 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40092 ---- delta_t= 0.0049914 --*
| E(kin)+E(poten)=      2662.986 E(kin)=      1507.569 temperature=   2195.784 |
|   E(poten)=  1155.4163463       grad=    14.0274812      ANGL=    37.1369779 |
|       BOND=     2.2600922       CDIH=   145.4097882      HBDA=     4.5496909 |
|       IMPR=   408.0203148        VDW=     0.0000000   eefxpot=  -264.2300362 |
|      hbond=     2.3164565        noe=   745.9750220       tDB=    73.9780400 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049914 --*
| E(kin)+E(poten)=      2673.468 E(kin)=      1507.569 temperature=   2195.784 |
|   E(poten)=  1165.8982359       grad=    14.0983610      ANGL=    37.2595797 |
|       BOND=     2.2600922       CDIH=   145.4097882      HBDA=     4.5496909 |
|       IMPR=   411.4137141        VDW=     0.0000000   eefxpot=  -266.4275690 |
|      hbond=     2.3164565        noe=   753.2772117       tDB=    75.8392716 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4043 ---- delta_t= 0.0066935 --*
| E(kin)+E(poten)=      2673.522 E(kin)=      1475.482 temperature=   2149.049 |
|   E(poten)=  1198.0399036       grad=    15.4692924      ANGL=    52.9722545 |
|       BOND=     4.9472155       CDIH=   133.1476849      HBDA=     2.2002460 |
|       IMPR=   418.1707871        VDW=     0.0000000   eefxpot=  -203.6070883 |
|      hbond=     3.1107546        noe=   712.1577690       tDB=    74.9402804 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066935 --*
| E(kin)+E(poten)=      2684.338 E(kin)=      1475.482 temperature=   2149.049 |
|   E(poten)=  1208.8559491       grad=    15.5496251      ANGL=    53.1471374 |
|       BOND=     4.9472155       CDIH=   133.1476849      HBDA=     2.2002460 |
|       IMPR=   421.6487711        VDW=     0.0000000   eefxpot=  -205.3005165 |
|      hbond=     3.1107546        noe=   719.1289339       tDB=    76.8257222 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40076 ---- delta_t= 0.0054818 --*
| E(kin)+E(poten)=      2674.171 E(kin)=      1483.549 temperature=   2160.799 |
|   E(poten)=  1190.6215467       grad=    15.9672558      ANGL=    64.3884887 |
|       BOND=     4.3734776       CDIH=   172.6234518      HBDA=     0.3723918 |
|       IMPR=   360.9826727        VDW=     0.0000000   eefxpot=  -181.1274077 |
|      hbond=     9.4396406        noe=   682.6540403       tDB=    76.9147911 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054818 --*
| E(kin)+E(poten)=      2684.497 E(kin)=      1483.549 temperature=   2160.799 |
|   E(poten)=  1200.9474585       grad=    16.0434852      ANGL=    64.6010744 |
|       BOND=     4.3734776       CDIH=   172.6234518      HBDA=     0.3723918 |
|       IMPR=   363.9849507        VDW=     0.0000000   eefxpot=  -182.6338369 |
|      hbond=     9.4396406        noe=   689.3363779       tDB=    78.8499307 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40536 ---- delta_t= 0.0074941 --*
| E(kin)+E(poten)=      2518.919 E(kin)=      1475.332 temperature=   2148.831 |
|   E(poten)=  1043.5862724       grad=    14.0864273      ANGL=    53.3086505 |
|       BOND=     1.7760392       CDIH=   145.7545255      HBDA=     4.2950024 |
|       IMPR=   357.1441204        VDW=     0.0000000   eefxpot=  -298.0070496 |
|      hbond=     1.0756260        noe=   699.4657264       tDB=    78.7736315 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074941 --*
| E(kin)+E(poten)=      2528.415 E(kin)=      1475.332 temperature=   2148.831 |
|   E(poten)=  1053.0828756       grad=    14.1546521      ANGL=    53.4846452 |
|       BOND=     1.7760392       CDIH=   145.7545255      HBDA=     4.2950024 |
|       IMPR=   360.1146469        VDW=     0.0000000   eefxpot=  -300.4857067 |
|      hbond=     1.0756260        noe=   706.3125755       tDB=    80.7555215 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40195 ---- delta_t= 0.0069072 --*
| E(kin)+E(poten)=      2563.044 E(kin)=      1475.057 temperature=   2148.430 |
|   E(poten)=  1087.9867368       grad=    13.9307924      ANGL=    41.8660713 |
|       BOND=     1.0564914       CDIH=   147.1927884      HBDA=     0.7853573 |
|       IMPR=   344.5371565        VDW=     0.0000000   eefxpot=  -255.4072181 |
|      hbond=     2.2343429        noe=   725.0792050       tDB=    80.6425421 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069072 --*
| E(kin)+E(poten)=      2573.050 E(kin)=      1475.057 temperature=   2148.430 |
|   E(poten)=  1097.9928779       grad=    13.9990784      ANGL=    42.0042875 |
|       BOND=     1.0564914       CDIH=   147.1927884      HBDA=     0.7853573 |
|       IMPR=   347.4026539        VDW=     0.0000000   eefxpot=  -257.5314265 |
|      hbond=     2.2343429        noe=   732.1769327       tDB=    82.6714504 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40794 ---- delta_t= 0.0075258 --*
| E(kin)+E(poten)=      2599.710 E(kin)=      1454.770 temperature=   2118.881 |
|   E(poten)=  1144.9403403       grad=    15.5632673      ANGL=    54.3049140 |
|       BOND=     4.7755472       CDIH=   158.4405404      HBDA=     0.6174235 |
|       IMPR=   384.9825639        VDW=     0.0000000   eefxpot=  -277.2794374 |
|      hbond=    11.3455398        noe=   724.5331963       tDB=    83.2200526 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075258 --*
| E(kin)+E(poten)=      2609.971 E(kin)=      1454.770 temperature=   2118.881 |
|   E(poten)=  1155.2014100       grad=    15.6371079      ANGL=    54.4842009 |
|       BOND=     4.7755472       CDIH=   158.4405404      HBDA=     0.6174235 |
|       IMPR=   388.1845034        VDW=     0.0000000   eefxpot=  -279.5855990 |
|      hbond=    11.3455398        noe=   731.6254365       tDB=    85.3138173 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40337 ---- delta_t= 0.0064285 --*
| E(kin)+E(poten)=      2558.717 E(kin)=      1467.987 temperature=   2138.133 |
|   E(poten)=  1090.7298822       grad=    15.2689146      ANGL=    37.5095657 |
|       BOND=     1.4383859       CDIH=   143.3424699      HBDA=     0.2182953 |
|       IMPR=   417.3339380        VDW=     0.0000000   eefxpot=  -314.3324116 |
|      hbond=     0.9444004        noe=   718.8371343       tDB=    85.4381045 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064285 --*
| E(kin)+E(poten)=      2568.884 E(kin)=      1467.987 temperature=   2138.133 |
|   E(poten)=  1100.8964813       grad=    15.3480157      ANGL=    37.6333987 |
|       BOND=     1.4383859       CDIH=   143.3424699      HBDA=     0.2182953 |
|       IMPR=   420.8049406        VDW=     0.0000000   eefxpot=  -316.9467416 |
|      hbond=     0.9444004        noe=   725.8736721       tDB=    87.5876601 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=     0.406 ---- delta_t= 0.0065482 --*
| E(kin)+E(poten)=      2569.499 E(kin)=      1446.988 temperature=   2107.547 |
|   E(poten)=  1122.5113055       grad=    14.5795977      ANGL=    50.6206233 |
|       BOND=     2.8533547       CDIH=   149.8849207      HBDA=     8.3614987 |
|       IMPR=   358.7196702        VDW=     0.0000000   eefxpot=  -255.2707605 |
|      hbond=     2.7784083        noe=   717.0239569       tDB=    87.5396330 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065482 --*
| E(kin)+E(poten)=      2579.748 E(kin)=      1446.988 temperature=   2107.547 |
|   E(poten)=  1132.7600255       grad=    14.6538096      ANGL=    50.7877421 |
|       BOND=     2.8533547       CDIH=   149.8849207      HBDA=     8.3614987 |
|       IMPR=   361.7031063        VDW=     0.0000000   eefxpot=  -257.3938222 |
|      hbond=     2.7784083        noe=   724.0427414       tDB=    89.7420754 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40508 ---- delta_t= 0.0065902 --*
| E(kin)+E(poten)=      2493.145 E(kin)=      1428.014 temperature=   2079.911 |
|   E(poten)=  1065.1317492       grad=    14.6856459      ANGL=    39.7102190 |
|       BOND=     6.2023222       CDIH=   127.7815038      HBDA=     1.6060521 |
|       IMPR=   363.6316683        VDW=     0.0000000   eefxpot=  -227.5664905 |
|      hbond=     1.5816405        noe=   662.3584376       tDB=    89.8263961 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065902 --*
| E(kin)+E(poten)=      2503.152 E(kin)=      1428.014 temperature=   2079.911 |
|   E(poten)=  1075.1382606       grad=    14.7624892      ANGL=    39.8413246 |
|       BOND=     6.2023222       CDIH=   127.7815038      HBDA=     1.6060521 |
|       IMPR=   366.6561133        VDW=     0.0000000   eefxpot=  -229.4592363 |
|      hbond=     1.5816405        noe=   668.8421613       tDB=    92.0863791 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40199 ---- delta_t= 0.0064939 --*
| E(kin)+E(poten)=      2610.582 E(kin)=      1450.409 temperature=   2112.529 |
|   E(poten)=  1160.1733959       grad=    15.6459691      ANGL=    49.5303408 |
|       BOND=     5.6309714       CDIH=   137.3150551      HBDA=     6.7463742 |
|       IMPR=   420.3042993        VDW=     0.0000000   eefxpot=  -306.8627247 |
|      hbond=    13.5431070        noe=   742.3964428       tDB=    91.5695300 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064939 --*
| E(kin)+E(poten)=      2621.260 E(kin)=      1450.409 temperature=   2112.529 |
|   E(poten)=  1170.8513718       grad=    15.7210178      ANGL=    49.6938572 |
|       BOND=     5.6309714       CDIH=   137.3150551      HBDA=     6.7463742 |
|       IMPR=   423.7998841        VDW=     0.0000000   eefxpot=  -309.4148392 |
|      hbond=    13.5431070        noe=   749.6636263       tDB=    93.8733357 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40562 ---- delta_t= 0.0063172 --*
| E(kin)+E(poten)=      2621.774 E(kin)=      1445.874 temperature=   2105.925 |
|   E(poten)=  1175.8993642       grad=    15.7292050      ANGL=    35.7883628 |
|       BOND=     1.5016035       CDIH=   171.5979280      HBDA=     0.0000000 |
|       IMPR=   419.2603036        VDW=     0.0000000   eefxpot=  -309.1597480 |
|      hbond=     4.4327758        noe=   758.9729756       tDB=    93.5051629 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063172 --*
| E(kin)+E(poten)=      2632.589 E(kin)=      1445.874 temperature=   2105.925 |
|   E(poten)=  1186.7151381       grad=    15.8090704      ANGL=    35.9065216 |
|       BOND=     1.5016035       CDIH=   171.5979280      HBDA=     0.0000000 |
|       IMPR=   422.7473963        VDW=     0.0000000   eefxpot=  -311.7311069 |
|      hbond=     4.4327758        noe=   766.4023250       tDB=    95.8576948 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40141 ---- delta_t= 0.0071368 --*
| E(kin)+E(poten)=      2494.240 E(kin)=      1407.147 temperature=   2049.519 |
|   E(poten)=  1087.0928072       grad=    15.2050420      ANGL=    42.6551100 |
|       BOND=     1.9512429       CDIH=   136.4396941      HBDA=     1.5121223 |
|       IMPR=   367.8064689        VDW=     0.0000000   eefxpot=  -254.7196798 |
|      hbond=     9.7050304        noe=   685.0548927       tDB=    96.6879256 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071368 --*
| E(kin)+E(poten)=      2504.460 E(kin)=      1407.147 temperature=   2049.519 |
|   E(poten)=  1097.3127432       grad=    15.2835317      ANGL=    42.7959278 |
|       BOND=     1.9512429       CDIH=   136.4396941      HBDA=     1.5121223 |
|       IMPR=   370.8655622        VDW=     0.0000000   eefxpot=  -256.8382159 |
|      hbond=     9.7050304        noe=   691.7608494       tDB=    99.1205299 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40503 ---- delta_t= 0.0069156 --*
| E(kin)+E(poten)=      2575.519 E(kin)=      1398.817 temperature=   2037.386 |
|   E(poten)=  1176.7013797       grad=    16.8325067      ANGL=    53.9613179 |
|       BOND=     8.6362239       CDIH=   238.7743877      HBDA=     1.5966810 |
|       IMPR=   362.4357444        VDW=     0.0000000   eefxpot=  -330.1736615 |
|      hbond=     0.3754460        noe=   741.7638296       tDB=    99.3314108 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069156 --*
| E(kin)+E(poten)=      2585.725 E(kin)=      1398.817 temperature=   2037.386 |
|   E(poten)=  1186.9079013       grad=    16.8967372      ANGL=    54.1394710 |
|       BOND=     8.6362239       CDIH=   238.7743877      HBDA=     1.5966810 |
|       IMPR=   365.4500578        VDW=     0.0000000   eefxpot=  -332.9196570 |
|      hbond=     0.3754460        noe=   749.0247570       tDB=   101.8305338 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40323 ---- delta_t= 0.0062278 --*
| E(kin)+E(poten)=      2568.898 E(kin)=      1411.053 temperature=   2055.208 |
|   E(poten)=  1157.8447458       grad=    15.8911946      ANGL=    46.1180754 |
|       BOND=    13.4764973       CDIH=   170.9987821      HBDA=     1.8716095 |
|       IMPR=   359.4729568        VDW=     0.0000000   eefxpot=  -300.8855522 |
|      hbond=     0.4411156        noe=   764.5162465       tDB=   101.8350148 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062278 --*
| E(kin)+E(poten)=      2579.583 E(kin)=      1411.053 temperature=   2055.208 |
|   E(poten)=  1168.5300183       grad=    15.9635037      ANGL=    46.2703332 |
|       BOND=    13.4764973       CDIH=   170.9987821      HBDA=     1.8716095 |
|       IMPR=   362.4627244        VDW=     0.0000000   eefxpot=  -303.3880433 |
|      hbond=     0.4411156        noe=   771.9998863       tDB=   104.3971132 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40172 ---- delta_t= 0.0058597 --*
| E(kin)+E(poten)=      2546.738 E(kin)=      1384.591 temperature=   2016.665 |
|   E(poten)=  1162.1472294       grad=    15.6599310      ANGL=    68.0382146 |
|       BOND=    10.2032598       CDIH=   136.7872376      HBDA=     0.7195375 |
|       IMPR=   379.0470102        VDW=     0.0000000   eefxpot=  -317.6630630 |
|      hbond=    14.0061853        noe=   767.3570462       tDB=   103.6518011 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058597 --*
| E(kin)+E(poten)=      2557.592 E(kin)=      1384.591 temperature=   2016.665 |
|   E(poten)=  1173.0017845       grad=    15.7383814      ANGL=    68.2628375 |
|       BOND=    10.2032598       CDIH=   136.7872376      HBDA=     0.7195375 |
|       IMPR=   382.1996018        VDW=     0.0000000   eefxpot=  -320.3051150 |
|      hbond=    14.0061853        noe=   774.8686257       tDB=   106.2596142 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40099 ---- delta_t=  0.007675 --*
| E(kin)+E(poten)=      2563.693 E(kin)=      1377.581 temperature=   2006.456 |
|   E(poten)=  1186.1115614       grad=    16.0703740      ANGL=    52.8329251 |
|       BOND=     5.3029973       CDIH=   164.6843422      HBDA=     5.2596992 |
|       IMPR=   383.9564851        VDW=     0.0000000   eefxpot=  -335.3972875 |
|      hbond=     2.9332698        noe=   800.9281453       tDB=   105.6109849 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007675 --*
| E(kin)+E(poten)=      2574.768 E(kin)=      1377.581 temperature=   2006.456 |
|   E(poten)=  1197.1870448       grad=    16.1426921      ANGL=    53.0073530 |
|       BOND=     5.3029973       CDIH=   164.6843422      HBDA=     5.2596992 |
|       IMPR=   387.1498590        VDW=     0.0000000   eefxpot=  -338.1867935 |
|      hbond=     2.9332698        noe=   808.7682436       tDB=   108.2680743 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40197 ---- delta_t= 0.0065832 --*
| E(kin)+E(poten)=      2469.934 E(kin)=      1351.152 temperature=   1967.961 |
|   E(poten)=  1118.7827022       grad=    16.0634265      ANGL=    58.3799016 |
|       BOND=    15.2763353       CDIH=   188.3532540      HBDA=     4.1104633 |
|       IMPR=   301.7724713        VDW=     0.0000000   eefxpot=  -305.6538426 |
|      hbond=     8.3581121        noe=   739.3607811       tDB=   108.8252261 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065832 --*
| E(kin)+E(poten)=      2480.070 E(kin)=      1351.152 temperature=   1967.961 |
|   E(poten)=  1128.9185678       grad=    16.1290496      ANGL=    58.5726355 |
|       BOND=    15.2763353       CDIH=   188.3532540      HBDA=     4.1104633 |
|       IMPR=   304.2823311        VDW=     0.0000000   eefxpot=  -308.1959840 |
|      hbond=     8.3581121        noe=   746.5982324       tDB=   111.5631880 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40285 ---- delta_t= 0.0086172 --*
| E(kin)+E(poten)=      2388.126 E(kin)=      1354.996 temperature=   1973.561 |
|   E(poten)=  1033.1291582       grad=    16.7708201      ANGL=    48.2952355 |
|       BOND=     8.9265134       CDIH=   221.7547119      HBDA=     4.9145452 |
|       IMPR=   337.5278422        VDW=     0.0000000   eefxpot=  -364.2274068 |
|      hbond=     1.8962084        noe=   662.2848166       tDB=   111.7566919 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0086172 --*
| E(kin)+E(poten)=      2397.358 E(kin)=      1354.996 temperature=   1973.561 |
|   E(poten)=  1042.3611494       grad=    16.8362171      ANGL=    48.4546845 |
|       BOND=     8.9265134       CDIH=   221.7547119      HBDA=     4.9145452 |
|       IMPR=   340.3351493        VDW=     0.0000000   eefxpot=  -367.2567812 |
|      hbond=     1.8962084        noe=   668.7677012       tDB=   114.5684167 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40107 ---- delta_t= 0.0062929 --*
| E(kin)+E(poten)=      2373.837 E(kin)=      1325.648 temperature=   1930.814 |
|   E(poten)=  1048.1896053       grad=    17.0796708      ANGL=    63.2407011 |
|       BOND=    10.8427462       CDIH=   194.5153545      HBDA=     3.2283349 |
|       IMPR=   374.1532799        VDW=     0.0000000   eefxpot=  -391.9339766 |
|      hbond=     8.6433968        noe=   670.6056707       tDB=   114.8940979 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062929 --*
| E(kin)+E(poten)=      2383.353 E(kin)=      1325.648 temperature=   1930.814 |
|   E(poten)=  1057.7056057       grad=    17.1493204      ANGL=    63.4494808 |
|       BOND=    10.8427462       CDIH=   194.5153545      HBDA=     3.2283349 |
|       IMPR=   377.2650719        VDW=     0.0000000   eefxpot=  -395.1936488 |
|      hbond=     8.6433968        noe=   677.1701135       tDB=   117.7847559 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40431 ---- delta_t= 0.0068021 --*
| E(kin)+E(poten)=      2394.513 E(kin)=      1318.564 temperature=   1920.496 |
|   E(poten)=  1075.9494355       grad=    15.9451675      ANGL=    55.2170985 |
|       BOND=     2.1840320       CDIH=   182.3575380      HBDA=     1.7036022 |
|       IMPR=   353.3200940        VDW=     0.0000000   eefxpot=  -332.4985925 |
|      hbond=     5.7963390        noe=   689.8914190       tDB=   117.9779053 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068021 --*
| E(kin)+E(poten)=      2404.590 E(kin)=      1318.564 temperature=   1920.496 |
|   E(poten)=  1086.0263985       grad=    16.0211690      ANGL=    55.3993951 |
|       BOND=     2.1840320       CDIH=   182.3575380      HBDA=     1.7036022 |
|       IMPR=   356.2587974        VDW=     0.0000000   eefxpot=  -335.2641151 |
|      hbond=     5.7963390        noe=   696.6446354       tDB=   120.9461745 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40336 ---- delta_t= 0.0068092 --*
| E(kin)+E(poten)=      2426.616 E(kin)=      1347.100 temperature=   1962.059 |
|   E(poten)=  1079.5159455       grad=    15.8568176      ANGL=    48.6774579 |
|       BOND=     6.0627027       CDIH=   198.5711881      HBDA=     6.4261052 |
|       IMPR=   405.4088227        VDW=     0.0000000   eefxpot=  -376.3663636 |
|      hbond=     9.2317166        noe=   659.6983632       tDB=   121.8059526 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068092 --*
| E(kin)+E(poten)=      2436.540 E(kin)=      1347.100 temperature=   1962.059 |
|   E(poten)=  1089.4403626       grad=    15.9305311      ANGL=    48.8381674 |
|       BOND=     6.0627027       CDIH=   198.5711881      HBDA=     6.4261052 |
|       IMPR=   408.7805953        VDW=     0.0000000   eefxpot=  -379.4965909 |
|      hbond=     9.2317166        noe=   666.1559939       tDB=   124.8704844 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=    0.4053 ---- delta_t=  0.006394 --*
| E(kin)+E(poten)=      2370.628 E(kin)=      1329.129 temperature=   1935.884 |
|   E(poten)=  1041.4994458       grad=    14.5852517      ANGL=    41.6312543 |
|       BOND=     8.1244491       CDIH=   142.7786991      HBDA=     3.7405605 |
|       IMPR=   351.7881152        VDW=     0.0000000   eefxpot=  -305.6668893 |
|      hbond=     9.1001593        noe=   665.8949944       tDB=   124.1081033 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006394 --*
| E(kin)+E(poten)=      2380.790 E(kin)=      1329.129 temperature=   1935.884 |
|   E(poten)=  1051.6612822       grad=    14.6624084      ANGL=    41.7686949 |
|       BOND=     8.1244491       CDIH=   142.7786991      HBDA=     3.7405605 |
|       IMPR=   354.7139517        VDW=     0.0000000   eefxpot=  -308.2091337 |
|      hbond=     9.1001593        noe=   672.4133220       tDB=   127.2305794 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40251 ---- delta_t= 0.0066624 --*
| E(kin)+E(poten)=      2310.653 E(kin)=      1289.301 temperature=   1877.875 |
|   E(poten)=  1021.3520856       grad=    15.2476874      ANGL=    46.5945894 |
|       BOND=     2.3312397       CDIH=   130.6168087      HBDA=     3.8044247 |
|       IMPR=   344.0994576        VDW=     0.0000000   eefxpot=  -369.4960104 |
|      hbond=     7.9588796        noe=   730.3983775       tDB=   125.0443188 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066624 --*
| E(kin)+E(poten)=      2320.891 E(kin)=      1289.301 temperature=   1877.875 |
|   E(poten)=  1031.5904945       grad=    15.3292678      ANGL=    46.7484232 |
|       BOND=     2.3312397       CDIH=   130.6168087      HBDA=     3.8044247 |
|       IMPR=   346.9612974        VDW=     0.0000000   eefxpot=  -372.5690707 |
|      hbond=     7.9588796        noe=   737.5481233       tDB=   128.1903686 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40314 ---- delta_t= 0.0073446 --*
| E(kin)+E(poten)=      2339.881 E(kin)=      1332.724 temperature=   1941.120 |
|   E(poten)=  1007.1575285       grad=    14.9110322      ANGL=    49.0715791 |
|       BOND=     4.5436320       CDIH=   200.2407673      HBDA=     7.0921497 |
|       IMPR=   298.5789142        VDW=     0.0000000   eefxpot=  -406.1588792 |
|      hbond=     9.6559026        noe=   714.6302890       tDB=   129.5031737 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073446 --*
| E(kin)+E(poten)=      2349.402 E(kin)=      1332.724 temperature=   1941.120 |
|   E(poten)=  1016.6783212       grad=    14.9779290      ANGL=    49.2335806 |
|       BOND=     4.5436320       CDIH=   200.2407673      HBDA=     7.0921497 |
|       IMPR=   301.0622634        VDW=     0.0000000   eefxpot=  -409.5369956 |
|      hbond=     9.6559026        noe=   721.6256483       tDB=   132.7613728 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40628 ---- delta_t= 0.0073804 --*
| E(kin)+E(poten)=      2324.747 E(kin)=      1306.221 temperature=   1902.519 |
|   E(poten)=  1018.5256545       grad=    15.1579707      ANGL=    56.0391692 |
|       BOND=     3.8973236       CDIH=   170.5037122      HBDA=     1.0016624 |
|       IMPR=   366.1701335        VDW=     0.0000000   eefxpot=  -420.3784834 |
|      hbond=     1.0865139        noe=   706.7798333       tDB=   133.4257899 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073804 --*
| E(kin)+E(poten)=      2334.756 E(kin)=      1306.221 temperature=   1902.519 |
|   E(poten)=  1028.5352730       grad=    15.2337208      ANGL=    56.2241870 |
|       BOND=     3.8973236       CDIH=   170.5037122      HBDA=     1.0016624 |
|       IMPR=   369.2155656        VDW=     0.0000000   eefxpot=  -423.8747657 |
|      hbond=     1.0865139        noe=   713.6983661       tDB=   136.7827080 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40556 ---- delta_t=  0.006888 --*
| E(kin)+E(poten)=      2347.024 E(kin)=      1273.467 temperature=   1854.813 |
|   E(poten)=  1073.5568278       grad=    16.3768379      ANGL=    59.3903781 |
|       BOND=     6.4943217       CDIH=   161.0139386      HBDA=     3.6949979 |
|       IMPR=   399.2731299        VDW=     0.0000000   eefxpot=  -415.9815484 |
|      hbond=     7.0579419        noe=   716.3485873       tDB=   136.2650809 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006888 --*
| E(kin)+E(poten)=      2357.521 E(kin)=      1273.467 temperature=   1854.813 |
|   E(poten)=  1084.0544284       grad=    16.4581347      ANGL=    59.5864437 |
|       BOND=     6.4943217       CDIH=   161.0139386      HBDA=     3.6949979 |
|       IMPR=   402.5939670        VDW=     0.0000000   eefxpot=  -419.4413530 |
|      hbond=     7.0579419        noe=   723.3607531       tDB=   139.6934174 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=    0.4067 ---- delta_t=  0.006966 --*
| E(kin)+E(poten)=      2305.816 E(kin)=      1258.172 temperature=   1832.536 |
|   E(poten)=  1047.6436307       grad=    16.4814950      ANGL=    70.1640357 |
|       BOND=     8.3722423       CDIH=   177.9296751      HBDA=     2.2833423 |
|       IMPR=   346.9742137        VDW=     0.0000000   eefxpot=  -383.2015227 |
|      hbond=     4.0393636        noe=   680.3818218       tDB=   140.7004589 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006966 --*
| E(kin)+E(poten)=      2315.946 E(kin)=      1258.172 temperature=   1832.536 |
|   E(poten)=  1057.7739934       grad=    16.5592363      ANGL=    70.3956807 |
|       BOND=     8.3722423       CDIH=   177.9296751      HBDA=     2.2833423 |
|       IMPR=   349.8600654        VDW=     0.0000000   eefxpot=  -386.3886839 |
|      hbond=     4.0393636        noe=   687.0419254       tDB=   144.2403826 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40675 ---- delta_t= 0.0077238 --*
| E(kin)+E(poten)=      2284.917 E(kin)=      1312.186 temperature=   1911.206 |
|   E(poten)=   972.7313295       grad=    15.8603260      ANGL=    45.6457281 |
|       BOND=     1.5440040       CDIH=   178.0397932      HBDA=     0.9636378 |
|       IMPR=   342.2261052        VDW=     0.0000000   eefxpot=  -410.9059622 |
|      hbond=     0.0104283        noe=   672.2482643       tDB=   142.9593309 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0077238 --*
| E(kin)+E(poten)=      2294.674 E(kin)=      1312.186 temperature=   1911.206 |
|   E(poten)=   982.4881094       grad=    15.9355466      ANGL=    45.7964254 |
|       BOND=     1.5440040       CDIH=   178.0397932      HBDA=     0.9636378 |
|       IMPR=   345.0723825        VDW=     0.0000000   eefxpot=  -414.3234463 |
|      hbond=     0.0104283        noe=   678.8287898       tDB=   146.5560948 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40039 ---- delta_t= 0.0070519 --*
| E(kin)+E(poten)=      2303.761 E(kin)=      1276.447 temperature=   1859.153 |
|   E(poten)=  1027.3139796       grad=    15.9966935      ANGL=    44.4537291 |
|       BOND=    15.4058430       CDIH=   183.0708445      HBDA=     0.0000000 |
|       IMPR=   345.3126156        VDW=     0.0000000   eefxpot=  -434.5030306 |
|      hbond=     0.3904912        noe=   726.2351890       tDB=   146.9482978 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070519 --*
| E(kin)+E(poten)=      2313.972 E(kin)=      1276.447 temperature=   1859.153 |
|   E(poten)=  1037.5250107       grad=    16.0681045      ANGL=    44.6004885 |
|       BOND=    15.4058430       CDIH=   183.0708445      HBDA=     0.0000000 |
|       IMPR=   348.1846299        VDW=     0.0000000   eefxpot=  -438.1168544 |
|      hbond=     0.3904912        noe=   733.3441533       tDB=   150.6454147 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40546 ---- delta_t= 0.0067813 --*
| E(kin)+E(poten)=      2318.198 E(kin)=      1223.017 temperature=   1781.332 |
|   E(poten)=  1095.1805132       grad=    16.0387199      ANGL=    43.0120174 |
|       BOND=     7.3819795       CDIH=   197.5123021      HBDA=     0.1049400 |
|       IMPR=   356.6990834        VDW=     0.0000000   eefxpot=  -431.6070091 |
|      hbond=     4.4929870        noe=   767.2960135       tDB=   150.2881995 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067813 --*
| E(kin)+E(poten)=      2329.009 E(kin)=      1223.017 temperature=   1781.332 |
|   E(poten)=  1105.9915403       grad=    16.1151362      ANGL=    43.1540200 |
|       BOND=     7.3819795       CDIH=   197.5123021      HBDA=     0.1049400 |
|       IMPR=   359.6657836        VDW=     0.0000000   eefxpot=  -435.1967257 |
|      hbond=     4.4929870        noe=   774.8069049       tDB=   154.0693489 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40002 ---- delta_t= 0.0069191 --*
| E(kin)+E(poten)=      2328.857 E(kin)=      1266.255 temperature=   1844.308 |
|   E(poten)=  1062.6017904       grad=    15.9113961      ANGL=    46.5128641 |
|       BOND=     8.2520420       CDIH=   160.4518820      HBDA=     0.4166016 |
|       IMPR=   402.6702561        VDW=     0.0000000   eefxpot=  -394.4594636 |
|      hbond=     0.2736669        noe=   683.9259665       tDB=   154.5579749 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069191 --*
| E(kin)+E(poten)=      2339.662 E(kin)=      1266.255 temperature=   1844.308 |
|   E(poten)=  1073.4070294       grad=    15.9932713      ANGL=    46.6664260 |
|       BOND=     8.2520420       CDIH=   160.4518820      HBDA=     0.4166016 |
|       IMPR=   406.0191879        VDW=     0.0000000   eefxpot=  -397.7401078 |
|      hbond=     0.2736669        noe=   690.6207727       tDB=   158.4465581 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40232 ---- delta_t= 0.0050763 --*
| E(kin)+E(poten)=      2307.722 E(kin)=      1238.071 temperature=   1803.258 |
|   E(poten)=  1069.6504584       grad=    16.7769393      ANGL=    51.9985578 |
|       BOND=    15.1941559       CDIH=   171.4457626      HBDA=     3.8213591 |
|       IMPR=   416.8352922        VDW=     0.0000000   eefxpot=  -458.3010238 |
|      hbond=     0.9836363        noe=   709.5839755       tDB=   158.0887429 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050763 --*
| E(kin)+E(poten)=      2318.472 E(kin)=      1238.071 temperature=   1803.258 |
|   E(poten)=  1080.4005339       grad=    16.8550442      ANGL=    52.1702305 |
|       BOND=    15.1941559       CDIH=   171.4457626      HBDA=     3.8213591 |
|       IMPR=   420.3022205        VDW=     0.0000000   eefxpot=  -462.1128335 |
|      hbond=     0.9836363        noe=   716.5298617       tDB=   162.0661409 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40046 ---- delta_t= 0.0068751 --*
| E(kin)+E(poten)=      2318.938 E(kin)=      1231.139 temperature=   1793.162 |
|   E(poten)=  1087.7987897       grad=    17.6747107      ANGL=    63.1308700 |
|       BOND=    11.2129406       CDIH=   196.8050907      HBDA=     0.6733443 |
|       IMPR=   408.7454992        VDW=     0.0000000   eefxpot=  -408.9881639 |
|      hbond=     2.5791638        noe=   652.5857488       tDB=   161.0542961 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068751 --*
| E(kin)+E(poten)=      2329.585 E(kin)=      1231.139 temperature=   1793.162 |
|   E(poten)=  1098.4452590       grad=    17.7590775      ANGL=    63.3392933 |
|       BOND=    11.2129406       CDIH=   196.8050907      HBDA=     0.6733443 |
|       IMPR=   412.1450916        VDW=     0.0000000   eefxpot=  -412.3897746 |
|      hbond=     2.5791638        noe=   658.9737986       tDB=   165.1063107 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40057 ---- delta_t= 0.0069615 --*
| E(kin)+E(poten)=      2338.328 E(kin)=      1233.369 temperature=   1796.409 |
|   E(poten)=  1104.9590220       grad=    16.3629522      ANGL=    43.4697893 |
|       BOND=     1.9145130       CDIH=   189.6260718      HBDA=     0.6525542 |
|       IMPR=   436.9689759        VDW=     0.0000000   eefxpot=  -442.7158535 |
|      hbond=     4.9189014        noe=   705.7768007       tDB=   164.3472692 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069615 --*
| E(kin)+E(poten)=      2349.467 E(kin)=      1233.369 temperature=   1796.409 |
|   E(poten)=  1116.0983266       grad=    16.4508404      ANGL=    43.6132992 |
|       BOND=     1.9145130       CDIH=   189.6260718      HBDA=     0.6525542 |
|       IMPR=   440.6032851        VDW=     0.0000000   eefxpot=  -446.3979600 |
|      hbond=     4.9189014        noe=   712.6855371       tDB=   168.4821248 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40374 ---- delta_t= 0.0054044 --*
| E(kin)+E(poten)=      2256.625 E(kin)=      1207.344 temperature=   1758.503 |
|   E(poten)=  1049.2817247       grad=    16.4897459      ANGL=    51.3758457 |
|       BOND=     4.3892396       CDIH=   210.7349177      HBDA=     1.9090892 |
|       IMPR=   367.3893416        VDW=     0.0000000   eefxpot=  -466.7630158 |
|      hbond=     1.5741036        noe=   709.0856534       tDB=   169.5865496 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054044 --*
| E(kin)+E(poten)=      2267.176 E(kin)=      1207.344 temperature=   1758.503 |
|   E(poten)=  1059.8325718       grad=    16.5642731      ANGL=    51.5454670 |
|       BOND=     4.3892396       CDIH=   210.7349177      HBDA=     1.9090892 |
|       IMPR=   370.4449575        VDW=     0.0000000   eefxpot=  -470.6451330 |
|      hbond=     1.5741036        noe=   716.0266849       tDB=   173.8532452 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40164 ---- delta_t= 0.0070971 --*
| E(kin)+E(poten)=      2292.595 E(kin)=      1217.700 temperature=   1773.588 |
|   E(poten)=  1074.8945620       grad=    16.3964444      ANGL=    57.7690798 |
|       BOND=    10.2283791       CDIH=   217.2144321      HBDA=     0.9152713 |
|       IMPR=   369.9141760        VDW=     0.0000000   eefxpot=  -501.2545247 |
|      hbond=     0.1948671        noe=   746.9164274       tDB=   172.9964539 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070971 --*
| E(kin)+E(poten)=      2303.357 E(kin)=      1217.700 temperature=   1773.588 |
|   E(poten)=  1085.6568389       grad=    16.4700359      ANGL=    57.9598002 |
|       BOND=    10.2283791       CDIH=   217.2144321      HBDA=     0.9152713 |
|       IMPR=   372.9907045        VDW=     0.0000000   eefxpot=  -505.4233939 |
|      hbond=     0.1948671        noe=   754.2278488       tDB=   177.3489296 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40075 ---- delta_t= 0.0067766 --*
| E(kin)+E(poten)=      2238.771 E(kin)=      1208.234 temperature=   1759.801 |
|   E(poten)=  1030.5362195       grad=    16.5085379      ANGL=    47.3075510 |
|       BOND=     9.0602676       CDIH=   237.3714336      HBDA=     0.5268452 |
|       IMPR=   308.8974118        VDW=     0.0000000   eefxpot=  -431.2668384 |
|      hbond=     7.1789367        noe=   672.5340068       tDB=   178.9266053 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067766 --*
| E(kin)+E(poten)=      2248.994 E(kin)=      1208.234 temperature=   1759.801 |
|   E(poten)=  1040.7595888       grad=    16.5823709      ANGL=    47.4637323 |
|       BOND=     9.0602676       CDIH=   237.3714336      HBDA=     0.5268452 |
|       IMPR=   311.4665145        VDW=     0.0000000   eefxpot=  -434.8536888 |
|      hbond=     7.1789367        noe=   679.1172713       tDB=   183.4282766 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40173 ---- delta_t= 0.0055952 --*
| E(kin)+E(poten)=      2237.529 E(kin)=      1201.088 temperature=   1749.393 |
|   E(poten)=  1036.4406175       grad=    16.3984558      ANGL=    40.8839590 |
|       BOND=    11.1391929       CDIH=   237.9479135      HBDA=     5.2037856 |
|       IMPR=   385.9974200        VDW=     0.0000000   eefxpot=  -503.6741317 |
|      hbond=     1.4382962        noe=   675.5323707       tDB=   181.9718113 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055952 --*
| E(kin)+E(poten)=      2247.876 E(kin)=      1201.088 temperature=   1749.393 |
|   E(poten)=  1046.7878473       grad=    16.4724265      ANGL=    41.0189374 |
|       BOND=    11.1391929       CDIH=   237.9479135      HBDA=     5.2037856 |
|       IMPR=   389.2078359        VDW=     0.0000000   eefxpot=  -507.8632879 |
|      hbond=     1.4382962        noe=   682.1450856       tDB=   186.5500880 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=   0.40303 ---- delta_t= 0.0066599 --*
| E(kin)+E(poten)=      2250.646 E(kin)=      1149.216 temperature=   1673.840 |
|   E(poten)=  1101.4301034       grad=    17.4541376      ANGL=    65.8295443 |
|       BOND=    13.1229256       CDIH=   266.4701427      HBDA=     1.4869535 |
|       IMPR=   323.3831334        VDW=     0.0000000   eefxpot=  -422.0678618 |
|      hbond=     6.3922419        noe=   659.2749783       tDB=   187.5380454 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066599 --*
| E(kin)+E(poten)=      2261.214 E(kin)=      1149.216 temperature=   1673.840 |
|   E(poten)=  1111.9984720       grad=    17.5302365      ANGL=    66.0468740 |
|       BOND=    13.1229256       CDIH=   266.4701427      HBDA=     1.4869535 |
|       IMPR=   326.0727487        VDW=     0.0000000   eefxpot=  -425.5782495 |
|      hbond=     6.3922419        noe=   665.7284492       tDB=   192.2563858 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40183 ---- delta_t= 0.0070786 --*
| E(kin)+E(poten)=      2228.046 E(kin)=      1144.690 temperature=   1667.248 |
|   E(poten)=  1083.3567068       grad=    17.5187177      ANGL=    69.2056753 |
|       BOND=     5.5840942       CDIH=   276.1612137      HBDA=     3.9076624 |
|       IMPR=   369.6096907        VDW=     0.0000000   eefxpot=  -467.4140878 |
|      hbond=     3.3224022        noe=   631.7862995       tDB=   191.1937566 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070786 --*
| E(kin)+E(poten)=      2238.456 E(kin)=      1144.690 temperature=   1667.248 |
|   E(poten)=  1093.7664469       grad=    17.5957759      ANGL=    69.4341526 |
|       BOND=     5.5840942       CDIH=   276.1612137      HBDA=     3.9076624 |
|       IMPR=   372.6837645        VDW=     0.0000000   eefxpot=  -471.3016087 |
|      hbond=     3.3224022        noe=   637.9707137       tDB=   196.0040522 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40713 ---- delta_t= 0.0078379 --*
| E(kin)+E(poten)=      2119.814 E(kin)=      1162.235 temperature=   1692.803 |
|   E(poten)=   957.5789939       grad=    15.5883341      ANGL=    51.9780252 |
|       BOND=     1.4479884       CDIH=   250.6649420      HBDA=     2.4683558 |
|       IMPR=   318.1387072        VDW=     0.0000000   eefxpot=  -507.1891032 |
|      hbond=     2.8007294        noe=   639.3550852       tDB=   197.9142641 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078379 --*
| E(kin)+E(poten)=      2129.651 E(kin)=      1162.235 temperature=   1692.803 |
|   E(poten)=   967.4161363       grad=    15.6592339      ANGL=    52.1496261 |
|       BOND=     1.4479884       CDIH=   250.6649420      HBDA=     2.4683558 |
|       IMPR=   320.7846930        VDW=     0.0000000   eefxpot=  -511.4074368 |
|      hbond=     2.8007294        noe=   645.6135680       tDB=   202.8936705 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40399 ---- delta_t= 0.0056883 --*
| E(kin)+E(poten)=      2223.074 E(kin)=      1147.062 temperature=   1670.702 |
|   E(poten)=  1076.0128719       grad=    16.4863628      ANGL=    52.8033786 |
|       BOND=     7.1729652       CDIH=   233.3272603      HBDA=     0.5538979 |
|       IMPR=   340.2243835        VDW=     0.0000000   eefxpot=  -435.1394866 |
|      hbond=     5.6074936        noe=   665.7306097       tDB=   205.7323697 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056883 --*
| E(kin)+E(poten)=      2234.152 E(kin)=      1147.062 temperature=   1670.702 |
|   E(poten)=  1087.0906149       grad=    16.5626856      ANGL=    52.9777100 |
|       BOND=     7.1729652       CDIH=   233.3272603      HBDA=     0.5538979 |
|       IMPR=   343.0540686        VDW=     0.0000000   eefxpot=  -438.7585915 |
|      hbond=     5.6074936        noe=   672.2473651       tDB=   210.9084458 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40627 ---- delta_t= 0.0071772 --*
| E(kin)+E(poten)=      2195.693 E(kin)=      1130.875 temperature=   1647.126 |
|   E(poten)=  1064.8183063       grad=    16.1705826      ANGL=    54.4627978 |
|       BOND=     7.6873417       CDIH=   198.2567226      HBDA=     1.5021838 |
|       IMPR=   305.6359648        VDW=     0.0000000   eefxpot=  -496.5355277 |
|      hbond=     5.2274200        noe=   780.6161360       tDB=   207.9652673 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071772 --*
| E(kin)+E(poten)=      2207.159 E(kin)=      1130.875 temperature=   1647.126 |
|   E(poten)=  1076.2840052       grad=    16.2422909      ANGL=    54.6426032 |
|       BOND=     7.6873417       CDIH=   198.2567226      HBDA=     1.5021838 |
|       IMPR=   308.1779012        VDW=     0.0000000   eefxpot=  -500.6651521 |
|      hbond=     5.2274200        noe=   788.2574346       tDB=   213.1975502 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40285 ---- delta_t=  0.005875 --*
| E(kin)+E(poten)=      2183.934 E(kin)=      1152.279 temperature=   1678.301 |
|   E(poten)=  1031.6557477       grad=    15.2527937      ANGL=    40.4550084 |
|       BOND=     4.8949196       CDIH=   173.4071281      HBDA=     1.1459146 |
|       IMPR=   344.9799514        VDW=     0.0000000   eefxpot=  -512.8374042 |
|      hbond=    10.9967498        noe=   755.1657074       tDB=   213.4477724 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005875 --*
| E(kin)+E(poten)=      2195.434 E(kin)=      1152.279 temperature=   1678.301 |
|   E(poten)=  1043.1555283       grad=    15.3283187      ANGL=    40.5885694 |
|       BOND=     4.8949196       CDIH=   173.4071281      HBDA=     1.1459146 |
|       IMPR=   347.8492364        VDW=     0.0000000   eefxpot=  -517.1028017 |
|      hbond=    10.9967498        noe=   762.5578429       tDB=   218.8179691 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40155 ---- delta_t= 0.0060215 --*
| E(kin)+E(poten)=      2217.444 E(kin)=      1128.600 temperature=   1643.813 |
|   E(poten)=  1088.8439940       grad=    17.2059205      ANGL=    57.0005101 |
|       BOND=     6.0473594       CDIH=   246.3405200      HBDA=     1.2194577 |
|       IMPR=   353.1723455        VDW=     0.0000000   eefxpot=  -523.6583182 |
|      hbond=     8.6309718        noe=   723.4186421       tDB=   216.6725055 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060215 --*
| E(kin)+E(poten)=      2228.747 E(kin)=      1128.600 temperature=   1643.813 |
|   E(poten)=  1100.1469282       grad=    17.2822681      ANGL=    57.1886955 |
|       BOND=     6.0473594       CDIH=   246.3405200      HBDA=     1.2194577 |
|       IMPR=   356.1096982        VDW=     0.0000000   eefxpot=  -528.0136114 |
|      hbond=     8.6309718        noe=   730.4999941       tDB=   222.1238429 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40364 ---- delta_t= 0.0063523 --*
| E(kin)+E(poten)=      2165.428 E(kin)=      1115.895 temperature=   1625.308 |
|   E(poten)=  1049.5323123       grad=    16.4871940      ANGL=    46.7169304 |
|       BOND=     1.5952054       CDIH=   217.7597669      HBDA=     7.5174816 |
|       IMPR=   365.1538384        VDW=     0.0000000   eefxpot=  -549.4947604 |
|      hbond=     2.8117310        noe=   732.0905953       tDB=   225.3815237 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063523 --*
| E(kin)+E(poten)=      2176.885 E(kin)=      1115.895 temperature=   1625.308 |
|   E(poten)=  1060.9900968       grad=    16.5655153      ANGL=    46.8711630 |
|       BOND=     1.5952054       CDIH=   217.7597669      HBDA=     7.5174816 |
|       IMPR=   368.1908803        VDW=     0.0000000   eefxpot=  -554.0649946 |
|      hbond=     2.8117310        noe=   739.2569067       tDB=   231.0519565 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40533 ---- delta_t= 0.0063882 --*
| E(kin)+E(poten)=      2137.354 E(kin)=      1108.179 temperature=   1614.069 |
|   E(poten)=  1029.1757158       grad=    17.0495074      ANGL=    36.8548580 |
|       BOND=     5.2976330       CDIH=   231.9356722      HBDA=     0.0007847 |
|       IMPR=   373.2529379        VDW=     0.0000000   eefxpot=  -567.6925185 |
|      hbond=     0.9993978        noe=   719.0782418       tDB=   229.4487088 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063882 --*
| E(kin)+E(poten)=      2148.670 E(kin)=      1108.179 temperature=   1614.069 |
|   E(poten)=  1040.4919244       grad=    17.1263361      ANGL=    36.9765291 |
|       BOND=     5.2976330       CDIH=   231.9356722      HBDA=     0.0007847 |
|       IMPR=   376.3572752        VDW=     0.0000000   eefxpot=  -572.4140060 |
|      hbond=     0.9993978        noe=   726.1171629       tDB=   235.2214754 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40465 ---- delta_t=  0.006163 --*
| E(kin)+E(poten)=      2119.249 E(kin)=      1105.060 temperature=   1609.526 |
|   E(poten)=  1014.1899371       grad=    16.5503949      ANGL=    59.6867837 |
|       BOND=    12.4308162       CDIH=   182.5347508      HBDA=     0.1994926 |
|       IMPR=   313.7243360        VDW=     0.0000000   eefxpot=  -500.7109758 |
|      hbond=     7.4281238        noe=   704.7074251       tDB=   234.1891847 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006163 --*
| E(kin)+E(poten)=      2130.682 E(kin)=      1105.060 temperature=   1609.526 |
|   E(poten)=  1025.6220940       grad=    16.6328207      ANGL=    59.8838428 |
|       BOND=    12.4308162       CDIH=   182.5347508      HBDA=     0.1994926 |
|       IMPR=   316.3336107        VDW=     0.0000000   eefxpot=  -504.8754360 |
|      hbond=     7.4281238        noe=   711.6056521       tDB=   240.0812411 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40369 ---- delta_t= 0.0067734 --*
| E(kin)+E(poten)=      2150.258 E(kin)=      1087.599 temperature=   1584.094 |
|   E(poten)=  1062.6596253       grad=    17.5085290      ANGL=    54.4655968 |
|       BOND=    11.2003366       CDIH=   196.9617139      HBDA=     2.8561163 |
|       IMPR=   387.0077180        VDW=     0.0000000   eefxpot=  -532.0752281 |
|      hbond=     4.1276432        noe=   698.4301935       tDB=   239.6855351 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067734 --*
| E(kin)+E(poten)=      2162.099 E(kin)=      1087.599 temperature=   1584.094 |
|   E(poten)=  1074.4999877       grad=    17.5959240      ANGL=    54.6454100 |
|       BOND=    11.2003366       CDIH=   196.9617139      HBDA=     2.8561163 |
|       IMPR=   390.2264304        VDW=     0.0000000   eefxpot=  -536.5004554 |
|      hbond=     4.1276432        noe=   705.2669408       tDB=   245.7158520 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40059 ---- delta_t= 0.0067887 --*
| E(kin)+E(poten)=      2120.930 E(kin)=      1073.785 temperature=   1563.974 |
|   E(poten)=  1047.1454497       grad=    16.2206607      ANGL=    65.6806605 |
|       BOND=     5.3664022       CDIH=   193.1365853      HBDA=     1.4755990 |
|       IMPR=   327.7726051        VDW=     0.0000000   eefxpot=  -558.0500659 |
|      hbond=     1.3429242        noe=   763.8833488       tDB=   246.5373904 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067887 --*
| E(kin)+E(poten)=      2132.912 E(kin)=      1073.785 temperature=   1563.974 |
|   E(poten)=  1059.1272107       grad=    16.3032844      ANGL=    65.8974973 |
|       BOND=     5.3664022       CDIH=   193.1365853      HBDA=     1.4755990 |
|       IMPR=   330.4987890        VDW=     0.0000000   eefxpot=  -562.6915371 |
|      hbond=     1.3429242        noe=   771.3608285       tDB=   252.7401223 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40198 ---- delta_t= 0.0052479 --*
| E(kin)+E(poten)=      2145.506 E(kin)=      1058.412 temperature=   1541.584 |
|   E(poten)=  1087.0937471       grad=    16.7078193      ANGL=    38.9249664 |
|       BOND=    11.7890517       CDIH=   209.9063120      HBDA=     7.6037106 |
|       IMPR=   350.3229270        VDW=     0.0000000   eefxpot=  -549.6035682 |
|      hbond=     3.2006568        noe=   761.8507542       tDB=   253.0989367 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052479 --*
| E(kin)+E(poten)=      2157.802 E(kin)=      1058.412 temperature=   1541.584 |
|   E(poten)=  1099.3902837       grad=    16.7868730      ANGL=    39.0534758 |
|       BOND=    11.7890517       CDIH=   209.9063120      HBDA=     7.6037106 |
|       IMPR=   353.2366011        VDW=     0.0000000   eefxpot=  -554.1746812 |
|      hbond=     3.2006568        noe=   769.3084219       tDB=   259.4667351 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40672 ---- delta_t= 0.0069416 --*
| E(kin)+E(poten)=      2132.313 E(kin)=      1068.918 temperature=   1556.886 |
|   E(poten)=  1063.3943341       grad=    17.4494129      ANGL=    45.6066163 |
|       BOND=     5.6172246       CDIH=   263.5692447      HBDA=     0.0521802 |
|       IMPR=   334.7520337        VDW=     0.0000000   eefxpot=  -575.4583915 |
|      hbond=     0.8734159        noe=   729.0825847       tDB=   259.2994254 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069416 --*
| E(kin)+E(poten)=      2144.122 E(kin)=      1068.918 temperature=   1556.886 |
|   E(poten)=  1075.2035393       grad=    17.5262712      ANGL=    45.7571872 |
|       BOND=     5.6172246       CDIH=   263.5692447      HBDA=     0.0521802 |
|       IMPR=   337.5361344        VDW=     0.0000000   eefxpot=  -580.2444239 |
|      hbond=     0.8734159        noe=   736.2193752       tDB=   265.8232009 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40511 ---- delta_t= 0.0065165 --*
| E(kin)+E(poten)=      2146.929 E(kin)=      1071.816 temperature=   1561.107 |
|   E(poten)=  1075.1126503       grad=    17.0833271      ANGL=    58.2667015 |
|       BOND=     5.0614398       CDIH=   235.8894705      HBDA=     1.0865902 |
|       IMPR=   321.7881636        VDW=     0.0000000   eefxpot=  -547.3652390 |
|      hbond=     3.6833086        noe=   729.7614657       tDB=   266.9407495 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065165 --*
| E(kin)+E(poten)=      2159.104 E(kin)=      1071.816 temperature=   1561.107 |
|   E(poten)=  1087.2883112       grad=    17.1674156      ANGL=    58.4590620 |
|       BOND=     5.0614398       CDIH=   235.8894705      HBDA=     1.0865902 |
|       IMPR=   324.4645492        VDW=     0.0000000   eefxpot=  -551.9178006 |
|      hbond=     3.6833086        noe=   736.9049897       tDB=   273.6567018 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40144 ---- delta_t= 0.0047881 --*
| E(kin)+E(poten)=      2116.144 E(kin)=      1065.417 temperature=   1551.786 |
|   E(poten)=  1050.7271035       grad=    16.1967996      ANGL=    38.9500212 |
|       BOND=     2.4963348       CDIH=   230.4214000      HBDA=     3.9791366 |
|       IMPR=   283.2525190        VDW=     0.0000000   eefxpot=  -516.0305217 |
|      hbond=     6.8779365        noe=   730.5609980       tDB=   270.2192791 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0047881 --*
| E(kin)+E(poten)=      2128.287 E(kin)=      1065.417 temperature=   1551.786 |
|   E(poten)=  1062.8696723       grad=    16.2780341      ANGL=    39.0786149 |
|       BOND=     2.4963348       CDIH=   230.4214000      HBDA=     3.9791366 |
|       IMPR=   285.6083241        VDW=     0.0000000   eefxpot=  -520.3223364 |
|      hbond=     6.8779365        noe=   737.7122324       tDB=   277.0180294 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     86 ---- time=   0.40479 ---- delta_t= 0.0062052 --*
| E(kin)+E(poten)=      2070.602 E(kin)=      1041.336 temperature=   1516.713 |
|   E(poten)=  1029.2654107       grad=    16.3344148      ANGL=    45.8224645 |
|       BOND=     1.1889993       CDIH=   219.7770058      HBDA=     1.6476321 |
|       IMPR=   319.6774285        VDW=     0.0000000   eefxpot=  -632.4592869 |
|      hbond=     5.8702876        noe=   790.3335777       tDB=   277.4073021 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062052 --*
| E(kin)+E(poten)=      2082.867 E(kin)=      1041.336 temperature=   1516.713 |
|   E(poten)=  1041.5310496       grad=    16.4118886      ANGL=    45.9737450 |
|       BOND=     1.1889993       CDIH=   219.7770058      HBDA=     1.6476321 |
|       IMPR=   322.3361770        VDW=     0.0000000   eefxpot=  -637.7194334 |
|      hbond=     5.8702876        noe=   798.0699820       tDB=   284.3866543 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40466 ---- delta_t= 0.0056083 --*
| E(kin)+E(poten)=      2055.074 E(kin)=      1016.808 temperature=   1480.987 |
|   E(poten)=  1038.2665555       grad=    17.2491060      ANGL=    57.1847089 |
|       BOND=     3.0231612       CDIH=   196.5200860      HBDA=     6.5940534 |
|       IMPR=   361.8529662        VDW=     0.0000000   eefxpot=  -633.6156273 |
|      hbond=     3.2121275        noe=   761.7038487       tDB=   281.7912308 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056083 --*
| E(kin)+E(poten)=      2067.549 E(kin)=      1016.808 temperature=   1480.987 |
|   E(poten)=  1050.7408411       grad=    17.3370377      ANGL=    57.3734959 |
|       BOND=     3.0231612       CDIH=   196.5200860      HBDA=     6.5940534 |
|       IMPR=   364.8625691        VDW=     0.0000000   eefxpot=  -638.8855341 |
|      hbond=     3.2121275        noe=   769.1600133       tDB=   288.8808688 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40154 ---- delta_t= 0.0047068 --*
| E(kin)+E(poten)=      2042.930 E(kin)=      1012.284 temperature=   1474.398 |
|   E(poten)=  1030.6457354       grad=    16.6464711      ANGL=    65.9038677 |
|       BOND=     2.6510529       CDIH=   177.3882710      HBDA=     7.9625633 |
|       IMPR=   370.8274752        VDW=     0.0000000   eefxpot=  -618.4449157 |
|      hbond=    14.8462703        noe=   720.1034679       tDB=   289.4076828 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0047068 --*
| E(kin)+E(poten)=      2055.418 E(kin)=      1012.284 temperature=   1474.398 |
|   E(poten)=  1043.1341942       grad=    16.7400286      ANGL=    66.1214507 |
|       BOND=     2.6510529       CDIH=   177.3882710      HBDA=     7.9625633 |
|       IMPR=   373.9116904        VDW=     0.0000000   eefxpot=  -623.5885940 |
|      hbond=    14.8462703        noe=   727.1524372       tDB=   296.6890523 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     83 ---- time=   0.40118 ---- delta_t= 0.0064035 --*
| E(kin)+E(poten)=      2067.935 E(kin)=      1026.141 temperature=   1494.581 |
|   E(poten)=  1041.7940523       grad=    16.0821946      ANGL=    47.2286902 |
|       BOND=     2.1125574       CDIH=   189.7791645      HBDA=     2.3613494 |
|       IMPR=   388.3743429        VDW=     0.0000000   eefxpot=  -664.9760910 |
|      hbond=     3.2726043        noe=   778.0461092       tDB=   295.5953254 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064035 --*
| E(kin)+E(poten)=      2080.844 E(kin)=      1026.141 temperature=   1494.581 |
|   E(poten)=  1054.7024864       grad=    16.1730161      ANGL=    47.3846159 |
|       BOND=     2.1125574       CDIH=   189.7791645      HBDA=     2.3613494 |
|       IMPR=   391.6044496        VDW=     0.0000000   eefxpot=  -670.5066925 |
|      hbond=     3.2726043        noe=   785.6622192       tDB=   303.0322186 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40177 ---- delta_t= 0.0076726 --*
| E(kin)+E(poten)=      2054.697 E(kin)=      1021.003 temperature=   1487.097 |
|   E(poten)=  1033.6948725       grad=    17.1871782      ANGL=    52.1529095 |
|       BOND=     1.5398644       CDIH=   252.9694340      HBDA=     1.8018592 |
|       IMPR=   311.9542232        VDW=     0.0000000   eefxpot=  -636.1048517 |
|      hbond=     0.8165431        noe=   745.5298518       tDB=   303.0350389 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076726 --*
| E(kin)+E(poten)=      2067.096 E(kin)=      1021.003 temperature=   1487.097 |
|   E(poten)=  1046.0929909       grad=    17.2697741      ANGL=    52.3250897 |
|       BOND=     1.5398644       CDIH=   252.9694340      HBDA=     1.8018592 |
|       IMPR=   314.5487728        VDW=     0.0000000   eefxpot=  -641.3953895 |
|      hbond=     0.8165431        noe=   752.8276975       tDB=   310.6591196 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40357 ---- delta_t= 0.0057544 --*
| E(kin)+E(poten)=      2032.821 E(kin)=      1004.293 temperature=   1462.759 |
|   E(poten)=  1028.5275283       grad=    16.7260227      ANGL=    45.7972557 |
|       BOND=     5.2490717       CDIH=   204.7008541      HBDA=    10.0501959 |
|       IMPR=   319.5517930        VDW=     0.0000000   eefxpot=  -668.0251096 |
|      hbond=     5.7380256        noe=   790.5023958       tDB=   314.9630461 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057544 --*
| E(kin)+E(poten)=      2045.736 E(kin)=      1004.293 temperature=   1462.759 |
|   E(poten)=  1041.4427559       grad=    16.8101040      ANGL=    45.9484490 |
|       BOND=     5.2490717       CDIH=   204.7008541      HBDA=    10.0501959 |
|       IMPR=   322.2095443        VDW=     0.0000000   eefxpot=  -673.5811560 |
|      hbond=     5.7380256        noe=   798.2404922       tDB=   322.8872792 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40419 ---- delta_t= 0.0053271 --*
| E(kin)+E(poten)=      2063.843 E(kin)=       976.376 temperature=   1422.098 |
|   E(poten)=  1087.4669668       grad=    17.7551240      ANGL=    63.6316650 |
|       BOND=     3.0324470       CDIH=   249.6088976      HBDA=     1.2224778 |
|       IMPR=   304.7396530        VDW=     0.0000000   eefxpot=  -637.6148017 |
|      hbond=     4.8372354        noe=   776.0720864       tDB=   321.9373063 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053271 --*
| E(kin)+E(poten)=      2076.981 E(kin)=       976.376 temperature=   1422.098 |
|   E(poten)=  1100.6047829       grad=    17.8340923      ANGL=    63.8417467 |
|       BOND=     3.0324470       CDIH=   249.6088976      HBDA=     1.2224778 |
|       IMPR=   307.2742040        VDW=     0.0000000   eefxpot=  -642.9179096 |
|      hbond=     4.8372354        noe=   783.6687018       tDB=   330.0369822 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40348 ---- delta_t= 0.0065811 --*
| E(kin)+E(poten)=      2043.856 E(kin)=       980.197 temperature=   1427.663 |
|   E(poten)=  1063.6593526       grad=    15.8760533      ANGL=    47.4968079 |
|       BOND=     7.1914810       CDIH=   200.7788737      HBDA=     4.1607491 |
|       IMPR=   285.1275838        VDW=     0.0000000   eefxpot=  -641.6292208 |
|      hbond=     3.6591886        noe=   829.3573955       tDB=   327.5164938 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065811 --*
| E(kin)+E(poten)=      2057.407 E(kin)=       980.197 temperature=   1427.663 |
|   E(poten)=  1077.2103278       grad=    15.9602932      ANGL=    47.6536123 |
|       BOND=     7.1914810       CDIH=   200.7788737      HBDA=     4.1607491 |
|       IMPR=   287.4989967        VDW=     0.0000000   eefxpot=  -646.9656664 |
|      hbond=     3.6591886        noe=   837.4762463       tDB=   335.7568466 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40334 ---- delta_t= 0.0048474 --*
| E(kin)+E(poten)=      2028.616 E(kin)=       965.590 temperature=   1406.387 |
|   E(poten)=  1063.0262462       grad=    17.5911326      ANGL=    57.7380207 |
|       BOND=     8.0187720       CDIH=   215.4033320      HBDA=     1.9346943 |
|       IMPR=   371.0590197        VDW=     0.0000000   eefxpot=  -728.0493128 |
|      hbond=     1.4847902        noe=   800.3413294       tDB=   335.0956008 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0048474 --*
| E(kin)+E(poten)=      2042.102 E(kin)=       965.590 temperature=   1406.387 |
|   E(poten)=  1076.5128422       grad=    17.6808583      ANGL=    57.9286406 |
|       BOND=     8.0187720       CDIH=   215.4033320      HBDA=     1.9346943 |
|       IMPR=   374.1451670        VDW=     0.0000000   eefxpot=  -734.1045961 |
|      hbond=     1.4847902        noe=   808.1756904       tDB=   343.5263518 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40339 ---- delta_t= 0.0059173 --*
| E(kin)+E(poten)=      1984.594 E(kin)=       968.416 temperature=   1410.504 |
|   E(poten)=  1016.1785479       grad=    16.4868231      ANGL=    43.9109762 |
|       BOND=     1.9927830       CDIH=   227.7528218      HBDA=     1.1356185 |
|       IMPR=   305.8426218        VDW=     0.0000000   eefxpot=  -644.9735607 |
|      hbond=     1.5019758        noe=   734.9316231       tDB=   344.0836884 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059173 --*
| E(kin)+E(poten)=      1997.769 E(kin)=       968.416 temperature=   1410.504 |
|   E(poten)=  1029.3534046       grad=    16.5715400      ANGL=    44.0559491 |
|       BOND=     1.9927830       CDIH=   227.7528218      HBDA=     1.1356185 |
|       IMPR=   308.3862914        VDW=     0.0000000   eefxpot=  -650.3377562 |
|      hbond=     1.5019758        noe=   742.1253483       tDB=   352.7403729 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40572 ---- delta_t=  0.006073 --*
| E(kin)+E(poten)=      2027.223 E(kin)=       944.511 temperature=   1375.686 |
|   E(poten)=  1082.7124508       grad=    17.6092883      ANGL=    58.3987785 |
|       BOND=    17.0119003       CDIH=   258.5970766      HBDA=     9.1660720 |
|       IMPR=   326.1494100        VDW=     0.0000000   eefxpot=  -671.3959406 |
|      hbond=     4.8309469        noe=   724.0065685       tDB=   355.9476387 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006073 --*
| E(kin)+E(poten)=      2040.587 E(kin)=       944.511 temperature=   1375.686 |
|   E(poten)=  1096.0764183       grad=    17.6975842      ANGL=    58.5915761 |
|       BOND=    17.0119003       CDIH=   258.5970766      HBDA=     9.1660720 |
|       IMPR=   328.8620398        VDW=     0.0000000   eefxpot=  -676.9800337 |
|      hbond=     4.8309469        noe=   731.0937462       tDB=   364.9030941 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     85 ---- time=   0.40122 ---- delta_t= 0.0047452 --*
| E(kin)+E(poten)=      1996.713 E(kin)=       944.434 temperature=   1375.574 |
|   E(poten)=  1052.2791684       grad=    16.8602399      ANGL=    49.2427853 |
|       BOND=     7.0239917       CDIH=   245.0931732      HBDA=     4.8475765 |
|       IMPR=   337.4842635        VDW=     0.0000000   eefxpot=  -709.2046274 |
|      hbond=     4.8571058        noe=   749.9900080       tDB=   362.9448917 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0047452 --*
| E(kin)+E(poten)=      2010.257 E(kin)=       944.434 temperature=   1375.574 |
|   E(poten)=  1065.8236625       grad=    16.9471708      ANGL=    49.4053546 |
|       BOND=     7.0239917       CDIH=   245.0931732      HBDA=     4.8475765 |
|       IMPR=   340.2911294        VDW=     0.0000000   eefxpot=  -715.1031018 |
|      hbond=     4.8571058        noe=   757.3319517       tDB=   372.0764813 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     84 ---- time=   0.40365 ---- delta_t=  0.005738 --*
| E(kin)+E(poten)=      1949.811 E(kin)=       930.388 temperature=   1355.116 |
|   E(poten)=  1019.4229700       grad=    17.3578708      ANGL=    58.6983355 |
|       BOND=     1.0761074       CDIH=   235.5880573      HBDA=     6.1958654 |
|       IMPR=   335.3959534        VDW=     0.0000000   eefxpot=  -722.2648137 |
|      hbond=     1.7456828        noe=   729.2073550       tDB=   373.7804269 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005738 --*
| E(kin)+E(poten)=      1963.329 E(kin)=       930.388 temperature=   1355.116 |
|   E(poten)=  1032.9406350       grad=    17.4494591      ANGL=    58.8921266 |
|       BOND=     1.0761074       CDIH=   235.5880573      HBDA=     6.1958654 |
|       IMPR=   338.1854687        VDW=     0.0000000   eefxpot=  -728.2719488 |
|      hbond=     1.7456828        noe=   736.3448844       tDB=   383.1843911 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40439 ---- delta_t=  0.004361 --*
| E(kin)+E(poten)=      1984.071 E(kin)=       930.925 temperature=   1355.898 |
|   E(poten)=  1053.1458226       grad=    17.6576741      ANGL=    52.0317516 |
|       BOND=     2.9392577       CDIH=   209.7260845      HBDA=     2.1787119 |
|       IMPR=   388.0683022        VDW=     0.0000000   eefxpot=  -769.8002935 |
|      hbond=     1.5037567        noe=   784.6828612       tDB=   381.8153904 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004361 --*
| E(kin)+E(poten)=      1998.355 E(kin)=       930.925 temperature=   1355.898 |
|   E(poten)=  1067.4299389       grad=    17.7533498      ANGL=    52.2035361 |
|       BOND=     2.9392577       CDIH=   209.7260845      HBDA=     2.1787119 |
|       IMPR=   391.2958852        VDW=     0.0000000   eefxpot=  -776.2027600 |
|      hbond=     1.5037567        noe=   792.3638618       tDB=   391.4216050 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     92 ---- time=    0.4006 ---- delta_t= 0.0045072 --*
| E(kin)+E(poten)=      1970.189 E(kin)=       916.140 temperature=   1334.364 |
|   E(poten)=  1054.0489229       grad=    17.0008972      ANGL=    56.9464474 |
|       BOND=     2.1661951       CDIH=   222.1663734      HBDA=     4.1630838 |
|       IMPR=   353.8910937        VDW=     0.0000000   eefxpot=  -763.3398030 |
|      hbond=     0.9530084        noe=   787.1720876       tDB=   389.9304365 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0045072 --*
| E(kin)+E(poten)=      1984.488 E(kin)=       916.140 temperature=   1334.364 |
|   E(poten)=  1068.3477023       grad=    17.0975893      ANGL=    57.1344510 |
|       BOND=     2.1661951       CDIH=   222.1663734      HBDA=     4.1630838 |
|       IMPR=   356.8344650        VDW=     0.0000000   eefxpot=  -769.6886277 |
|      hbond=     0.9530084        noe=   794.8779215       tDB=   399.7408319 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40255 ---- delta_t= 0.0059058 --*
| E(kin)+E(poten)=      1974.264 E(kin)=       930.227 temperature=   1354.881 |
|   E(poten)=  1044.0372113       grad=    16.4674453      ANGL=    38.2381256 |
|       BOND=     3.4850439       CDIH=   262.0480210      HBDA=     2.9224820 |
|       IMPR=   319.5288043        VDW=     0.0000000   eefxpot=  -757.8014804 |
|      hbond=     3.6028706        noe=   773.1671201       tDB=   398.8462243 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059058 --*
| E(kin)+E(poten)=      1988.348 E(kin)=       930.227 temperature=   1354.881 |
|   E(poten)=  1058.1214795       grad=    16.5511531      ANGL=    38.3643648 |
|       BOND=     3.4850439       CDIH=   262.0480210      HBDA=     2.9224820 |
|       IMPR=   322.1863860        VDW=     0.0000000   eefxpot=  -764.1042594 |
|      hbond=     3.6028706        noe=   780.7355898       tDB=   408.8809808 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     85 ---- time=   0.40152 ---- delta_t= 0.0042673 --*
| E(kin)+E(poten)=      1934.961 E(kin)=       891.382 temperature=   1298.304 |
|   E(poten)=  1043.5790788       grad=    18.4497951      ANGL=    65.8853014 |
|       BOND=     2.2033905       CDIH=   263.9642748      HBDA=     1.6564855 |
|       IMPR=   337.0539128        VDW=     0.0000000   eefxpot=  -764.5872944 |
|      hbond=     1.4525599        noe=   726.3844659       tDB=   409.5659823 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0042673 --*
| E(kin)+E(poten)=      1949.038 E(kin)=       891.382 temperature=   1298.304 |
|   E(poten)=  1057.6555072       grad=    18.5399294      ANGL=    66.1028207 |
|       BOND=     2.2033905       CDIH=   263.9642748      HBDA=     1.6564855 |
|       IMPR=   339.8571502        VDW=     0.0000000   eefxpot=  -770.9462761 |
|      hbond=     1.4525599        noe=   733.4947335       tDB=   419.8703682 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     94 ---- time=    0.4018 ---- delta_t= 0.0042886 --*
| E(kin)+E(poten)=      1975.975 E(kin)=       889.133 temperature=   1295.028 |
|   E(poten)=  1086.8417355       grad=    16.3453726      ANGL=    51.0380099 |
|       BOND=     4.2715683       CDIH=   259.5182214      HBDA=     2.3110484 |
|       IMPR=   293.0235913        VDW=     0.0000000   eefxpot=  -720.2352552 |
|      hbond=     3.8044379        noe=   769.0558935       tDB=   424.0542201 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0042886 --*
| E(kin)+E(poten)=      1990.788 E(kin)=       889.133 temperature=   1295.028 |
|   E(poten)=  1101.6542362       grad=    16.4265120      ANGL=    51.2065067 |
|       BOND=     4.2715683       CDIH=   259.5182214      HBDA=     2.3110484 |
|       IMPR=   295.4607206        VDW=     0.0000000   eefxpot=  -726.2255800 |
|      hbond=     3.8044379        noe=   776.5842734       tDB=   434.7230395 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     93 ---- time=   0.40451 ---- delta_t= 0.0048683 --*
| E(kin)+E(poten)=      1914.809 E(kin)=       886.927 temperature=   1291.815 |
|   E(poten)=  1027.8817510       grad=    17.3767995      ANGL=    59.6789472 |
|       BOND=     4.3625696       CDIH=   206.7697704      HBDA=     0.9484626 |
|       IMPR=   290.7925141        VDW=     0.0000000   eefxpot=  -758.4584125 |
|      hbond=     2.5161822        noe=   792.4681406       tDB=   428.8035767 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0048683 --*
| E(kin)+E(poten)=      1929.662 E(kin)=       886.927 temperature=   1291.815 |
|   E(poten)=  1042.7349944       grad=    17.4679923      ANGL=    59.8759806 |
|       BOND=     4.3625696       CDIH=   206.7697704      HBDA=     0.9484626 |
|       IMPR=   293.2110740        VDW=     0.0000000   eefxpot=  -764.7666114 |
|      hbond=     2.5161822        noe=   800.2253970       tDB=   439.5921695 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40315 ---- delta_t= 0.0049351 --*
| E(kin)+E(poten)=      1929.846 E(kin)=       881.262 temperature=   1283.563 |
|   E(poten)=  1048.5838473       grad=    16.9882633      ANGL=    44.0637488 |
|       BOND=     1.5383433       CDIH=   215.5360588      HBDA=     2.3701840 |
|       IMPR=   344.3810874        VDW=     0.0000000   eefxpot=  -831.2927590 |
|      hbond=     2.4821811        noe=   829.4104120       tDB=   440.0945910 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049351 --*
| E(kin)+E(poten)=      1945.132 E(kin)=       881.262 temperature=   1283.563 |
|   E(poten)=  1063.8705603       grad=    17.0839327      ANGL=    44.2092207 |
|       BOND=     1.5383433       CDIH=   215.5360588      HBDA=     2.3701840 |
|       IMPR=   347.2452980        VDW=     0.0000000   eefxpot=  -838.2066041 |
|      hbond=     2.4821811        noe=   837.5289417       tDB=   451.1669368 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40319 ---- delta_t= 0.0048841 --*
| E(kin)+E(poten)=      1962.474 E(kin)=       868.664 temperature=   1265.215 |
|   E(poten)=  1093.8099284       grad=    16.7909574      ANGL=    44.1396870 |
|       BOND=     2.4042337       CDIH=   193.3062165      HBDA=     4.0085459 |
|       IMPR=   340.8173188        VDW=     0.0000000   eefxpot=  -812.2392677 |
|      hbond=     1.4840805        noe=   868.3629226       tDB=   451.5261911 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0048841 --*
| E(kin)+E(poten)=      1978.560 E(kin)=       868.664 temperature=   1265.215 |
|   E(poten)=  1109.8951353       grad=    16.8855461      ANGL=    44.2854133 |
|       BOND=     2.4042337       CDIH=   193.3062165      HBDA=     4.0085459 |
|       IMPR=   343.6519555        VDW=     0.0000000   eefxpot=  -818.9948024 |
|      hbond=     1.4840805        noe=   876.8631014       tDB=   462.8863909 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     94 ---- time=   0.40378 ---- delta_t= 0.0046001 --*
| E(kin)+E(poten)=      2009.394 E(kin)=       863.640 temperature=   1257.897 |
|   E(poten)=  1145.7541783       grad=    17.3014432      ANGL=    45.6021698 |
|       BOND=     4.3174413       CDIH=   217.8140977      HBDA=     2.8499489 |
|       IMPR=   373.0413157        VDW=     0.0000000   eefxpot=  -812.9963108 |
|      hbond=     1.6607273        noe=   852.2232050       tDB=   461.2415833 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0046001 --*
| E(kin)+E(poten)=      2025.833 E(kin)=       863.640 temperature=   1257.897 |
|   E(poten)=  1162.1925724       grad=    17.3989507      ANGL=    45.7527205 |
|       BOND=     4.3174413       CDIH=   217.8140977      HBDA=     2.8499489 |
|       IMPR=   376.1439083        VDW=     0.0000000   eefxpot=  -819.7580185 |
|      hbond=     1.6607273        noe=   860.5657026       tDB=   472.8460443 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     88 ---- time=   0.40218 ---- delta_t= 0.0047573 --*
| E(kin)+E(poten)=      1978.474 E(kin)=       868.969 temperature=   1265.659 |
|   E(poten)=  1109.5048239       grad=    16.6808073      ANGL=    34.2975203 |
|       BOND=     3.9698423       CDIH=   248.7080440      HBDA=     0.4010636 |
|       IMPR=   338.2630792        VDW=     0.0000000   eefxpot=  -813.5796647 |
|      hbond=     4.9968511        noe=   817.1627992       tDB=   475.2852890 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0047573 --*
| E(kin)+E(poten)=      1994.591 E(kin)=       868.969 temperature=   1265.659 |
|   E(poten)=  1125.6215093       grad=    16.7747792      ANGL=    34.4107503 |
|       BOND=     3.9698423       CDIH=   248.7080440      HBDA=     0.4010636 |
|       IMPR=   341.0764055        VDW=     0.0000000   eefxpot=  -820.3461883 |
|      hbond=     4.9968511        noe=   825.1616204       tDB=   487.2431203 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     90 ---- time=   0.40199 ---- delta_t= 0.0052531 --*
| E(kin)+E(poten)=      1979.437 E(kin)=       828.602 temperature=   1206.864 |
|   E(poten)=  1150.8346661       grad=    18.7361541      ANGL=    54.9290289 |
|       BOND=     3.5678117       CDIH=   283.8750226      HBDA=     3.4148221 |
|       IMPR=   344.5543916        VDW=     0.0000000   eefxpot=  -851.2843397 |
|      hbond=     4.3887031        noe=   817.4386827       tDB=   489.9505429 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052531 --*
| E(kin)+E(poten)=      1995.732 E(kin)=       828.602 temperature=   1206.864 |
|   E(poten)=  1167.1299844       grad=    18.8305039      ANGL=    55.1103782 |
|       BOND=     3.5678117       CDIH=   283.8750226      HBDA=     3.4148221 |
|       IMPR=   347.4201381        VDW=     0.0000000   eefxpot=  -858.3646880 |
|      hbond=     4.3887031        noe=   825.4403876       tDB=   502.2774090 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     84 ---- time=   0.40017 ---- delta_t= 0.0045257 --*
| E(kin)+E(poten)=      1934.679 E(kin)=       843.709 temperature=   1228.867 |
|   E(poten)=  1090.9700170       grad=    17.2915510      ANGL=    40.8008549 |
|       BOND=     3.4243460       CDIH=   200.0323199      HBDA=     3.3091135 |
|       IMPR=   353.9907343        VDW=     0.0000000   eefxpot=  -830.6904829 |
|      hbond=     2.7419903        noe=   821.2576427       tDB=   496.1034984 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0045257 --*
| E(kin)+E(poten)=      1951.370 E(kin)=       843.709 temperature=   1228.867 |
|   E(poten)=  1107.6608055       grad=    17.3917162      ANGL=    40.9355572 |
|       BOND=     3.4243460       CDIH=   200.0323199      HBDA=     3.3091135 |
|       IMPR=   356.9348606        VDW=     0.0000000   eefxpot=  -837.5993012 |
|      hbond=     2.7419903        noe=   829.2968445       tDB=   508.5850748 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     90 ---- time=   0.40123 ---- delta_t= 0.0046681 --*
| E(kin)+E(poten)=      1981.368 E(kin)=       828.077 temperature=   1206.099 |
|   E(poten)=  1153.2904079       grad=    17.0040145      ANGL=    41.9623221 |
|       BOND=     2.5243676       CDIH=   218.4944968      HBDA=     2.6285973 |
|       IMPR=   365.9759013        VDW=     0.0000000   eefxpot=  -779.1014742 |
|      hbond=     0.6699402        noe=   791.7987368       tDB=   508.3375201 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0046681 --*
| E(kin)+E(poten)=      1998.610 E(kin)=       828.077 temperature=   1206.099 |
|   E(poten)=  1170.5332292       grad=    17.1024011      ANGL=    42.1008550 |
|       BOND=     2.5243676       CDIH=   218.4944968      HBDA=     2.6285973 |
|       IMPR=   369.0197936        VDW=     0.0000000   eefxpot=  -785.5814119 |
|      hbond=     0.6699402        noe=   799.5496063       tDB=   521.1269843 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     89 ---- time=   0.40333 ---- delta_t=  0.004982 --*
| E(kin)+E(poten)=      1983.416 E(kin)=       813.525 temperature=   1184.905 |
|   E(poten)=  1169.8903479       grad=    18.1195905      ANGL=    44.8928085 |
|       BOND=     2.3474219       CDIH=   259.0052949      HBDA=     0.8769590 |
|       IMPR=   342.0231103        VDW=     0.0000000   eefxpot=  -876.9576300 |
|      hbond=     0.3371180        noe=   873.1438230       tDB=   524.2214424 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004982 --*
| E(kin)+E(poten)=      2000.851 E(kin)=       813.525 temperature=   1184.905 |
|   E(poten)=  1187.3257458       grad=    18.2105687      ANGL=    45.0410224 |
|       BOND=     2.3474219       CDIH=   259.0052949      HBDA=     0.8769590 |
|       IMPR=   344.8677414        VDW=     0.0000000   eefxpot=  -884.2513505 |
|      hbond=     0.3371180        noe=   881.6909321       tDB=   537.4106066 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40061 ---- delta_t=  0.004942 --*
| E(kin)+E(poten)=      1999.693 E(kin)=       815.002 temperature=   1187.055 |
|   E(poten)=  1184.6915093       grad=    17.6203811      ANGL=    41.1338245 |
|       BOND=     2.4841655       CDIH=   277.5663313      HBDA=     3.5878988 |
|       IMPR=   315.4712633        VDW=     0.0000000   eefxpot=  -857.8669022 |
|      hbond=     3.4026755        noe=   854.3058616       tDB=   544.6063911 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004942 --*
| E(kin)+E(poten)=      2017.383 E(kin)=       815.002 temperature=   1187.055 |
|   E(poten)=  1202.3806571       grad=    17.7084527      ANGL=    41.2696268 |
|       BOND=     2.4841655       CDIH=   277.5663313      HBDA=     3.5878988 |
|       IMPR=   318.0950479        VDW=     0.0000000   eefxpot=  -865.0018086 |
|      hbond=     3.4026755        noe=   862.6684392       tDB=   558.3082807 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40079 ---- delta_t= 0.0050496 --*
| E(kin)+E(poten)=      1943.479 E(kin)=       808.332 temperature=   1177.341 |
|   E(poten)=  1135.1465107       grad=    18.5530755      ANGL=    46.3070523 |
|       BOND=     5.4661333       CDIH=   273.3777093      HBDA=     2.7421722 |
|       IMPR=   362.3857082        VDW=     0.0000000   eefxpot=  -920.2993008 |
|      hbond=     1.3060467        noe=   809.1626666       tDB=   554.6983229 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050496 --*
| E(kin)+E(poten)=      1960.868 E(kin)=       808.332 temperature=   1177.341 |
|   E(poten)=  1152.5354235       grad=    18.6491005      ANGL=    46.4599309 |
|       BOND=     5.4661333       CDIH=   273.3777093      HBDA=     2.7421722 |
|       IMPR=   365.3996933        VDW=     0.0000000   eefxpot=  -927.9534887 |
|      hbond=     1.3060467        noe=   817.0831411       tDB=   568.6540855 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     88 ---- time=   0.40071 ---- delta_t= 0.0048168 --*
| E(kin)+E(poten)=      1932.174 E(kin)=       780.399 temperature=   1136.656 |
|   E(poten)=  1151.7752825       grad=    18.0316788      ANGL=    58.6952533 |
|       BOND=     1.3271444       CDIH=   192.7028325      HBDA=     0.8698731 |
|       IMPR=   389.4786906        VDW=     0.0000000   eefxpot=  -886.7830952 |
|      hbond=     0.3163092        noe=   834.3238197       tDB=   560.8444550 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0048168 --*
| E(kin)+E(poten)=      1950.509 E(kin)=       780.399 temperature=   1136.656 |
|   E(poten)=  1170.1106562       grad=    18.1398616      ANGL=    58.8890324 |
|       BOND=     1.3271444       CDIH=   192.7028325      HBDA=     0.8698731 |
|       IMPR=   392.7179655        VDW=     0.0000000   eefxpot=  -894.1584261 |
|      hbond=     0.3163092        noe=   842.4909444       tDB=   574.9549808 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     85 ---- time=   0.40175 ---- delta_t=  0.004563 --*
| E(kin)+E(poten)=      1947.022 E(kin)=       766.725 temperature=   1116.740 |
|   E(poten)=  1180.2971223       grad=    17.8895867      ANGL=    46.1001761 |
|       BOND=     2.7691402       CDIH=   262.2008809      HBDA=     2.9596979 |
|       IMPR=   325.0962638        VDW=     0.0000000   eefxpot=  -873.1121892 |
|      hbond=     3.1135143        noe=   836.2639557       tDB=   574.9056826 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004563 --*
| E(kin)+E(poten)=      1965.267 E(kin)=       766.725 temperature=   1116.740 |
|   E(poten)=  1198.5418814       grad=    17.9828128      ANGL=    46.2523732 |
|       BOND=     2.7691402       CDIH=   262.2008809      HBDA=     2.9596979 |
|       IMPR=   327.8001251        VDW=     0.0000000   eefxpot=  -880.3739591 |
|      hbond=     3.1135143        noe=   844.4503175       tDB=   589.3697914 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     88 ---- time=    0.4042 ---- delta_t= 0.0051279 --*
| E(kin)+E(poten)=      1933.317 E(kin)=       777.527 temperature=   1132.472 |
|   E(poten)=  1155.7904673       grad=    17.7006259      ANGL=    45.9013692 |
|       BOND=     3.0734078       CDIH=   279.5276925      HBDA=     1.3552038 |
|       IMPR=   318.1422994        VDW=     0.0000000   eefxpot=  -933.8030667 |
|      hbond=     0.5303745        noe=   856.3478098       tDB=   584.7153769 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051279 --*
| E(kin)+E(poten)=      1951.442 E(kin)=       777.527 temperature=   1132.472 |
|   E(poten)=  1173.9151537       grad=    17.7927260      ANGL=    46.0529082 |
|       BOND=     3.0734078       CDIH=   279.5276925      HBDA=     1.3552038 |
|       IMPR=   320.7883252        VDW=     0.0000000   eefxpot=  -941.5696133 |
|      hbond=     0.5303745        noe=   864.7302327       tDB=   599.4266223 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     85 ---- time=   0.40067 ---- delta_t= 0.0043983 --*
| E(kin)+E(poten)=      1964.461 E(kin)=       765.779 temperature=   1115.362 |
|   E(poten)=  1198.6821054       grad=    18.1803424      ANGL=    45.5035053 |
|       BOND=     3.1328215       CDIH=   274.4210726      HBDA=     1.0245138 |
|       IMPR=   351.6226322        VDW=     0.0000000   eefxpot=  -940.4529910 |
|      hbond=     4.1050989        noe=   860.2795158       tDB=   599.0459364 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0043983 --*
| E(kin)+E(poten)=      1983.206 E(kin)=       765.779 temperature=   1115.362 |
|   E(poten)=  1217.4272194       grad=    18.2751665      ANGL=    45.6537335 |
|       BOND=     3.1328215       CDIH=   274.4210726      HBDA=     1.0245138 |
|       IMPR=   354.5471370        VDW=     0.0000000   eefxpot=  -948.2748976 |
|      hbond=     4.1050989        noe=   868.7004409       tDB=   614.1172988 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     88 ---- time=   0.40559 ---- delta_t= 0.0053356 --*
| E(kin)+E(poten)=      1939.506 E(kin)=       745.705 temperature=   1086.124 |
|   E(poten)=  1193.8017345       grad=    17.5514374      ANGL=    49.5179935 |
|       BOND=     2.0800163       CDIH=   260.2985833      HBDA=     2.3628350 |
|       IMPR=   337.0183914        VDW=     0.0000000   eefxpot=  -910.8618079 |
|      hbond=     2.0304549        noe=   835.0229692       tDB=   616.3322988 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053356 --*
| E(kin)+E(poten)=      1958.578 E(kin)=       745.705 temperature=   1086.124 |
|   E(poten)=  1212.8734560       grad=    17.6401801      ANGL=    49.6814765 |
|       BOND=     2.0800163       CDIH=   260.2985833      HBDA=     2.3628350 |
|       IMPR=   339.8213951        VDW=     0.0000000   eefxpot=  -918.4375043 |
|      hbond=     2.0304549        noe=   843.1972024       tDB=   631.8389968 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40105 ---- delta_t= 0.0052487 --*
| E(kin)+E(poten)=      1994.759 E(kin)=       729.024 temperature=   1061.828 |
|   E(poten)=  1265.7344971       grad=    18.7774507      ANGL=    52.8035448 |
|       BOND=     2.0009729       CDIH=   272.3513054      HBDA=     4.3563104 |
|       IMPR=   347.4323944        VDW=     0.0000000   eefxpot=  -920.4556116 |
|      hbond=     1.1952765        noe=   864.1226268       tDB=   641.9276776 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052487 --*
| E(kin)+E(poten)=      2014.776 E(kin)=       729.024 temperature=   1061.828 |
|   E(poten)=  1285.7515449       grad=    18.8739586      ANGL=    52.9778744 |
|       BOND=     2.0009729       CDIH=   272.3513054      HBDA=     4.3563104 |
|       IMPR=   350.3219907        VDW=     0.0000000   eefxpot=  -928.1110439 |
|      hbond=     1.1952765        noe=   872.5808056       tDB=   658.0780530 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     85 ---- time=   0.40349 ---- delta_t= 0.0057285 --*
| E(kin)+E(poten)=      1977.561 E(kin)=       736.762 temperature=   1073.099 |
|   E(poten)=  1240.7982226       grad=    18.4029678      ANGL=    46.0475056 |
|       BOND=     4.4392636       CDIH=   320.2383745      HBDA=     0.4552282 |
|       IMPR=   347.4624974        VDW=     0.0000000   eefxpot=  -979.0220620 |
|      hbond=     1.0106894        noe=   849.5793936       tDB=   650.5873323 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057285 --*
| E(kin)+E(poten)=      1997.145 E(kin)=       736.762 temperature=   1073.099 |
|   E(poten)=  1260.3825273       grad=    18.4941159      ANGL=    46.1995281 |
|       BOND=     4.4392636       CDIH=   320.2383745      HBDA=     0.4552282 |
|       IMPR=   350.3524054        VDW=     0.0000000   eefxpot=  -987.1647644 |
|      hbond=     1.0106894        noe=   857.8961308       tDB=   666.9556717 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40317 ---- delta_t= 0.0049249 --*
| E(kin)+E(poten)=      1977.915 E(kin)=       725.570 temperature=   1056.797 |
|   E(poten)=  1252.3450408       grad=    17.9747713      ANGL=    52.0564411 |
|       BOND=     1.3669364       CDIH=   269.8864489      HBDA=     1.8624385 |
|       IMPR=   343.3584790        VDW=     0.0000000   eefxpot=  -927.1842797 |
|      hbond=     0.5761961        noe=   838.3734658       tDB=   672.0489147 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049249 --*
| E(kin)+E(poten)=      1998.346 E(kin)=       725.570 temperature=   1056.797 |
|   E(poten)=  1272.7759941       grad=    18.0732476      ANGL=    52.2283041 |
|       BOND=     1.3669364       CDIH=   269.8864489      HBDA=     1.8624385 |
|       IMPR=   346.2141862        VDW=     0.0000000   eefxpot=  -934.8956573 |
|      hbond=     0.5761961        noe=   846.5799791       tDB=   688.9571619 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40408 ---- delta_t= 0.0043576 --*
| E(kin)+E(poten)=      1977.292 E(kin)=       714.570 temperature=   1040.776 |
|   E(poten)=  1262.7220934       grad=    18.4701251      ANGL=    44.2939564 |
|       BOND=     2.9491061       CDIH=   276.9169374      HBDA=     1.6763073 |
|       IMPR=   378.7997227        VDW=     0.0000000   eefxpot=  -961.3381590 |
|      hbond=     4.0908256        noe=   828.4123959       tDB=   686.9210010 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0043576 --*
| E(kin)+E(poten)=      1997.985 E(kin)=       714.570 temperature=   1040.776 |
|   E(poten)=  1283.4148095       grad=    18.5712139      ANGL=    44.4401865 |
|       BOND=     2.9491061       CDIH=   276.9169374      HBDA=     1.6763073 |
|       IMPR=   381.9502068        VDW=     0.0000000   eefxpot=  -969.3336256 |
|      hbond=     4.0908256        noe=   836.5213646       tDB=   704.2035008 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     88 ---- time=   0.40433 ---- delta_t=  0.004785 --*
| E(kin)+E(poten)=      1992.188 E(kin)=       717.912 temperature=   1045.644 |
|   E(poten)=  1274.2752041       grad=    18.4053258      ANGL=    46.0715844 |
|       BOND=     7.0757326       CDIH=   285.3406105      HBDA=     3.4167945 |
|       IMPR=   339.3430443        VDW=     0.0000000   eefxpot=  -980.1217018 |
|      hbond=     1.7618873        noe=   862.8006969       tDB=   708.5865555 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004785 --*
| E(kin)+E(poten)=      2013.284 E(kin)=       717.912 temperature=   1045.644 |
|   E(poten)=  1295.3714572       grad=    18.5096980      ANGL=    46.2236880 |
|       BOND=     7.0757326       CDIH=   285.3406105      HBDA=     3.4167945 |
|       IMPR=   342.1653844        VDW=     0.0000000   eefxpot=  -988.2734435 |
|      hbond=     1.7618873        noe=   871.2467103       tDB=   726.4140931 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=   0.40134 ---- delta_t= 0.0046836 --*
| E(kin)+E(poten)=      1992.371 E(kin)=       703.217 temperature=   1024.240 |
|   E(poten)=  1289.1540573       grad=    18.7366715      ANGL=    47.6598745 |
|       BOND=     1.6186604       CDIH=   256.9324517      HBDA=     3.2077586 |
|       IMPR=   371.0354435        VDW=     0.0000000   eefxpot=  -997.5953094 |
|      hbond=     1.7886836        noe=   884.2363010       tDB=   720.2701935 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0046836 --*
| E(kin)+E(poten)=      2014.094 E(kin)=       703.217 temperature=   1024.240 |
|   E(poten)=  1310.8772535       grad=    18.8474784      ANGL=    47.8172252 |
|       BOND=     1.6186604       CDIH=   256.9324517      HBDA=     3.2077586 |
|       IMPR=   374.1213968        VDW=     0.0000000   eefxpot= -1005.8924480 |
|      hbond=     1.7886836        noe=   892.8917661       tDB=   738.3917592 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40242 ---- delta_t=  0.004737 --*
| E(kin)+E(poten)=      1972.372 E(kin)=       700.703 temperature=   1020.578 |
|   E(poten)=  1271.6690952       grad=    17.4343974      ANGL=    44.2175801 |
|       BOND=     2.9177651       CDIH=   273.4005379      HBDA=     1.6531812 |
|       IMPR=   309.6114144        VDW=     0.0000000   eefxpot= -1044.2962480 |
|      hbond=     2.2392814        noe=   943.0459554       tDB=   738.8796276 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004737 --*
| E(kin)+E(poten)=      1994.228 E(kin)=       700.703 temperature=   1020.578 |
|   E(poten)=  1293.5256021       grad=    17.5260775      ANGL=    44.3635617 |
|       BOND=     2.9177651       CDIH=   273.4005379      HBDA=     1.6531812 |
|       IMPR=   312.1864599        VDW=     0.0000000   eefxpot= -1052.9816848 |
|      hbond=     2.2392814        noe=   952.2771799       tDB=   757.4693197 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     85 ---- time=   0.40005 ---- delta_t= 0.0055976 --*
| E(kin)+E(poten)=      1991.695 E(kin)=       685.675 temperature=    998.689 |
|   E(poten)=  1306.0203827       grad=    19.4752068      ANGL=    43.6748936 |
|       BOND=     5.8420253       CDIH=   298.8040500      HBDA=     1.7415370 |
|       IMPR=   351.1412612        VDW=     0.0000000   eefxpot= -1024.0336559 |
|      hbond=     1.1042541        noe=   876.9006011       tDB=   750.8454163 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055976 --*
| E(kin)+E(poten)=      2013.717 E(kin)=       685.675 temperature=    998.689 |
|   E(poten)=  1328.0424682       grad=    19.5738919      ANGL=    43.8190836 |
|       BOND=     5.8420253       CDIH=   298.8040500      HBDA=     1.7415370 |
|       IMPR=   354.0617414        VDW=     0.0000000   eefxpot= -1032.5506555 |
|      hbond=     1.1042541        noe=   885.4842488       tDB=   769.7361836 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=   0.40246 ---- delta_t= 0.0049629 --*
| E(kin)+E(poten)=      1989.358 E(kin)=       676.524 temperature=    985.361 |
|   E(poten)=  1312.8343107       grad=    18.3947571      ANGL=    47.0384791 |
|       BOND=     4.7819785       CDIH=   294.0499511      HBDA=     2.6101695 |
|       IMPR=   326.8948329        VDW=     0.0000000   eefxpot= -1022.8151014 |
|      hbond=     2.8150825        noe=   890.0223403       tDB=   767.4365784 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049629 --*
| E(kin)+E(poten)=      2011.746 E(kin)=       676.524 temperature=    985.361 |
|   E(poten)=  1335.2222153       grad=    18.4922570      ANGL=    47.1937720 |
|       BOND=     4.7819785       CDIH=   294.0499511      HBDA=     2.6101695 |
|       IMPR=   329.6136806        VDW=     0.0000000   eefxpot= -1031.3220531 |
|      hbond=     2.8150825        noe=   898.7347731       tDB=   786.7448611 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     86 ---- time=   0.40103 ---- delta_t= 0.0050415 --*
| E(kin)+E(poten)=      1984.601 E(kin)=       670.072 temperature=    975.964 |
|   E(poten)=  1314.5286934       grad=    18.2343617      ANGL=    42.7704694 |
|       BOND=     2.2492221       CDIH=   288.1773865      HBDA=     4.7530128 |
|       IMPR=   307.8299407        VDW=     0.0000000   eefxpot= -1020.2606406 |
|      hbond=     1.2573578        noe=   891.2994149       tDB=   796.4525300 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050415 --*
| E(kin)+E(poten)=      2007.580 E(kin)=       670.072 temperature=    975.964 |
|   E(poten)=  1337.5079255       grad=    18.3338675      ANGL=    42.9116742 |
|       BOND=     2.2492221       CDIH=   288.1773865      HBDA=     4.7530128 |
|       IMPR=   310.3901311        VDW=     0.0000000   eefxpot= -1028.7460450 |
|      hbond=     1.2573578        noe=   900.0244840       tDB=   816.4907021 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40216 ---- delta_t= 0.0050616 --*
| E(kin)+E(poten)=      2020.200 E(kin)=       663.740 temperature=    966.741 |
|   E(poten)=  1356.4603849       grad=    18.9284820      ANGL=    48.2552811 |
|       BOND=     4.0510978       CDIH=   261.7601854      HBDA=     4.7935035 |
|       IMPR=   378.0776800        VDW=     0.0000000   eefxpot= -1038.2798792 |
|      hbond=     4.8638780        noe=   882.7826182       tDB=   810.1560201 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050616 --*
| E(kin)+E(poten)=      2043.892 E(kin)=       663.740 temperature=    966.741 |
|   E(poten)=  1380.1527771       grad=    19.0426692      ANGL=    48.4145947 |
|       BOND=     4.0510978       CDIH=   261.7601854      HBDA=     4.7935035 |
|       IMPR=   381.2222131        VDW=     0.0000000   eefxpot= -1046.9154205 |
|      hbond=     4.8638780        noe=   891.4236328       tDB=   830.5390923 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40271 ---- delta_t= 0.0048416 --*
| E(kin)+E(poten)=      2047.806 E(kin)=       645.321 temperature=    939.914 |
|   E(poten)=  1402.4844642       grad=    18.6479161      ANGL=    46.5337071 |
|       BOND=     2.1790818       CDIH=   315.5908503      HBDA=     2.4668176 |
|       IMPR=   333.2733412        VDW=     0.0000000   eefxpot= -1053.9997431 |
|      hbond=     3.0268197        noe=   916.5885901       tDB=   836.8249994 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0048416 --*
| E(kin)+E(poten)=      2071.991 E(kin)=       645.321 temperature=    939.914 |
|   E(poten)=  1426.6699191       grad=    18.7451058      ANGL=    46.6873363 |
|       BOND=     2.1790818       CDIH=   315.5908503      HBDA=     2.4668176 |
|       IMPR=   336.0451876        VDW=     0.0000000   eefxpot= -1062.7658973 |
|      hbond=     3.0268197        noe=   925.5608641       tDB=   857.8788589 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=   0.40426 ---- delta_t= 0.0052453 --*
| E(kin)+E(poten)=      2014.628 E(kin)=       649.990 temperature=    946.715 |
|   E(poten)=  1364.6376133       grad=    19.0889791      ANGL=    46.2174577 |
|       BOND=     5.3989873       CDIH=   283.5373918      HBDA=     3.4863946 |
|       IMPR=   331.8275331        VDW=     0.0000000   eefxpot= -1081.0173107 |
|      hbond=     3.7859405        noe=   923.2485819       tDB=   848.1526371 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052453 --*
| E(kin)+E(poten)=      2038.926 E(kin)=       649.990 temperature=    946.715 |
|   E(poten)=  1388.9355453       grad=    19.1974321      ANGL=    46.3700405 |
|       BOND=     5.3989873       CDIH=   283.5373918      HBDA=     3.4863946 |
|       IMPR=   334.5873695        VDW=     0.0000000   eefxpot= -1090.0082190 |
|      hbond=     3.7859405        noe=   932.2861723       tDB=   869.4914678 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40017 ---- delta_t= 0.0064787 --*
| E(kin)+E(poten)=      1995.866 E(kin)=       631.677 temperature=    920.041 |
|   E(poten)=  1364.1891599       grad=    19.3834868      ANGL=    48.6250459 |
|       BOND=     3.4790691       CDIH=   315.9407258      HBDA=     1.0399899 |
|       IMPR=   315.6812781        VDW=     0.0000000   eefxpot= -1101.9663243 |
|      hbond=     0.2116362        noe=   898.5758604       tDB=   882.6018787 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064787 --*
| E(kin)+E(poten)=      2020.489 E(kin)=       631.677 temperature=    920.041 |
|   E(poten)=  1388.8119252       grad=    19.4932541      ANGL=    48.7855790 |
|       BOND=     3.4790691       CDIH=   315.9407258      HBDA=     1.0399899 |
|       IMPR=   318.3068318        VDW=     0.0000000   eefxpot= -1111.1314916 |
|      hbond=     0.2116362        noe=   907.3718260       tDB=   904.8077590 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40329 ---- delta_t= 0.0055323 --*
| E(kin)+E(poten)=      2006.597 E(kin)=       634.372 temperature=    923.966 |
|   E(poten)=  1372.2256816       grad=    18.1461176      ANGL=    40.6810354 |
|       BOND=     1.9672597       CDIH=   314.5584409      HBDA=     3.4570805 |
|       IMPR=   311.1776022        VDW=     0.0000000   eefxpot= -1099.4752613 |
|      hbond=     1.9435359        noe=   892.2247374       tDB=   905.6912510 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055323 --*
| E(kin)+E(poten)=      2031.696 E(kin)=       634.372 temperature=    923.966 |
|   E(poten)=  1397.3240439       grad=    18.2474653      ANGL=    40.8153419 |
|       BOND=     1.9672597       CDIH=   314.5584409      HBDA=     3.4570805 |
|       IMPR=   313.7656971        VDW=     0.0000000   eefxpot= -1108.6197056 |
|      hbond=     1.9435359        noe=   900.9587980       tDB=   928.4775956 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40423 ---- delta_t= 0.0061634 --*
| E(kin)+E(poten)=      2001.759 E(kin)=       615.729 temperature=    896.813 |
|   E(poten)=  1386.0299546       grad=    18.9631554      ANGL=    44.9272652 |
|       BOND=     4.9085013       CDIH=   287.9143546      HBDA=     1.9292143 |
|       IMPR=   361.7282970        VDW=     0.0000000   eefxpot= -1160.4373575 |
|      hbond=     0.6587445        noe=   917.6793042       tDB=   926.7216311 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061634 --*
| E(kin)+E(poten)=      2027.562 E(kin)=       615.729 temperature=    896.813 |
|   E(poten)=  1411.8337709       grad=    19.0691462      ANGL=    45.0755890 |
|       BOND=     4.9085013       CDIH=   287.9143546      HBDA=     1.9292143 |
|       IMPR=   364.7368146        VDW=     0.0000000   eefxpot= -1170.0887898 |
|      hbond=     0.6587445        noe=   926.6619620       tDB=   950.0373806 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=    0.4025 ---- delta_t= 0.0059606 --*
| E(kin)+E(poten)=      2049.050 E(kin)=       603.955 temperature=    879.665 |
|   E(poten)=  1445.0950629       grad=    19.3452698      ANGL=    45.8466093 |
|       BOND=     3.0219041       CDIH=   312.9768089      HBDA=     3.1512038 |
|       IMPR=   335.7676557        VDW=     0.0000000   eefxpot= -1093.8561213 |
|      hbond=     1.7143494        noe=   886.2669799       tDB=   950.2056730 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059606 --*
| E(kin)+E(poten)=      2075.479 E(kin)=       603.955 temperature=    879.665 |
|   E(poten)=  1471.5234274       grad=    19.4601713      ANGL=    45.9979709 |
|       BOND=     3.0219041       CDIH=   312.9768089      HBDA=     3.1512038 |
|       IMPR=   338.5602341        VDW=     0.0000000   eefxpot= -1102.9537188 |
|      hbond=     1.7143494        noe=   894.9425366       tDB=   974.1121384 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40205 ---- delta_t= 0.0054931 --*
| E(kin)+E(poten)=      2033.250 E(kin)=       597.744 temperature=    870.619 |
|   E(poten)=  1435.5060182       grad=    18.9839385      ANGL=    44.9892603 |
|       BOND=     1.1782821       CDIH=   288.4157132      HBDA=     1.5585382 |
|       IMPR=   344.7265612        VDW=     0.0000000   eefxpot= -1166.4461609 |
|      hbond=     0.5146606        noe=   943.8197065       tDB=   976.7494571 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054931 --*
| E(kin)+E(poten)=      2060.378 E(kin)=       597.744 temperature=    870.619 |
|   E(poten)=  1462.6336190       grad=    19.0928730      ANGL=    45.1377924 |
|       BOND=     1.1782821       CDIH=   288.4157132      HBDA=     1.5585382 |
|       IMPR=   347.5937356        VDW=     0.0000000   eefxpot= -1176.1477765 |
|      hbond=     0.5146606        noe=   953.0587712       tDB=  1001.3239022 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40488 ---- delta_t= 0.0060318 --*
| E(kin)+E(poten)=      2032.545 E(kin)=       592.319 temperature=    862.716 |
|   E(poten)=  1440.2262742       grad=    19.1059042      ANGL=    50.3425176 |
|       BOND=     3.6342372       CDIH=   284.4559060      HBDA=     0.9995372 |
|       IMPR=   327.3845214        VDW=     0.0000000   eefxpot= -1197.0277911 |
|      hbond=     1.5429210        noe=   974.6390479       tDB=   994.2553769 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060318 --*
| E(kin)+E(poten)=      2060.033 E(kin)=       592.319 temperature=    862.716 |
|   E(poten)=  1467.7146550       grad=    19.2125213      ANGL=    50.5087165 |
|       BOND=     3.6342372       CDIH=   284.4559060      HBDA=     0.9995372 |
|       IMPR=   330.1073511        VDW=     0.0000000   eefxpot= -1206.9833713 |
|      hbond=     1.5429210        noe=   984.1790392       tDB=  1019.2703181 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40396 ---- delta_t= 0.0055839 --*
| E(kin)+E(poten)=      2046.143 E(kin)=       593.095 temperature=    863.847 |
|   E(poten)=  1453.0475053       grad=    19.0970771      ANGL=    41.9949173 |
|       BOND=     2.5152443       CDIH=   272.6045512      HBDA=     0.6164612 |
|       IMPR=   344.3499452        VDW=     0.0000000   eefxpot= -1191.6981318 |
|      hbond=     1.3682789        noe=   974.5288317       tDB=  1006.7674073 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055839 --*
| E(kin)+E(poten)=      2074.104 E(kin)=       593.095 temperature=    863.847 |
|   E(poten)=  1481.0080262       grad=    19.2055943      ANGL=    42.1335609 |
|       BOND=     2.5152443       CDIH=   272.6045512      HBDA=     0.6164612 |
|       IMPR=   347.2139276        VDW=     0.0000000   eefxpot= -1201.6095677 |
|      hbond=     1.3682789        noe=   984.0685768       tDB=  1032.0969930 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40458 ---- delta_t= 0.0056999 --*
| E(kin)+E(poten)=      2054.447 E(kin)=       570.065 temperature=    830.304 |
|   E(poten)=  1484.3814516       grad=    19.4025722      ANGL=    50.5980047 |
|       BOND=     2.1570612       CDIH=   284.9343162      HBDA=     0.6445905 |
|       IMPR=   346.2248573        VDW=     0.0000000   eefxpot= -1187.1559229 |
|      hbond=     0.8993478        noe=   956.1001828       tDB=  1029.9790141 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056999 --*
| E(kin)+E(poten)=      2082.892 E(kin)=       570.065 temperature=    830.304 |
|   E(poten)=  1512.8269555       grad=    19.5133138      ANGL=    50.7650528 |
|       BOND=     2.1570612       CDIH=   284.9343162      HBDA=     0.6445905 |
|       IMPR=   349.1044670        VDW=     0.0000000   eefxpot= -1197.0296960 |
|      hbond=     0.8993478        noe=   965.4594422       tDB=  1055.8923739 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40201 ---- delta_t= 0.0060728 --*
| E(kin)+E(poten)=      2059.900 E(kin)=       562.793 temperature=    819.712 |
|   E(poten)=  1497.1069601       grad=    19.3607589      ANGL=    50.1217294 |
|       BOND=     3.6902399       CDIH=   303.3498933      HBDA=     0.5324488 |
|       IMPR=   319.1347716        VDW=     0.0000000   eefxpot= -1195.5200410 |
|      hbond=     7.6858471        noe=   946.2747574       tDB=  1061.8373135 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060728 --*
| E(kin)+E(poten)=      2088.755 E(kin)=       562.793 temperature=    819.712 |
|   E(poten)=  1525.9614809       grad=    19.4695485      ANGL=    50.2872052 |
|       BOND=     3.6902399       CDIH=   303.3498933      HBDA=     0.5324488 |
|       IMPR=   321.7890266        VDW=     0.0000000   eefxpot= -1205.4632228 |
|      hbond=     7.6858471        noe=   955.5374708       tDB=  1088.5525719 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40195 ---- delta_t= 0.0051022 --*
| E(kin)+E(poten)=      2039.880 E(kin)=       565.623 temperature=    823.834 |
|   E(poten)=  1474.2567067       grad=    18.6729063      ANGL=    39.3968404 |
|       BOND=     3.3555560       CDIH=   300.7535185      HBDA=     1.8071742 |
|       IMPR=   342.0146543        VDW=     0.0000000   eefxpot= -1211.1054876 |
|      hbond=     0.9350293        noe=   914.6261811       tDB=  1082.4732405 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051022 --*
| E(kin)+E(poten)=      2068.969 E(kin)=       565.623 temperature=    823.834 |
|   E(poten)=  1503.3454384       grad=    18.7829108      ANGL=    39.5269070 |
|       BOND=     3.3555560       CDIH=   300.7535185      HBDA=     1.8071742 |
|       IMPR=   344.8592529        VDW=     0.0000000   eefxpot= -1221.1784739 |
|      hbond=     0.9350293        noe=   923.5790415       tDB=  1109.7074330 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=   0.40016 ---- delta_t= 0.0055568 --*
| E(kin)+E(poten)=      2064.010 E(kin)=       543.157 temperature=    791.112 |
|   E(poten)=  1520.8522476       grad=    18.9858695      ANGL=    47.7208476 |
|       BOND=     1.7701107       CDIH=   340.8143786      HBDA=     1.9920727 |
|       IMPR=   278.1427291        VDW=     0.0000000   eefxpot= -1178.2575485 |
|      hbond=     1.1543649        noe=   913.7301097       tDB=  1113.7851829 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055568 --*
| E(kin)+E(poten)=      2093.648 E(kin)=       543.157 temperature=    791.112 |
|   E(poten)=  1550.4901786       grad=    19.0889930      ANGL=    47.8783921 |
|       BOND=     1.7701107       CDIH=   340.8143786      HBDA=     1.9920727 |
|       IMPR=   280.4560225        VDW=     0.0000000   eefxpot= -1188.0570333 |
|      hbond=     1.1543649        noe=   922.6744170       tDB=  1141.8074534 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40299 ---- delta_t= 0.0055565 --*
| E(kin)+E(poten)=      2155.681 E(kin)=       539.137 temperature=    785.257 |
|   E(poten)=  1616.5433517       grad=    20.1057599      ANGL=    50.3792678 |
|       BOND=     1.6067585       CDIH=   337.1869446      HBDA=     2.1425000 |
|       IMPR=   349.0419430        VDW=     0.0000000   eefxpot= -1234.0971090 |
|      hbond=     0.8321503        noe=   976.6101687       tDB=  1132.8407278 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055565 --*
| E(kin)+E(poten)=      2186.548 E(kin)=       539.137 temperature=    785.257 |
|   E(poten)=  1647.4102253       grad=    20.2198092      ANGL=    50.5455959 |
|       BOND=     1.6067585       CDIH=   337.1869446      HBDA=     2.1425000 |
|       IMPR=   351.9449633        VDW=     0.0000000   eefxpot= -1244.3612307 |
|      hbond=     0.8321503        noe=   986.1705029       tDB=  1161.3420405 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40419 ---- delta_t= 0.0056969 --*
| E(kin)+E(poten)=      2106.209 E(kin)=       529.688 temperature=    771.494 |
|   E(poten)=  1576.5207604       grad=    19.0385222      ANGL=    39.6712186 |
|       BOND=     1.6825775       CDIH=   317.2423800      HBDA=     3.5367461 |
|       IMPR=   301.3058808        VDW=     0.0000000   eefxpot= -1268.0704084 |
|      hbond=     0.9199363        noe=  1016.3213777       tDB=  1163.9110517 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056969 --*
| E(kin)+E(poten)=      2137.531 E(kin)=       529.688 temperature=    771.494 |
|   E(poten)=  1607.8425119       grad=    19.1510232      ANGL=    39.8021883 |
|       BOND=     1.6825775       CDIH=   317.2423800      HBDA=     3.5367461 |
|       IMPR=   303.8118568        VDW=     0.0000000   eefxpot= -1278.6170128 |
|      hbond=     0.9199363        noe=  1026.2694273       tDB=  1193.1944125 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40324 ---- delta_t= 0.0064211 --*
| E(kin)+E(poten)=      2114.163 E(kin)=       525.559 temperature=    765.480 |
|   E(poten)=  1588.6042059       grad=    19.3163340      ANGL=    43.6290421 |
|       BOND=     1.2911864       CDIH=   337.6171370      HBDA=     2.1958741 |
|       IMPR=   328.5830224        VDW=     0.0000000   eefxpot= -1297.2626807 |
|      hbond=     0.7087007        noe=   977.5400687       tDB=  1194.3018553 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064211 --*
| E(kin)+E(poten)=      2145.867 E(kin)=       525.559 temperature=    765.480 |
|   E(poten)=  1620.3083612       grad=    19.4248213      ANGL=    43.7730811 |
|       BOND=     1.2911864       CDIH=   337.6171370      HBDA=     2.1958741 |
|       IMPR=   331.3158726        VDW=     0.0000000   eefxpot= -1308.0521138 |
|      hbond=     0.7087007        noe=   987.1089701       tDB=  1224.3496531 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40188 ---- delta_t= 0.0084632 --*
| E(kin)+E(poten)=      2155.864 E(kin)=       523.734 temperature=    762.822 |
|   E(poten)=  1632.1298640       grad=    19.2146747      ANGL=    41.3236104 |
|       BOND=     2.3327942       CDIH=   374.3995001      HBDA=     0.4325568 |
|       IMPR=   277.5405498        VDW=     0.0000000   eefxpot= -1243.7206036 |
|      hbond=     0.6777133        noe=   953.4081828       tDB=  1225.7355602 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0084632 --*
| E(kin)+E(poten)=      2188.136 E(kin)=       523.734 temperature=    762.822 |
|   E(poten)=  1664.4017388       grad=    19.3176473      ANGL=    41.4600394 |
|       BOND=     2.3327942       CDIH=   374.3995001      HBDA=     0.4325568 |
|       IMPR=   279.8489055        VDW=     0.0000000   eefxpot= -1254.0648564 |
|      hbond=     0.6777133        noe=   962.7409758       tDB=  1256.5741100 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40099 ---- delta_t= 0.0071906 --*
| E(kin)+E(poten)=      2151.533 E(kin)=       509.363 temperature=    741.891 |
|   E(poten)=  1642.1699818       grad=    19.9648371      ANGL=    47.3798265 |
|       BOND=     5.0801700       CDIH=   325.3163171      HBDA=     3.0556567 |
|       IMPR=   323.9019530        VDW=     0.0000000   eefxpot= -1289.4003578 |
|      hbond=     3.0383839        noe=   975.7400285       tDB=  1248.0580039 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071906 --*
| E(kin)+E(poten)=      2184.611 E(kin)=       509.363 temperature=    741.891 |
|   E(poten)=  1675.2479432       grad=    20.0793512      ANGL=    47.5362498 |
|       BOND=     5.0801700       CDIH=   325.3163171      HBDA=     3.0556567 |
|       IMPR=   326.5958595        VDW=     0.0000000   eefxpot= -1300.1243561 |
|      hbond=     3.0383839        noe=   985.2912063       tDB=  1279.4584559 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40456 ---- delta_t=   0.00644 --*
| E(kin)+E(poten)=      2144.548 E(kin)=       490.987 temperature=    715.125 |
|   E(poten)=  1653.5610375       grad=    19.9166027      ANGL=    53.0074305 |
|       BOND=     2.1696227       CDIH=   371.4939448      HBDA=     3.3680729 |
|       IMPR=   287.3514817        VDW=     0.0000000   eefxpot= -1302.5887257 |
|      hbond=     1.3830398        noe=   967.7901775       tDB=  1269.5859932 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00644 --*
| E(kin)+E(poten)=      2177.695 E(kin)=       490.987 temperature=    715.125 |
|   E(poten)=  1686.7081055       grad=    20.0254905      ANGL=    53.1824312 |
|       BOND=     2.1696227       CDIH=   371.4939448      HBDA=     3.3680729 |
|       IMPR=   289.7414228        VDW=     0.0000000   eefxpot= -1313.4225319 |
|      hbond=     1.3830398        noe=   977.2641059       tDB=  1301.5279973 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4065 ---- delta_t= 0.0070808 --*
| E(kin)+E(poten)=      2171.478 E(kin)=       499.414 temperature=    727.400 |
|   E(poten)=  1672.0632826       grad=    20.2104940      ANGL=    47.5878350 |
|       BOND=     1.2952109       CDIH=   385.3550016      HBDA=     1.6256924 |
|       IMPR=   319.3684184        VDW=     0.0000000   eefxpot= -1349.6114973 |
|      hbond=     0.7137805        noe=   955.9859090       tDB=  1309.7429320 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070808 --*
| E(kin)+E(poten)=      2205.376 E(kin)=       499.414 temperature=    727.400 |
|   E(poten)=  1705.9621090       grad=    20.3187428      ANGL=    47.7449453 |
|       BOND=     1.2952109       CDIH=   385.3550016      HBDA=     1.6256924 |
|       IMPR=   322.0245973        VDW=     0.0000000   eefxpot= -1360.8361813 |
|      hbond=     0.7137805        noe=   965.3439490       tDB=  1342.6951133 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40562 ---- delta_t= 0.0067584 --*
| E(kin)+E(poten)=      2127.467 E(kin)=       479.201 temperature=    697.959 |
|   E(poten)=  1648.2664767       grad=    20.0029820      ANGL=    50.3874460 |
|       BOND=     2.3383394       CDIH=   366.7585136      HBDA=     3.8251262 |
|       IMPR=   303.1033441        VDW=     0.0000000   eefxpot= -1377.3668966 |
|      hbond=     0.8895865        noe=   958.6680340       tDB=  1339.6629834 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067584 --*
| E(kin)+E(poten)=      2161.788 E(kin)=       479.201 temperature=    697.959 |
|   E(poten)=  1682.5871498       grad=    20.1090611      ANGL=    50.5537936 |
|       BOND=     2.3383394       CDIH=   366.7585136      HBDA=     3.8251262 |
|       IMPR=   305.6243122        VDW=     0.0000000   eefxpot= -1388.8227187 |
|      hbond=     0.8895865        noe=   968.0522036       tDB=  1373.3679933 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=    0.4062 ---- delta_t= 0.0067388 --*
| E(kin)+E(poten)=      2169.769 E(kin)=       464.548 temperature=    676.617 |
|   E(poten)=  1705.2215624       grad=    19.9704758      ANGL=    50.7622515 |
|       BOND=     2.1367146       CDIH=   344.5993851      HBDA=     1.5761864 |
|       IMPR=   306.7762970        VDW=     0.0000000   eefxpot= -1335.7223599 |
|      hbond=     0.7539854        noe=   967.3172629       tDB=  1367.0218394 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067388 --*
| E(kin)+E(poten)=      2205.241 E(kin)=       464.548 temperature=    676.617 |
|   E(poten)=  1740.6931263       grad=    20.0847615      ANGL=    50.9298412 |
|       BOND=     2.1367146       CDIH=   344.5993851      HBDA=     1.5761864 |
|       IMPR=   309.3277523        VDW=     0.0000000   eefxpot= -1346.8315489 |
|      hbond=     0.7539854        noe=   976.7856254       tDB=  1401.4151848 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40044 ---- delta_t= 0.0069498 --*
| E(kin)+E(poten)=      2201.843 E(kin)=       461.876 temperature=    672.725 |
|   E(poten)=  1739.9671745       grad=    20.2230505      ANGL=    52.2853909 |
|       BOND=     1.3956675       CDIH=   382.6813635      HBDA=     1.6196523 |
|       IMPR=   277.3156426        VDW=     0.0000000   eefxpot= -1358.5056130 |
|      hbond=     0.7990137        noe=   983.0505053       tDB=  1399.3255517 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069498 --*
| E(kin)+E(poten)=      2237.853 E(kin)=       461.876 temperature=    672.725 |
|   E(poten)=  1775.9765697       grad=    20.3332762      ANGL=    52.4580121 |
|       BOND=     1.3956675       CDIH=   382.6813635      HBDA=     1.6196523 |
|       IMPR=   279.6221187        VDW=     0.0000000   eefxpot= -1369.8045098 |
|      hbond=     0.7990137        noe=   992.6736739       tDB=  1434.5315777 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40163 ---- delta_t= 0.0064045 --*
| E(kin)+E(poten)=      2180.834 E(kin)=       450.034 temperature=    655.477 |
|   E(poten)=  1730.8006131       grad=    20.3005050      ANGL=    65.5447443 |
|       BOND=     2.4272226       CDIH=   334.5033374      HBDA=     2.1030243 |
|       IMPR=   284.8068584        VDW=     0.0000000   eefxpot= -1359.5239194 |
|      hbond=     1.1310841        noe=   967.8013893       tDB=  1432.0068721 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064045 --*
| E(kin)+E(poten)=      2217.614 E(kin)=       450.034 temperature=    655.477 |
|   E(poten)=  1767.5806779       grad=    20.4172089      ANGL=    65.7611352 |
|       BOND=     2.4272226       CDIH=   334.5033374      HBDA=     2.1030243 |
|       IMPR=   287.1756108        VDW=     0.0000000   eefxpot= -1370.8311455 |
|      hbond=     1.1310841        noe=   977.2751622       tDB=  1468.0352469 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40312 ---- delta_t= 0.0062715 --*
| E(kin)+E(poten)=      2215.845 E(kin)=       459.841 temperature=    669.761 |
|   E(poten)=  1756.0042266       grad=    20.2526371      ANGL=    39.7906073 |
|       BOND=     4.0004480       CDIH=   362.0195048      HBDA=     5.8724324 |
|       IMPR=   340.2121192        VDW=     0.0000000   eefxpot= -1426.1959684 |
|      hbond=     1.7406064        noe=   963.2935618       tDB=  1465.2709151 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062715 --*
| E(kin)+E(poten)=      2253.239 E(kin)=       459.841 temperature=    669.761 |
|   E(poten)=  1793.3978997       grad=    20.3697801      ANGL=    39.9219723 |
|       BOND=     4.0004480       CDIH=   362.0195048      HBDA=     5.8724324 |
|       IMPR=   343.0416591        VDW=     0.0000000   eefxpot= -1438.0576221 |
|      hbond=     1.7406064        noe=   972.7227275       tDB=  1502.1361713 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40144 ---- delta_t= 0.0057374 --*
| E(kin)+E(poten)=      2235.827 E(kin)=       431.774 temperature=    628.882 |
|   E(poten)=  1804.0524221       grad=    20.7849424      ANGL=    58.1636878 |
|       BOND=     4.4590932       CDIH=   427.3733092      HBDA=     3.1911905 |
|       IMPR=   276.6402228        VDW=     0.0000000   eefxpot= -1450.3133083 |
|      hbond=     2.5216854        noe=   975.1321221       tDB=  1506.8844193 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057374 --*
| E(kin)+E(poten)=      2273.714 E(kin)=       431.774 temperature=    628.882 |
|   E(poten)=  1841.9401551       grad=    20.8936730      ANGL=    58.3557136 |
|       BOND=     4.4590932       CDIH=   427.3733092      HBDA=     3.1911905 |
|       IMPR=   278.9410706        VDW=     0.0000000   eefxpot= -1462.3757266 |
|      hbond=     2.5216854        noe=   984.6773717       tDB=  1544.7964474 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40159 ---- delta_t= 0.0071601 --*
| E(kin)+E(poten)=      2263.360 E(kin)=       425.075 temperature=    619.124 |
|   E(poten)=  1838.2854924       grad=    20.6786758      ANGL=    46.9003339 |
|       BOND=     3.4059060       CDIH=   399.8294929      HBDA=     1.5490613 |
|       IMPR=   308.9416114        VDW=     0.0000000   eefxpot= -1429.5066062 |
|      hbond=     2.0214937        noe=   970.6773155       tDB=  1534.4668839 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071601 --*
| E(kin)+E(poten)=      2302.303 E(kin)=       425.075 temperature=    619.124 |
|   E(poten)=  1877.2287539       grad=    20.7904213      ANGL=    47.0551700 |
|       BOND=     3.4059060       CDIH=   399.8294929      HBDA=     1.5490613 |
|       IMPR=   311.5111142        VDW=     0.0000000   eefxpot= -1441.3959762 |
|      hbond=     2.0214937        noe=   980.1792944       tDB=  1573.0731977 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40256 ---- delta_t= 0.0066082 --*
| E(kin)+E(poten)=      2276.269 E(kin)=       418.763 temperature=    609.932 |
|   E(poten)=  1857.5051379       grad=    20.3155409      ANGL=    51.9769937 |
|       BOND=     4.2056527       CDIH=   424.6965338      HBDA=     1.8638103 |
|       IMPR=   286.3324725        VDW=     0.0000000   eefxpot= -1503.4111316 |
|      hbond=     0.6889896        noe=  1030.9615356       tDB=  1560.1902813 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066082 --*
| E(kin)+E(poten)=      2315.663 E(kin)=       418.763 temperature=    609.932 |
|   E(poten)=  1896.8995932       grad=    20.4180832      ANGL=    52.1485957 |
|       BOND=     4.2056527       CDIH=   424.6965338      HBDA=     1.8638103 |
|       IMPR=   288.7138978        VDW=     0.0000000   eefxpot= -1515.9149923 |
|      hbond=     0.6889896        noe=  1041.0535791       tDB=  1599.4435266 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40292 ---- delta_t= 0.0062295 --*
| E(kin)+E(poten)=      2320.303 E(kin)=       407.761 temperature=    593.906 |
|   E(poten)=  1912.5427263       grad=    20.8256984      ANGL=    52.8553891 |
|       BOND=     1.4656470       CDIH=   365.0974847      HBDA=     0.8903318 |
|       IMPR=   325.6364602        VDW=     0.0000000   eefxpot= -1513.7126596 |
|      hbond=     2.3090609        noe=  1075.4291362       tDB=  1602.5718759 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062295 --*
| E(kin)+E(poten)=      2361.443 E(kin)=       407.761 temperature=    593.906 |
|   E(poten)=  1953.6822556       grad=    20.9425640      ANGL=    53.0298888 |
|       BOND=     1.4656470       CDIH=   365.0974847      HBDA=     0.8903318 |
|       IMPR=   328.3448400        VDW=     0.0000000   eefxpot= -1526.3024926 |
|      hbond=     2.3090609        noe=  1085.9559837       tDB=  1642.8915113 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40612 ---- delta_t= 0.0060736 --*
| E(kin)+E(poten)=      2321.567 E(kin)=       408.762 temperature=    595.364 |
|   E(poten)=  1912.8056509       grad=    20.9526664      ANGL=    48.5768529 |
|       BOND=     2.5813709       CDIH=   390.2702510      HBDA=     1.9769978 |
|       IMPR=   289.6272976        VDW=     0.0000000   eefxpot= -1453.7487713 |
|      hbond=     2.5580571        noe=   993.7528708       tDB=  1637.2107240 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060736 --*
| E(kin)+E(poten)=      2362.964 E(kin)=       408.762 temperature=    595.364 |
|   E(poten)=  1954.2028296       grad=    21.0683014      ANGL=    48.7372292 |
|       BOND=     2.5813709       CDIH=   390.2702510      HBDA=     1.9769978 |
|       IMPR=   292.0361154        VDW=     0.0000000   eefxpot= -1465.8395375 |
|      hbond=     2.5580571        noe=  1003.4804182       tDB=  1678.4019275 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40247 ---- delta_t= 0.0056498 --*
| E(kin)+E(poten)=      2314.527 E(kin)=       388.434 temperature=    565.756 |
|   E(poten)=  1926.0932591       grad=    21.8083696      ANGL=    61.9284396 |
|       BOND=     4.0312659       CDIH=   441.1114723      HBDA=     1.7895547 |
|       IMPR=   298.6599591        VDW=     0.0000000   eefxpot= -1534.7641834 |
|      hbond=     5.0680869        noe=   983.1020449       tDB=  1665.1666191 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056498 --*
| E(kin)+E(poten)=      2355.969 E(kin)=       388.434 temperature=    565.756 |
|   E(poten)=  1967.5348783       grad=    21.9222514      ANGL=    62.1328891 |
|       BOND=     4.0312659       CDIH=   441.1114723      HBDA=     1.7895547 |
|       IMPR=   301.1439659        VDW=     0.0000000   eefxpot= -1547.5290840 |
|      hbond=     5.0680869        noe=   992.7256177       tDB=  1707.0611097 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40277 ---- delta_t= 0.0054014 --*
| E(kin)+E(poten)=      2334.960 E(kin)=       388.655 temperature=    566.079 |
|   E(poten)=  1946.3042224       grad=    20.5926925      ANGL=    42.6634956 |
|       BOND=     2.2222925       CDIH=   428.8775187      HBDA=     1.8644594 |
|       IMPR=   298.5214426        VDW=     0.0000000   eefxpot= -1493.3096992 |
|      hbond=     3.1529620        noe=   961.4465787       tDB=  1700.8651721 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054014 --*
| E(kin)+E(poten)=      2377.367 E(kin)=       388.655 temperature=    566.079 |
|   E(poten)=  1988.7119064       grad=    20.7052166      ANGL=    42.8043477 |
|       BOND=     2.2222925       CDIH=   428.8775187      HBDA=     1.8644594 |
|       IMPR=   301.0042767        VDW=     0.0000000   eefxpot= -1505.7297126 |
|      hbond=     3.1529620        noe=   970.8580382       tDB=  1743.6577237 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40292 ---- delta_t= 0.0054517 --*
| E(kin)+E(poten)=      2375.179 E(kin)=       378.333 temperature=    551.044 |
|   E(poten)=  1996.8458705       grad=    21.1339315      ANGL=    59.1436175 |
|       BOND=     1.5140265       CDIH=   434.8205845      HBDA=     3.4490748 |
|       IMPR=   288.1567498        VDW=     0.0000000   eefxpot= -1525.2647712 |
|      hbond=     1.8439059        noe=   992.7777017       tDB=  1740.4049810 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054517 --*
| E(kin)+E(poten)=      2418.590 E(kin)=       378.333 temperature=    551.044 |
|   E(poten)=  2040.2574864       grad=    21.2439597      ANGL=    59.3388741 |
|       BOND=     1.5140265       CDIH=   434.8205845      HBDA=     3.4490748 |
|       IMPR=   290.5533605        VDW=     0.0000000   eefxpot= -1537.9504564 |
|      hbond=     1.8439059        noe=  1002.4958115       tDB=  1784.1923051 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40379 ---- delta_t= 0.0059747 --*
| E(kin)+E(poten)=      2396.942 E(kin)=       362.282 temperature=    527.666 |
|   E(poten)=  2034.6596890       grad=    21.0634555      ANGL=    60.8331212 |
|       BOND=     2.7722466       CDIH=   407.2830634      HBDA=     0.6576285 |
|       IMPR=   280.4713879        VDW=     0.0000000   eefxpot= -1566.3837374 |
|      hbond=     0.2014916        noe=  1064.3856144       tDB=  1784.4388728 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059747 --*
| E(kin)+E(poten)=      2441.762 E(kin)=       362.282 temperature=    527.666 |
|   E(poten)=  2079.4798631       grad=    21.1785422      ANGL=    61.0339632 |
|       BOND=     2.7722466       CDIH=   407.2830634      HBDA=     0.6576285 |
|       IMPR=   282.8040991        VDW=     0.0000000   eefxpot= -1579.4115222 |
|      hbond=     0.2014916        noe=  1074.8047117       tDB=  1829.3341811 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40508 ---- delta_t= 0.0056319 --*
| E(kin)+E(poten)=      2407.717 E(kin)=       366.113 temperature=    533.246 |
|   E(poten)=  2041.6037820       grad=    20.8258644      ANGL=    45.6964212 |
|       BOND=     2.6631483       CDIH=   394.1566394      HBDA=     4.0547598 |
|       IMPR=   304.5229588        VDW=     0.0000000   eefxpot= -1569.5196244 |
|      hbond=     1.9149083        noe=  1024.6297222       tDB=  1833.4848485 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056319 --*
| E(kin)+E(poten)=      2453.506 E(kin)=       366.113 temperature=    533.246 |
|   E(poten)=  2087.3924996       grad=    20.9468931      ANGL=    45.8472826 |
|       BOND=     2.6631483       CDIH=   394.1566394      HBDA=     4.0547598 |
|       IMPR=   307.0556856        VDW=     0.0000000   eefxpot= -1582.5733674 |
|      hbond=     1.9149083        noe=  1034.6592467       tDB=  1879.6141962 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40323 ---- delta_t= 0.0055382 --*
| E(kin)+E(poten)=      2423.632 E(kin)=       359.684 temperature=    523.881 |
|   E(poten)=  2063.9483134       grad=    21.2834062      ANGL=    43.8090694 |
|       BOND=     2.9642439       CDIH=   457.3816879      HBDA=     0.7199964 |
|       IMPR=   301.8095203        VDW=     0.0000000   eefxpot= -1576.0848819 |
|      hbond=     0.7372302        noe=   956.7679085       tDB=  1875.8435387 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055382 --*
| E(kin)+E(poten)=      2469.739 E(kin)=       359.684 temperature=    523.881 |
|   E(poten)=  2110.0554665       grad=    21.3981355      ANGL=    43.9537023 |
|       BOND=     2.9642439       CDIH=   457.3816879      HBDA=     0.7199964 |
|       IMPR=   304.3196938        VDW=     0.0000000   eefxpot= -1589.1933042 |
|      hbond=     0.7372302        noe=   966.1337864       tDB=  1923.0384298 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40517 ---- delta_t= 0.0059394 --*
| E(kin)+E(poten)=      2436.567 E(kin)=       348.175 temperature=    507.119 |
|   E(poten)=  2088.3923551       grad=    21.2256881      ANGL=    46.5618034 |
|       BOND=     2.1146708       CDIH=   418.9457033      HBDA=     2.0716580 |
|       IMPR=   293.2183970        VDW=     0.0000000   eefxpot= -1620.1301464 |
|      hbond=     1.5659876        noe=  1027.7558297       tDB=  1916.2884516 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059394 --*
| E(kin)+E(poten)=      2483.958 E(kin)=       348.175 temperature=    507.119 |
|   E(poten)=  2135.7830525       grad=    21.3453794      ANGL=    46.7155251 |
|       BOND=     2.1146708       CDIH=   418.9457033      HBDA=     2.0716580 |
|       IMPR=   295.6571260        VDW=     0.0000000   eefxpot= -1633.6049437 |
|      hbond=     1.5659876        noe=  1037.8163097       tDB=  1964.5010157 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40372 ---- delta_t= 0.0062307 --*
| E(kin)+E(poten)=      2480.292 E(kin)=       334.949 temperature=    487.855 |
|   E(poten)=  2145.3435421       grad=    21.2047432      ANGL=    49.2440182 |
|       BOND=     1.7719640       CDIH=   422.7264547      HBDA=     2.2231547 |
|       IMPR=   282.5056789        VDW=     0.0000000   eefxpot= -1633.0658319 |
|      hbond=     0.7206125        noe=  1054.7364408       tDB=  1964.4810501 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062307 --*
| E(kin)+E(poten)=      2528.972 E(kin)=       334.949 temperature=    487.855 |
|   E(poten)=  2194.0228112       grad=    21.3250476      ANGL=    49.4065942 |
|       BOND=     1.7719640       CDIH=   422.7264547      HBDA=     2.2231547 |
|       IMPR=   284.8552724        VDW=     0.0000000   eefxpot= -1646.6480044 |
|      hbond=     0.7206125        noe=  1065.0607628       tDB=  2013.9060003 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40444 ---- delta_t= 0.0065378 --*
| E(kin)+E(poten)=      2508.011 E(kin)=       327.265 temperature=    476.663 |
|   E(poten)=  2180.7464918       grad=    21.5663165      ANGL=    46.0168247 |
|       BOND=     2.0685557       CDIH=   456.2221677      HBDA=     0.8845819 |
|       IMPR=   289.6058955        VDW=     0.0000000   eefxpot= -1637.1244992 |
|      hbond=     0.7779337        noe=  1011.6473767       tDB=  2010.6476551 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065378 --*
| E(kin)+E(poten)=      2557.445 E(kin)=       327.265 temperature=    476.663 |
|   E(poten)=  2230.1804181       grad=    21.6818860      ANGL=    46.1687490 |
|       BOND=     2.0685557       CDIH=   456.2221677      HBDA=     0.8845819 |
|       IMPR=   292.0145749        VDW=     0.0000000   eefxpot= -1650.7406172 |
|      hbond=     0.7779337        noe=  1021.5501788       tDB=  2061.2342935 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40156 ---- delta_t= 0.0056244 --*
| E(kin)+E(poten)=      2548.453 E(kin)=       321.228 temperature=    467.871 |
|   E(poten)=  2227.2253501       grad=    21.3126814      ANGL=    42.1757408 |
|       BOND=     2.1061238       CDIH=   442.4033349      HBDA=     2.9245473 |
|       IMPR=   321.1947315        VDW=     0.0000000   eefxpot= -1658.8320940 |
|      hbond=     0.9266826        noe=  1012.9368074       tDB=  2061.3894757 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056244 --*
| E(kin)+E(poten)=      2599.246 E(kin)=       321.228 temperature=    467.871 |
|   E(poten)=  2278.0181010       grad=    21.4369533      ANGL=    42.3149800 |
|       BOND=     2.1061238       CDIH=   442.4033349      HBDA=     2.9245473 |
|       IMPR=   323.8661644        VDW=     0.0000000   eefxpot= -1672.6288915 |
|      hbond=     0.9266826        noe=  1022.8525012       tDB=  2113.2526583 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40147 ---- delta_t= 0.0053062 --*
| E(kin)+E(poten)=      2558.919 E(kin)=       317.354 temperature=    462.227 |
|   E(poten)=  2241.5654949       grad=    21.1569210      ANGL=    41.8060212 |
|       BOND=     1.8343130       CDIH=   433.3359353      HBDA=     1.1260770 |
|       IMPR=   273.3917676        VDW=     0.0000000   eefxpot= -1648.5582067 |
|      hbond=     0.5964307        noe=  1045.6887302       tDB=  2092.3444264 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053062 --*
| E(kin)+E(poten)=      2610.498 E(kin)=       317.354 temperature=    462.227 |
|   E(poten)=  2293.1440916       grad=    21.2777578      ANGL=    41.9440439 |
|       BOND=     1.8343130       CDIH=   433.3359353      HBDA=     1.1260770 |
|       IMPR=   275.6655906        VDW=     0.0000000   eefxpot= -1662.2694082 |
|      hbond=     0.5964307        noe=  1055.9248281       tDB=  2144.9862811 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40059 ---- delta_t= 0.0058175 --*
| E(kin)+E(poten)=      2579.490 E(kin)=       304.415 temperature=    443.382 |
|   E(poten)=  2275.0755018       grad=    21.8924869      ANGL=    44.5501967 |
|       BOND=     3.0128572       CDIH=   417.2013972      HBDA=     2.3646654 |
|       IMPR=   303.2932907        VDW=     0.0000000   eefxpot= -1693.0307826 |
|      hbond=     1.9214672        noe=  1070.3805560       tDB=  2125.3818539 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058175 --*
| E(kin)+E(poten)=      2632.030 E(kin)=       304.415 temperature=    443.382 |
|   E(poten)=  2327.6150802       grad=    22.0175643      ANGL=    44.6972771 |
|       BOND=     3.0128572       CDIH=   417.2013972      HBDA=     2.3646654 |
|       IMPR=   305.8157689        VDW=     0.0000000   eefxpot= -1707.1116520 |
|      hbond=     1.9214672        noe=  1080.8581531       tDB=  2178.8551459 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40134 ---- delta_t= 0.0065464 --*
| E(kin)+E(poten)=      2626.527 E(kin)=       284.264 temperature=    414.033 |
|   E(poten)=  2342.2632144       grad=    21.4084319      ANGL=    49.3115287 |
|       BOND=     1.2615362       CDIH=   439.7242663      HBDA=     1.8966824 |
|       IMPR=   289.4477440        VDW=     0.0000000   eefxpot= -1719.1933851 |
|      hbond=     0.4535171        noe=  1090.4539854       tDB=  2188.9073394 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065464 --*
| E(kin)+E(poten)=      2680.544 E(kin)=       284.264 temperature=    414.033 |
|   E(poten)=  2396.2802677       grad=    21.5266396      ANGL=    49.4743297 |
|       BOND=     1.2615362       CDIH=   439.7242663      HBDA=     1.8966824 |
|       IMPR=   291.8551338        VDW=     0.0000000   eefxpot= -1733.4922313 |
|      hbond=     0.4535171        noe=  1101.1283576       tDB=  2243.9786757 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40329 ---- delta_t= 0.0057453 --*
| E(kin)+E(poten)=      2661.940 E(kin)=       282.355 temperature=    411.252 |
|   E(poten)=  2379.5848064       grad=    22.3134324      ANGL=    57.7198874 |
|       BOND=     2.8615147       CDIH=   450.2829536      HBDA=     2.4588021 |
|       IMPR=   276.4180524        VDW=     0.0000000   eefxpot= -1710.3428099 |
|      hbond=     0.3974475        noe=  1047.4297160       tDB=  2252.3592428 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057453 --*
| E(kin)+E(poten)=      2717.126 E(kin)=       282.355 temperature=    411.252 |
|   E(poten)=  2434.7703936       grad=    22.4419556      ANGL=    57.9104415 |
|       BOND=     2.8615147       CDIH=   450.2829536      HBDA=     2.4588021 |
|       IMPR=   278.7170114        VDW=     0.0000000   eefxpot= -1724.5676696 |
|      hbond=     0.3974475        noe=  1057.6826994       tDB=  2309.0271930 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40191 ---- delta_t= 0.0056412 --*
| E(kin)+E(poten)=      2720.184 E(kin)=       268.405 temperature=    390.933 |
|   E(poten)=  2451.7791491       grad=    22.4612630      ANGL=    60.2269116 |
|       BOND=     2.3730951       CDIH=   521.4200709      HBDA=     1.3623382 |
|       IMPR=   264.6643052        VDW=     0.0000000   eefxpot= -1765.8445797 |
|      hbond=     0.9486886        noe=  1058.6748793       tDB=  2307.9534398 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056412 --*
| E(kin)+E(poten)=      2776.326 E(kin)=       268.405 temperature=    390.933 |
|   E(poten)=  2507.9217818       grad=    22.5793471      ANGL=    60.4257529 |
|       BOND=     2.3730951       CDIH=   521.4200709      HBDA=     1.3623382 |
|       IMPR=   266.8655399        VDW=     0.0000000   eefxpot= -1780.5312538 |
|      hbond=     0.9486886        noe=  1069.0376867       tDB=  2366.0198632 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40502 ---- delta_t= 0.0064569 --*
| E(kin)+E(poten)=      2733.827 E(kin)=       275.207 temperature=    400.841 |
|   E(poten)=  2458.6197850       grad=    22.1320978      ANGL=    47.8583590 |
|       BOND=     1.2571253       CDIH=   487.0228050      HBDA=     1.1735950 |
|       IMPR=   274.9999076        VDW=     0.0000000   eefxpot= -1790.5822479 |
|      hbond=     0.7733383        noe=  1085.4818976       tDB=  2350.6350051 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064569 --*
| E(kin)+E(poten)=      2791.146 E(kin)=       275.207 temperature=    400.841 |
|   E(poten)=  2515.9387653       grad=    22.2535492      ANGL=    48.0163612 |
|       BOND=     1.2571253       CDIH=   487.0228050      HBDA=     1.1735950 |
|       IMPR=   277.2871202        VDW=     0.0000000   eefxpot= -1805.4747706 |
|      hbond=     0.7733383        noe=  1096.1077755       tDB=  2409.7754154 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40363 ---- delta_t=  0.005932 --*
| E(kin)+E(poten)=      2758.173 E(kin)=       255.746 temperature=    372.496 |
|   E(poten)=  2502.4269292       grad=    22.0875222      ANGL=    45.5254889 |
|       BOND=     1.1604839       CDIH=   485.7060964      HBDA=     2.6281854 |
|       IMPR=   253.8577213        VDW=     0.0000000   eefxpot= -1777.6538102 |
|      hbond=     2.5016165        noe=  1086.9184880       tDB=  2401.7826589 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005932 --*
| E(kin)+E(poten)=      2816.716 E(kin)=       255.746 temperature=    372.496 |
|   E(poten)=  2560.9695474       grad=    22.2089786      ANGL=    45.6757839 |
|       BOND=     1.1604839       CDIH=   485.7060964      HBDA=     2.6281854 |
|       IMPR=   255.9690581        VDW=     0.0000000   eefxpot= -1792.4385720 |
|      hbond=     2.5016165        noe=  1097.5580812       tDB=  2462.2088140 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40401 ---- delta_t= 0.0058592 --*
| E(kin)+E(poten)=      2797.433 E(kin)=       244.097 temperature=    355.528 |
|   E(poten)=  2553.3366995       grad=    22.5240832      ANGL=    49.5490677 |
|       BOND=     2.9311676       CDIH=   450.3949142      HBDA=     2.7463186 |
|       IMPR=   300.1207593        VDW=     0.0000000   eefxpot= -1786.3322570 |
|      hbond=     1.8121327        noe=  1094.7004553       tDB=  2437.4141411 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058592 --*
| E(kin)+E(poten)=      2857.277 E(kin)=       244.097 temperature=    355.528 |
|   E(poten)=  2613.1801905       grad=    22.6560595      ANGL=    49.7126547 |
|       BOND=     2.9311676       CDIH=   450.3949142      HBDA=     2.7463186 |
|       IMPR=   302.6169207        VDW=     0.0000000   eefxpot= -1801.1895218 |
|      hbond=     1.8121327        noe=  1105.4163014       tDB=  2498.7393025 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40469 ---- delta_t= 0.0061252 --*
| E(kin)+E(poten)=      2817.894 E(kin)=       234.416 temperature=    341.428 |
|   E(poten)=  2583.4787400       grad=    22.8399674      ANGL=    56.3817253 |
|       BOND=     1.5902880       CDIH=   463.0038532      HBDA=     1.6053121 |
|       IMPR=   287.5967364        VDW=     0.0000000   eefxpot= -1806.2624851 |
|      hbond=     1.3707150        noe=  1083.1178507       tDB=  2495.0747442 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061252 --*
| E(kin)+E(poten)=      2878.825 E(kin)=       234.416 temperature=    341.428 |
|   E(poten)=  2644.4094252       grad=    22.9728482      ANGL=    56.5678661 |
|       BOND=     1.5902880       CDIH=   463.0038532      HBDA=     1.6053121 |
|       IMPR=   289.9886926        VDW=     0.0000000   eefxpot= -1821.2852592 |
|      hbond=     1.3707150        noe=  1093.7203244       tDB=  2557.8476328 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40198 ---- delta_t= 0.0062491 --*
| E(kin)+E(poten)=      2870.731 E(kin)=       233.162 temperature=    339.602 |
|   E(poten)=  2637.5681623       grad=    22.6316386      ANGL=    50.9554128 |
|       BOND=     1.5081812       CDIH=   470.2881576      HBDA=     2.0200288 |
|       IMPR=   295.9517680        VDW=     0.0000000   eefxpot= -1814.2416144 |
|      hbond=     1.4369929        noe=  1073.2266313       tDB=  2556.4226043 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062491 --*
| E(kin)+E(poten)=      2933.097 E(kin)=       233.162 temperature=    339.602 |
|   E(poten)=  2699.9341514       grad=    22.7626180      ANGL=    51.1236386 |
|       BOND=     1.5081812       CDIH=   470.2881576      HBDA=     2.0200288 |
|       IMPR=   298.4132238        VDW=     0.0000000   eefxpot= -1829.3308146 |
|      hbond=     1.4369929        noe=  1083.7322145       tDB=  2620.7425288 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40315 ---- delta_t= 0.0059615 --*
| E(kin)+E(poten)=      2923.979 E(kin)=       224.615 temperature=    327.152 |
|   E(poten)=  2699.3646048       grad=    22.3992678      ANGL=    47.3177805 |
|       BOND=     1.8178402       CDIH=   472.9965210      HBDA=     1.3572397 |
|       IMPR=   295.6758658        VDW=     0.0000000   eefxpot= -1843.0811861 |
|      hbond=     1.2130774        noe=  1099.0383246       tDB=  2623.0291417 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059615 --*
| E(kin)+E(poten)=      2988.016 E(kin)=       224.615 temperature=    327.152 |
|   E(poten)=  2763.4018554       grad=    22.5306231      ANGL=    47.4740001 |
|       BOND=     1.8178402       CDIH=   472.9965210      HBDA=     1.3572397 |
|       IMPR=   298.1350139        VDW=     0.0000000   eefxpot= -1858.4101666 |
|      hbond=     1.2130774        noe=  1109.7964211       tDB=  2689.0219085 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40174 ---- delta_t= 0.0057378 --*
| E(kin)+E(poten)=      2966.718 E(kin)=       211.372 temperature=    307.865 |
|   E(poten)=  2755.3458325       grad=    22.5958761      ANGL=    51.5161264 |
|       BOND=     1.9807004       CDIH=   441.5361668      HBDA=     1.2171329 |
|       IMPR=   287.7911560        VDW=     0.0000000   eefxpot= -1871.8029871 |
|      hbond=     0.4943286        noe=  1142.3090757       tDB=  2700.3041327 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057378 --*
| E(kin)+E(poten)=      3032.834 E(kin)=       211.372 temperature=    307.865 |
|   E(poten)=  2821.4620940       grad=    22.7331038      ANGL=    51.6862030 |
|       BOND=     1.9807004       CDIH=   441.5361668      HBDA=     1.2171329 |
|       IMPR=   290.1847256        VDW=     0.0000000   eefxpot= -1887.3708410 |
|      hbond=     0.4943286        noe=  1153.4909594       tDB=  2768.2427183 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40572 ---- delta_t= 0.0059175 --*
| E(kin)+E(poten)=      3030.775 E(kin)=       203.077 temperature=    295.782 |
|   E(poten)=  2827.6982131       grad=    23.2330676      ANGL=    55.6252326 |
|       BOND=     1.1849681       CDIH=   488.8704301      HBDA=     1.8866748 |
|       IMPR=   302.2359621        VDW=     0.0000000   eefxpot= -1902.5534578 |
|      hbond=     0.6654726        noe=  1137.9776701       tDB=  2741.8052606 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059175 --*
| E(kin)+E(poten)=      3097.768 E(kin)=       203.077 temperature=    295.782 |
|   E(poten)=  2894.6916746       grad=    23.3631017      ANGL=    55.8088748 |
|       BOND=     1.1849681       CDIH=   488.8704301      HBDA=     1.8866748 |
|       IMPR=   304.7496788        VDW=     0.0000000   eefxpot= -1918.3771224 |
|      hbond=     0.6654726        noe=  1149.1167955       tDB=  2810.7859022 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=    0.4037 ---- delta_t= 0.0059283 --*
| E(kin)+E(poten)=      3058.223 E(kin)=       203.423 temperature=    296.286 |
|   E(poten)=  2854.8007359       grad=    22.2820528      ANGL=    44.0033734 |
|       BOND=     1.0576294       CDIH=   477.4664474      HBDA=     3.1789803 |
|       IMPR=   276.6103529        VDW=     0.0000000   eefxpot= -1920.4382424 |
|      hbond=     3.2996043        noe=  1161.7907657       tDB=  2807.8318250 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059283 --*
| E(kin)+E(poten)=      3126.714 E(kin)=       203.423 temperature=    296.286 |
|   E(poten)=  2923.2913549       grad=    22.4137075      ANGL=    44.1486499 |
|       BOND=     1.0576294       CDIH=   477.4664474      HBDA=     3.1789803 |
|       IMPR=   278.9109560        VDW=     0.0000000   eefxpot= -1936.4107688 |
|      hbond=     3.2996043        noe=  1173.1634623       tDB=  2878.4763942 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40355 ---- delta_t= 0.0060506 --*
| E(kin)+E(poten)=      3092.175 E(kin)=       194.223 temperature=    282.887 |
|   E(poten)=  2897.9528167       grad=    22.9749290      ANGL=    44.6366995 |
|       BOND=     1.9677816       CDIH=   478.3419043      HBDA=     1.1394594 |
|       IMPR=   295.3380530        VDW=     0.0000000   eefxpot= -1949.5160699 |
|      hbond=     1.3731303        noe=  1166.4556380       tDB=  2858.2162203 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060506 --*
| E(kin)+E(poten)=      3161.892 E(kin)=       194.223 temperature=    282.887 |
|   E(poten)=  2967.6695835       grad=    23.1098702      ANGL=    44.7840637 |
|       BOND=     1.9677816       CDIH=   478.3419043      HBDA=     1.1394594 |
|       IMPR=   297.7944060        VDW=     0.0000000   eefxpot= -1965.7303692 |
|      hbond=     1.3731303        noe=  1177.8738626       tDB=  2930.1253448 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40573 ---- delta_t= 0.0055112 --*
| E(kin)+E(poten)=      3151.858 E(kin)=       187.211 temperature=    272.674 |
|   E(poten)=  2964.6472848       grad=    22.9107256      ANGL=    42.3166630 |
|       BOND=     1.9953524       CDIH=   488.7344840      HBDA=     3.0841443 |
|       IMPR=   292.1977590        VDW=     0.0000000   eefxpot= -1963.1761561 |
|      hbond=     0.9742578        noe=  1169.0426667       tDB=  2929.4781135 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055112 --*
| E(kin)+E(poten)=      3223.248 E(kin)=       187.211 temperature=    272.674 |
|   E(poten)=  3036.0365764       grad=    23.0457422      ANGL=    42.4563676 |
|       BOND=     1.9953524       CDIH=   488.7344840      HBDA=     3.0841443 |
|       IMPR=   294.6279891        VDW=     0.0000000   eefxpot= -1979.5040357 |
|      hbond=     0.9742578        noe=  1180.4859450       tDB=  3003.1820718 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40257 ---- delta_t= 0.0056733 --*
| E(kin)+E(poten)=      3184.448 E(kin)=       169.458 temperature=    246.816 |
|   E(poten)=  3014.9901519       grad=    23.1523749      ANGL=    49.4017141 |
|       BOND=     3.1481888       CDIH=   529.4245954      HBDA=     2.2326110 |
|       IMPR=   271.5235303        VDW=     0.0000000   eefxpot= -1995.5358310 |
|      hbond=     0.7952306        noe=  1165.2516177       tDB=  2988.7484951 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056733 --*
| E(kin)+E(poten)=      3256.875 E(kin)=       169.458 temperature=    246.816 |
|   E(poten)=  3087.4173564       grad=    23.2824109      ANGL=    49.5648125 |
|       BOND=     3.1481888       CDIH=   529.4245954      HBDA=     2.2326110 |
|       IMPR=   273.7818110        VDW=     0.0000000   eefxpot= -2012.1328459 |
|      hbond=     0.7952306        noe=  1176.6583050       tDB=  3063.9446480 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40564 ---- delta_t= 0.0058003 --*
| E(kin)+E(poten)=      3241.282 E(kin)=       162.201 temperature=    236.246 |
|   E(poten)=  3079.0811680       grad=    23.5208626      ANGL=    44.3370689 |
|       BOND=     1.9691340       CDIH=   499.6882880      HBDA=     3.0378934 |
|       IMPR=   300.6659778        VDW=     0.0000000   eefxpot= -1991.7974584 |
|      hbond=     1.7907032        noe=  1177.6646817       tDB=  3041.7248793 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058003 --*
| E(kin)+E(poten)=      3315.418 E(kin)=       162.201 temperature=    236.246 |
|   E(poten)=  3153.2178425       grad=    23.6631335      ANGL=    44.4834479 |
|       BOND=     1.9691340       CDIH=   499.6882880      HBDA=     3.0378934 |
|       IMPR=   303.1666408        VDW=     0.0000000   eefxpot= -2008.3633978 |
|      hbond=     1.7907032        noe=  1189.1923061       tDB=  3118.2528268 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40446 ---- delta_t= 0.0060844 --*
| E(kin)+E(poten)=      3302.902 E(kin)=       153.469 temperature=    223.528 |
|   E(poten)=  3149.4334709       grad=    23.5873558      ANGL=    47.4706497 |
|       BOND=     2.0315211       CDIH=   529.3928397      HBDA=     2.4308331 |
|       IMPR=   295.4238432        VDW=     0.0000000   eefxpot= -2022.6543397 |
|      hbond=     1.0789791        noe=  1177.8294415       tDB=  3116.4297032 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060844 --*
| E(kin)+E(poten)=      3378.629 E(kin)=       153.469 temperature=    223.528 |
|   E(poten)=  3225.1601459       grad=    23.7248330      ANGL=    47.6273689 |
|       BOND=     2.0315211       CDIH=   529.3928397      HBDA=     2.4308331 |
|       IMPR=   297.8809109        VDW=     0.0000000   eefxpot= -2039.4769451 |
|      hbond=     1.0789791        noe=  1189.3593310       tDB=  3194.8353071 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40314 ---- delta_t= 0.0054492 --*
| E(kin)+E(poten)=      3361.125 E(kin)=       150.593 temperature=    219.339 |
|   E(poten)=  3210.5322112       grad=    23.4751618      ANGL=    42.3714582 |
|       BOND=     1.2972368       CDIH=   549.7773478      HBDA=     2.0540513 |
|       IMPR=   277.6147155        VDW=     0.0000000   eefxpot= -2018.9600395 |
|      hbond=     0.8089488        noe=  1159.4348436       tDB=  3196.1336487 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054492 --*
| E(kin)+E(poten)=      3438.545 E(kin)=       150.593 temperature=    219.339 |
|   E(poten)=  3287.9527258       grad=    23.6105563      ANGL=    42.5113457 |
|       BOND=     1.2972368       CDIH=   549.7773478      HBDA=     2.0540513 |
|       IMPR=   279.9236352        VDW=     0.0000000   eefxpot= -2035.7517169 |
|      hbond=     0.8089488        noe=  1170.7842236       tDB=  3276.5476536 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40305 ---- delta_t= 0.0062192 --*
| E(kin)+E(poten)=      3409.541 E(kin)=       134.499 temperature=    195.899 |
|   E(poten)=  3275.0422158       grad=    23.7585099      ANGL=    46.5593510 |
|       BOND=     1.3970720       CDIH=   526.8985918      HBDA=     2.4381212 |
|       IMPR=   290.1813741        VDW=     0.0000000   eefxpot= -2033.8245480 |
|      hbond=     1.7201102        noe=  1178.4264829       tDB=  3261.2456606 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062192 --*
| E(kin)+E(poten)=      3488.778 E(kin)=       134.499 temperature=    195.899 |
|   E(poten)=  3354.2785990       grad=    23.8994204      ANGL=    46.7130659 |
|       BOND=     1.3970720       CDIH=   526.8985918      HBDA=     2.4381212 |
|       IMPR=   292.5948463        VDW=     0.0000000   eefxpot= -2050.7401029 |
|      hbond=     1.7201102        noe=  1189.9615961       tDB=  3343.2952983 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40478 ---- delta_t= 0.0057652 --*
| E(kin)+E(poten)=      3462.746 E(kin)=       126.341 temperature=    184.017 |
|   E(poten)=  3336.4052201       grad=    23.7124688      ANGL=    49.1749350 |
|       BOND=     1.3144489       CDIH=   531.0047934      HBDA=     2.4557155 |
|       IMPR=   293.9970475        VDW=     0.0000000   eefxpot= -2087.4567986 |
|      hbond=     1.5703851        noe=  1206.5044404       tDB=  3337.8402530 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057652 --*
| E(kin)+E(poten)=      3543.782 E(kin)=       126.341 temperature=    184.017 |
|   E(poten)=  3417.4406479       grad=    23.8519621      ANGL=    49.3372848 |
|       BOND=     1.3144489       CDIH=   531.0047934      HBDA=     2.4557155 |
|       IMPR=   296.4422548        VDW=     0.0000000   eefxpot= -2104.8184175 |
|      hbond=     1.5703851        noe=  1218.3149432       tDB=  3421.8192397 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40272 ---- delta_t= 0.0055043 --*
| E(kin)+E(poten)=      3540.317 E(kin)=       122.332 temperature=    178.177 |
|   E(poten)=  3417.9848611       grad=    23.5575415      ANGL=    44.9174323 |
|       BOND=     2.2937563       CDIH=   517.6848915      HBDA=     1.4402144 |
|       IMPR=   300.5175854        VDW=     0.0000000   eefxpot= -2098.9237955 |
|      hbond=     1.9258334        noe=  1221.5636676       tDB=  3426.5652756 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055043 --*
| E(kin)+E(poten)=      3623.675 E(kin)=       122.332 temperature=    178.177 |
|   E(poten)=  3501.3429872       grad=    23.6972633      ANGL=    45.0657240 |
|       BOND=     2.2937563       CDIH=   517.6848915      HBDA=     1.4402144 |
|       IMPR=   303.0170205        VDW=     0.0000000   eefxpot= -2116.3807565 |
|      hbond=     1.9258334        noe=  1233.5209992       tDB=  3512.7753043 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40537 ---- delta_t= 0.0058815 --*
| E(kin)+E(poten)=      3596.187 E(kin)=       112.329 temperature=    163.609 |
|   E(poten)=  3483.8579293       grad=    23.8165756      ANGL=    46.6557052 |
|       BOND=     1.9361491       CDIH=   512.8433041      HBDA=     1.4368066 |
|       IMPR=   296.8752158        VDW=     0.0000000   eefxpot= -2109.7353610 |
|      hbond=     0.8187963        noe=  1233.8984317       tDB=  3499.1288815 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058815 --*
| E(kin)+E(poten)=      3681.377 E(kin)=       112.329 temperature=    163.609 |
|   E(poten)=  3569.0472866       grad=    23.9606473      ANGL=    46.8097368 |
|       BOND=     1.9361491       CDIH=   512.8433041      HBDA=     1.4368066 |
|       IMPR=   299.3443473        VDW=     0.0000000   eefxpot= -2127.2821748 |
|      hbond=     0.8187963        noe=  1245.9770816       tDB=  3587.1632395 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40036 ---- delta_t= 0.0057046 --*
| E(kin)+E(poten)=      3661.364 E(kin)=       102.978 temperature=    149.988 |
|   E(poten)=  3558.3862574       grad=    24.3316923      ANGL=    45.6915375 |
|       BOND=     3.3854986       CDIH=   532.0515354      HBDA=     1.8650312 |
|       IMPR=   313.0146409        VDW=     0.0000000   eefxpot= -2130.3026987 |
|      hbond=     0.8805424        noe=  1212.3227017       tDB=  3579.4774683 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057046 --*
| E(kin)+E(poten)=      3748.325 E(kin)=       102.978 temperature=    149.988 |
|   E(poten)=  3645.3472898       grad=    24.4781981      ANGL=    45.8423855 |
|       BOND=     3.3854986       CDIH=   532.0515354      HBDA=     1.8650312 |
|       IMPR=   315.6179882        VDW=     0.0000000   eefxpot= -2148.0204571 |
|      hbond=     0.8805424        noe=  1224.1895836       tDB=  3669.5351820 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40432 ---- delta_t= 0.0052107 --*
| E(kin)+E(poten)=      3738.259 E(kin)=        97.948 temperature=    142.662 |
|   E(poten)=  3640.3110312       grad=    24.4382384      ANGL=    42.0250852 |
|       BOND=     1.8427762       CDIH=   552.5172818      HBDA=     1.5693047 |
|       IMPR=   305.1415048        VDW=     0.0000000   eefxpot= -2147.6829137 |
|      hbond=     0.9090502        noe=  1210.3223092       tDB=  3673.6666328 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052107 --*
| E(kin)+E(poten)=      3827.348 E(kin)=        97.948 temperature=    142.662 |
|   E(poten)=  3729.3993323       grad=    24.5844562      ANGL=    42.1638266 |
|       BOND=     1.8427762       CDIH=   552.5172818      HBDA=     1.5693047 |
|       IMPR=   307.6794124        VDW=     0.0000000   eefxpot= -2165.5455146 |
|      hbond=     0.9090502        noe=  1222.1701532       tDB=  3766.0930418 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40583 ---- delta_t= 0.0056733 --*
| E(kin)+E(poten)=      3809.104 E(kin)=        84.461 temperature=    123.017 |
|   E(poten)=  3724.6430892       grad=    24.2424052      ANGL=    44.4748262 |
|       BOND=     1.0122999       CDIH=   547.5908843      HBDA=     3.1895312 |
|       IMPR=   286.1229029        VDW=     0.0000000   eefxpot= -2149.3401581 |
|      hbond=     1.4257978        noe=  1247.0292850       tDB=  3743.1377200 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056733 --*
| E(kin)+E(poten)=      3900.137 E(kin)=        84.461 temperature=    123.017 |
|   E(poten)=  3815.6763807       grad=    24.3880006      ANGL=    44.6216606 |
|       BOND=     1.0122999       CDIH=   547.5908843      HBDA=     3.1895312 |
|       IMPR=   288.5025976        VDW=     0.0000000   eefxpot= -2167.2162994 |
|      hbond=     1.4257978        noe=  1259.2362991       tDB=  3837.3136096 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40032 ---- delta_t= 0.0057862 --*
| E(kin)+E(poten)=      3880.423 E(kin)=        75.646 temperature=    110.179 |
|   E(poten)=  3804.7765134       grad=    24.3717202      ANGL=    45.1774731 |
|       BOND=     1.4246923       CDIH=   561.6586496      HBDA=     2.2591444 |
|       IMPR=   296.4229829        VDW=     0.0000000   eefxpot= -2189.6325563 |
|      hbond=     1.8217704        noe=  1246.3255896       tDB=  3839.3187671 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057862 --*
| E(kin)+E(poten)=      3973.620 E(kin)=        75.646 temperature=    110.179 |
|   E(poten)=  3897.9733404       grad=    24.5162664      ANGL=    45.3266220 |
|       BOND=     1.4246923       CDIH=   561.6586496      HBDA=     2.2591444 |
|       IMPR=   298.8883632        VDW=     0.0000000   eefxpot= -2207.8439544 |
|      hbond=     1.8217704        noe=  1258.5253084       tDB=  3935.9127443 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40066 ---- delta_t= 0.0056186 --*
| E(kin)+E(poten)=      3950.372 E(kin)=        69.506 temperature=    101.235 |
|   E(poten)=  3880.8661346       grad=    24.6900967      ANGL=    44.4794048 |
|       BOND=     1.4276557       CDIH=   575.5426940      HBDA=     3.0468380 |
|       IMPR=   300.0950405        VDW=     0.0000000   eefxpot= -2237.7895450 |
|      hbond=     1.6665239        noe=  1257.0836037       tDB=  3935.3139190 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 87.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056186 --*
| E(kin)+E(poten)=      4045.718 E(kin)=        69.506 temperature=    101.235 |
|   E(poten)=  3976.2122917       grad=    24.8386812      ANGL=    44.6262513 |
|       BOND=     1.4276557       CDIH=   575.5426940      HBDA=     3.0468380 |
|       IMPR=   302.5909372        VDW=     0.0000000   eefxpot= -2256.4012872 |
|      hbond=     1.6665239        noe=  1269.3892943       tDB=  4034.3233846 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40239 ---- delta_t= 0.0055767 --*
| E(kin)+E(poten)=      4026.003 E(kin)=        60.734 temperature=     88.459 |
|   E(poten)=  3965.2689333       grad=    24.7832683      ANGL=    43.4621366 |
|       BOND=     1.9634833       CDIH=   569.0658706      HBDA=     2.1957546 |
|       IMPR=   308.2708830        VDW=     0.0000000   eefxpot= -2242.0763169 |
|      hbond=     1.2817938        noe=  1268.3104754       tDB=  4012.7948529 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 75.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055767 --*
| E(kin)+E(poten)=      4123.437 E(kin)=        60.734 temperature=     88.459 |
|   E(poten)=  4062.7035092       grad=    24.9321023      ANGL=    43.6056252 |
|       BOND=     1.9634833       CDIH=   569.0658706      HBDA=     2.1957546 |
|       IMPR=   310.8348043        VDW=     0.0000000   eefxpot= -2260.7239011 |
|      hbond=     1.2817938        noe=  1280.7255530       tDB=  4113.7545254 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=    0.4028 ---- delta_t= 0.0054573 --*
| E(kin)+E(poten)=      4102.558 E(kin)=        53.574 temperature=     78.032 |
|   E(poten)=  4048.9838881       grad=    24.8782595      ANGL=    43.1340627 |
|       BOND=     2.0058444       CDIH=   579.4922130      HBDA=     2.0421230 |
|       IMPR=   296.0617301        VDW=     0.0000000   eefxpot= -2248.7047181 |
|      hbond=     0.9474970        noe=  1261.1746435       tDB=  4112.8304924 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 62.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054573 --*
| E(kin)+E(poten)=      4202.282 E(kin)=        53.574 temperature=     78.032 |
|   E(poten)=  4148.7077315       grad=    25.0285979      ANGL=    43.2764672 |
|       BOND=     2.0058444       CDIH=   579.4922130      HBDA=     2.0421230 |
|       IMPR=   298.5240858        VDW=     0.0000000   eefxpot= -2267.4072733 |
|      hbond=     0.9474970        noe=  1273.5199629       tDB=  4216.3068115 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40318 ---- delta_t= 0.0054609 --*
| E(kin)+E(poten)=      4182.122 E(kin)=        44.011 temperature=     64.102 |
|   E(poten)=  4138.1106536       grad=    24.9073135      ANGL=    43.6039623 |
|       BOND=     1.6382148       CDIH=   557.5684953      HBDA=     1.8607944 |
|       IMPR=   297.7182623        VDW=     0.0000000   eefxpot= -2249.5525253 |
|      hbond=     1.2332718        noe=  1283.0628244       tDB=  4200.9773537 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 50.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054609 --*
| E(kin)+E(poten)=      4284.285 E(kin)=        44.011 temperature=     64.102 |
|   E(poten)=  4240.2743465       grad=    25.0612310      ANGL=    43.7479200 |
|       BOND=     1.6382148       CDIH=   557.5684953      HBDA=     1.8607944 |
|       IMPR=   300.1944202        VDW=     0.0000000   eefxpot= -2268.2623189 |
|      hbond=     1.2332718        noe=  1295.6226336       tDB=  4306.6709153 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40115 ---- delta_t= 0.0057309 --*
| E(kin)+E(poten)=      4264.997 E(kin)=        34.350 temperature=     50.031 |
|   E(poten)=  4230.6472139       grad=    25.0786576      ANGL=    44.2292847 |
|       BOND=     1.3931433       CDIH=   578.0209700      HBDA=     1.9431214 |
|       IMPR=   298.0698349        VDW=     0.0000000   eefxpot= -2296.1544759 |
|      hbond=     1.0618937        noe=  1301.3002769       tDB=  4300.7831650 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 37.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057309 --*
| E(kin)+E(poten)=      4369.467 E(kin)=        34.350 temperature=     50.031 |
|   E(poten)=  4335.1174062       grad=    25.2309785      ANGL=    44.3753028 |
|       BOND=     1.3931433       CDIH=   578.0209700      HBDA=     1.9431214 |
|       IMPR=   300.5488936        VDW=     0.0000000   eefxpot= -2315.2516841 |
|      hbond=     1.0618937        noe=  1314.0380848       tDB=  4408.9876808 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40022 ---- delta_t= 0.0058373 --*
| E(kin)+E(poten)=      4351.744 E(kin)=        25.848 temperature=     37.647 |
|   E(poten)=  4325.8963210       grad=    25.2072043      ANGL=    43.7804504 |
|       BOND=     1.5980717       CDIH=   577.4714376      HBDA=     2.5242674 |
|       IMPR=   298.4638836        VDW=     0.0000000   eefxpot= -2320.4073685 |
|      hbond=     1.1945342        noe=  1312.9925132       tDB=  4408.2785314 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 25.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058373 --*
| E(kin)+E(poten)=      4458.834 E(kin)=        25.848 temperature=     37.647 |
|   E(poten)=  4432.9868140       grad=    25.3615249      ANGL=    43.9249900 |
|       BOND=     1.5980717       CDIH=   577.4714376      HBDA=     2.5242674 |
|       IMPR=   300.9462386        VDW=     0.0000000   eefxpot= -2339.7064370 |
|      hbond=     1.1945342        noe=  1325.8452571       tDB=  4519.1884544 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40102 ---- delta_t= 0.0057149 --*
| E(kin)+E(poten)=      4441.748 E(kin)=        16.772 temperature=     24.429 |
|   E(poten)=  4424.9758793       grad=    25.3925958      ANGL=    43.4939371 |
|       BOND=     1.8160519       CDIH=   583.4089788      HBDA=     2.3505868 |
|       IMPR=   304.9828194        VDW=     0.0000000   eefxpot= -2340.7257512 |
|      hbond=     1.2194880        noe=  1314.8713994       tDB=  4513.5583692 |
*------------------------------------------------------------------------------*
ponderosax.py(297):     protocol.initMinimize(dyn,printInterval=400)
ponderosax.py(298):     dyn.run()
*-- POWELL ------ step=      0 --- stepsize=   0.00571 --- energy evals=    2 -*
|   E(poten)=  4424.9758793       grad=    25.3925958      ANGL=    43.4939371 |
|       BOND=     1.8160519       CDIH=   583.4089788      HBDA=     2.3505868 |
|       IMPR=   304.9828194        VDW=     0.0000000   eefxpot= -2340.7257512 |
|      hbond=     1.2194880        noe=  1314.8713994       tDB=  4513.5583692 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    400 --- stepsize=   0.00571 --- energy evals=  804 -*
|   E(poten)=  4412.0603143       grad=    25.2652891      ANGL=    42.7244024 |
|       BOND=     1.5915690       CDIH=   585.2686651      HBDA=     2.6112816 |
|       IMPR=   298.1439356        VDW=     0.0000000   eefxpot= -2338.7507102 |
|      hbond=     1.3081530        noe=  1310.6080457       tDB=  4508.5549722 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    500 --- stepsize=   0.00571 --- energy evals=  200 -*
|   E(poten)=  4410.8791140       grad=    25.2428298      ANGL=    42.5554332 |
|       BOND=     1.4984867       CDIH=   586.6511278      HBDA=     2.4092723 |
|       IMPR=   297.2159430        VDW=     0.0000000   eefxpot= -2339.5818470 |
|      hbond=     1.2181314        noe=  1311.4600762       tDB=  4507.4524905 |
*------------------------------------------------------------------------------*
ponderosax.py(301):     protocol.initMinimize(minc,potList=potList,dEPred=10)
ponderosax.py(302):     minc.run()
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=  4410.8791140       grad=    25.2428298      ANGL=    42.5554332 |
|       BOND=     1.4984867       CDIH=   586.6511278      HBDA=     2.4092723 |
|       IMPR=   297.2159430        VDW=     0.0000000   eefxpot= -2339.5818470 |
|      hbond=     1.2181314        noe=  1311.4600762       tDB=  4507.4524905 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     10 --- stepsize=   0.01000 --- energy evals=   21 -*
|   E(poten)=  3829.3595970       grad=     6.1468593      ANGL=   249.1714678 |
|       BOND=    66.3807220       CDIH=   376.7732754      HBDA=     1.4561861 |
|       IMPR=   129.3624600        VDW=     0.0000000   eefxpot= -2660.3408016 |
|      hbond=     0.4183605        noe=  1185.3882070       tDB=  4480.7497198 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     20 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3693.5164319       grad=     5.5380009      ANGL=   272.7088602 |
|       BOND=    64.3938953       CDIH=   339.8031672      HBDA=     1.4614767 |
|       IMPR=   116.0581213        VDW=     0.0000000   eefxpot= -2719.8946042 |
|      hbond=     0.3976513        noe=  1141.0126067       tDB=  4477.5752574 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     30 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3615.9609089       grad=     3.2358540      ANGL=   310.2688903 |
|       BOND=    73.1366621       CDIH=   314.1497830      HBDA=     1.2023268 |
|       IMPR=   115.0597673        VDW=     0.0000000   eefxpot= -2758.4891369 |
|      hbond=     0.3890208        noe=  1085.7229995       tDB=  4474.5205961 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     40 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3565.8307730       grad=     2.8499970      ANGL=   334.6986530 |
|       BOND=    71.9598533       CDIH=   300.8179332      HBDA=     1.1901411 |
|       IMPR=   113.9571988        VDW=     0.0000000   eefxpot= -2771.6685135 |
|      hbond=     0.4780064        noe=  1047.6659974       tDB=  4466.7315032 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3535.0069090       grad=     2.4223950      ANGL=   348.5485560 |
|       BOND=    72.8636407       CDIH=   290.5138774      HBDA=     1.3744676 |
|       IMPR=   111.0172015        VDW=     0.0000000   eefxpot= -2775.6493463 |
|      hbond=     0.5193825        noe=  1026.4480296       tDB=  4459.3711000 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     60 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3508.9408586       grad=     2.5897932      ANGL=   359.2354731 |
|       BOND=    77.9270358       CDIH=   276.9876348      HBDA=     1.4140310 |
|       IMPR=   112.0338577        VDW=     0.0000000   eefxpot= -2776.1809439 |
|      hbond=     0.5432277        noe=  1006.6933653       tDB=  4450.2871772 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     70 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3488.6788507       grad=     1.8830784      ANGL=   372.5180898 |
|       BOND=    77.7066695       CDIH=   268.8308689      HBDA=     1.4304041 |
|       IMPR=   111.6758914        VDW=     0.0000000   eefxpot= -2779.2666836 |
|      hbond=     0.6077933        noe=   991.8518311       tDB=  4443.3239863 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     80 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3468.9640467       grad=     1.9380373      ANGL=   385.6077540 |
|       BOND=    77.9696079       CDIH=   262.2910662      HBDA=     1.5055500 |
|       IMPR=   112.6693199        VDW=     0.0000000   eefxpot= -2793.4429803 |
|      hbond=     0.6505457        noe=   985.1361424       tDB=  4436.5770409 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     90 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3455.5526317       grad=     1.7964210      ANGL=   397.0797273 |
|       BOND=    80.2193154       CDIH=   258.5012861      HBDA=     1.4822702 |
|       IMPR=   112.4943801        VDW=     0.0000000   eefxpot= -2806.2093610 |
|      hbond=     0.6448112        noe=   979.5300532       tDB=  4431.8101492 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    100 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3445.0845834       grad=     1.4235540      ANGL=   408.6291896 |
|       BOND=    78.9369549       CDIH=   256.9217252      HBDA=     1.5259190 |
|       IMPR=   113.8808551        VDW=     0.0000000   eefxpot= -2812.9200974 |
|      hbond=     0.6442581        noe=   968.7382165       tDB=  4428.7275625 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    110 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3436.3780332       grad=     1.4759417      ANGL=   413.6722046 |
|       BOND=    80.9560806       CDIH=   253.8317084      HBDA=     1.5972915 |
|       IMPR=   116.0941723        VDW=     0.0000000   eefxpot= -2815.0400071 |
|      hbond=     0.6602541        noe=   957.2283993       tDB=  4427.3779296 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    120 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3429.0572332       grad=     1.2093335      ANGL=   422.3720272 |
|       BOND=    80.8773421       CDIH=   246.5987117      HBDA=     1.7523973 |
|       IMPR=   115.7719183        VDW=     0.0000000   eefxpot= -2813.1727542 |
|      hbond=     0.6659434        noe=   948.0863508       tDB=  4426.1052966 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    130 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3422.6504981       grad=     1.3097670      ANGL=   425.1688584 |
|       BOND=    82.0617258       CDIH=   241.4896338      HBDA=     1.9501382 |
|       IMPR=   116.2032937        VDW=     0.0000000   eefxpot= -2813.2311203 |
|      hbond=     0.6720941        noe=   943.8312858       tDB=  4424.5045886 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    140 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3416.5069711       grad=     1.2662752      ANGL=   429.6812727 |
|       BOND=    82.9403822       CDIH=   238.1108254      HBDA=     1.8814187 |
|       IMPR=   116.8368847        VDW=     0.0000000   eefxpot= -2816.4122091 |
|      hbond=     0.6538981        noe=   939.5639514       tDB=  4423.2505469 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    150 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3410.6789737       grad=     1.1499226      ANGL=   435.3163734 |
|       BOND=    82.1922577       CDIH=   237.6324373      HBDA=     1.8307103 |
|       IMPR=   117.6649578        VDW=     0.0000000   eefxpot= -2824.3444676 |
|      hbond=     0.6408025        noe=   937.1806429       tDB=  4422.5652595 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    160 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3406.1853541       grad=     1.0559213      ANGL=   437.0323517 |
|       BOND=    83.3220540       CDIH=   235.2400633      HBDA=     1.8226378 |
|       IMPR=   120.5346031        VDW=     0.0000000   eefxpot= -2828.1131567 |
|      hbond=     0.6281220        noe=   932.5844944       tDB=  4423.1341846 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    170 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3402.1101745       grad=     1.0777896      ANGL=   441.1121613 |
|       BOND=    83.9570061       CDIH=   231.3043327      HBDA=     1.8788005 |
|       IMPR=   123.3960176        VDW=     0.0000000   eefxpot= -2831.0682305 |
|      hbond=     0.6196818        noe=   926.1345052       tDB=  4424.7758997 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    180 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3397.9408870       grad=     0.9751970      ANGL=   445.4634528 |
|       BOND=    86.0788307       CDIH=   227.8101301      HBDA=     1.9620465 |
|       IMPR=   123.9426484        VDW=     0.0000000   eefxpot= -2835.0056965 |
|      hbond=     0.6277470        noe=   921.5267145       tDB=  4425.5350136 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    190 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3393.9986213       grad=     1.1109387      ANGL=   447.6861702 |
|       BOND=    84.9021105       CDIH=   226.8970366      HBDA=     1.8908345 |
|       IMPR=   123.4631845        VDW=     0.0000000   eefxpot= -2837.0115422 |
|      hbond=     0.6328780        noe=   918.7548789       tDB=  4426.7830704 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    200 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3390.0828845       grad=     0.9326621      ANGL=   447.3026970 |
|       BOND=    84.7448822       CDIH=   226.3082394      HBDA=     1.7714209 |
|       IMPR=   123.8309946        VDW=     0.0000000   eefxpot= -2839.1249016 |
|      hbond=     0.6297336        noe=   917.0164101       tDB=  4427.6034083 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    210 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3386.2078804       grad=     0.9437740      ANGL=   446.2986949 |
|       BOND=    82.2639330       CDIH=   224.4931009      HBDA=     1.8889057 |
|       IMPR=   124.1929621        VDW=     0.0000000   eefxpot= -2836.6490990 |
|      hbond=     0.6722808        noe=   916.1562888       tDB=  4426.8908133 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    220 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3381.5826270       grad=     1.0567307      ANGL=   447.6118609 |
|       BOND=    82.2194272       CDIH=   222.8296536      HBDA=     1.9150965 |
|       IMPR=   125.2546328        VDW=     0.0000000   eefxpot= -2835.8543141 |
|      hbond=     0.6681876        noe=   913.1778526       tDB=  4423.7602300 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    230 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3376.7906365       grad=     1.1088427      ANGL=   447.4793393 |
|       BOND=    81.7004646       CDIH=   221.0768423      HBDA=     1.7567288 |
|       IMPR=   123.6307591        VDW=     0.0000000   eefxpot= -2833.1699215 |
|      hbond=     0.6274383        noe=   913.2573202       tDB=  4420.4316654 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    240 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3373.0988652       grad=     0.7768452      ANGL=   447.1278407 |
|       BOND=    80.1505334       CDIH=   219.2452461      HBDA=     1.6662351 |
|       IMPR=   123.2526380        VDW=     0.0000000   eefxpot= -2831.7238006 |
|      hbond=     0.6247609        noe=   914.8499362       tDB=  4417.9054754 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    250 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3369.5385767       grad=     0.9970825      ANGL=   446.8950120 |
|       BOND=    81.7410353       CDIH=   218.9765149      HBDA=     1.7493112 |
|       IMPR=   123.9899762        VDW=     0.0000000   eefxpot= -2831.0285244 |
|      hbond=     0.6459881        noe=   909.9167625       tDB=  4416.6525009 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    260 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3365.7728914       grad=     0.9466356      ANGL=   446.7392549 |
|       BOND=    81.6630974       CDIH=   218.8635877      HBDA=     1.8185444 |
|       IMPR=   125.2868676        VDW=     0.0000000   eefxpot= -2829.7388703 |
|      hbond=     0.6549613        noe=   904.1663121       tDB=  4416.3191362 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    270 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3362.6260018       grad=     0.9243353      ANGL=   445.3052517 |
|       BOND=    81.3929411       CDIH=   217.4809622      HBDA=     1.7456361 |
|       IMPR=   126.6192945        VDW=     0.0000000   eefxpot= -2827.3564939 |
|      hbond=     0.6292996        noe=   901.2986345       tDB=  4415.5104760 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    280 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3359.4927678       grad=     0.9017316      ANGL=   445.3201002 |
|       BOND=    81.7902237       CDIH=   218.5938266      HBDA=     1.6860242 |
|       IMPR=   125.4337064        VDW=     0.0000000   eefxpot= -2825.4822945 |
|      hbond=     0.6177454        noe=   897.4647170       tDB=  4414.0687188 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    290 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3356.8748939       grad=     0.7502799      ANGL=   443.0524440 |
|       BOND=    81.9989874       CDIH=   217.4273814      HBDA=     1.7683140 |
|       IMPR=   125.7578894        VDW=     0.0000000   eefxpot= -2823.3870923 |
|      hbond=     0.6335896        noe=   897.0176220       tDB=  4412.6057585 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    300 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3355.4120810       grad=     0.5802304      ANGL=   442.6869656 |
|       BOND=    81.5974339       CDIH=   216.0893039      HBDA=     1.8106084 |
|       IMPR=   126.6879656        VDW=     0.0000000   eefxpot= -2823.0881481 |
|      hbond=     0.6406098        noe=   897.4708233       tDB=  4411.5165185 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    310 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3354.0736596       grad=     0.5892858      ANGL=   442.4401665 |
|       BOND=    81.1587738       CDIH=   215.6843902      HBDA=     1.7735373 |
|       IMPR=   127.3236415        VDW=     0.0000000   eefxpot= -2823.1897148 |
|      hbond=     0.6381368        noe=   897.2857915       tDB=  4410.9589369 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    320 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3352.4418977       grad=     0.6913920      ANGL=   442.7845651 |
|       BOND=    80.5716261       CDIH=   215.7004697      HBDA=     1.7363718 |
|       IMPR=   127.1486855        VDW=     0.0000000   eefxpot= -2822.4027442 |
|      hbond=     0.6276544        noe=   895.7167337       tDB=  4410.5585357 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    330 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3351.0575252       grad=     0.4868947      ANGL=   443.7699084 |
|       BOND=    80.6485332       CDIH=   214.9035934      HBDA=     1.7301154 |
|       IMPR=   127.7980457        VDW=     0.0000000   eefxpot= -2823.0094821 |
|      hbond=     0.6375911        noe=   894.7653332       tDB=  4409.8138869 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    340 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3350.0189899       grad=     0.4558241      ANGL=   443.5113766 |
|       BOND=    80.3461104       CDIH=   215.7553940      HBDA=     1.7742945 |
|       IMPR=   128.2781401        VDW=     0.0000000   eefxpot= -2824.2243315 |
|      hbond=     0.6338858        noe=   894.8315266       tDB=  4409.1125933 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    350 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3349.2337455       grad=     0.4158634      ANGL=   443.9111966 |
|       BOND=    80.6613361       CDIH=   216.5775911      HBDA=     1.8105549 |
|       IMPR=   128.4127346        VDW=     0.0000000   eefxpot= -2825.1008315 |
|      hbond=     0.6292196        noe=   893.8091115       tDB=  4408.5228326 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    360 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3348.5477784       grad=     0.3616489      ANGL=   443.6087956 |
|       BOND=    81.1055585       CDIH=   216.8811821      HBDA=     1.7887639 |
|       IMPR=   129.1048698        VDW=     0.0000000   eefxpot= -2825.3218180 |
|      hbond=     0.6235765        noe=   892.4878663       tDB=  4408.2689837 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    370 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3347.9798989       grad=     0.3527916      ANGL=   444.0607538 |
|       BOND=    80.7620747       CDIH=   217.1674283      HBDA=     1.7360043 |
|       IMPR=   129.2221094        VDW=     0.0000000   eefxpot= -2824.6525593 |
|      hbond=     0.6118182        noe=   891.1545498       tDB=  4407.9177198 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    380 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3347.4741017       grad=     0.3641857      ANGL=   443.1403940 |
|       BOND=    80.7539427       CDIH=   217.7243418      HBDA=     1.7435061 |
|       IMPR=   129.5501127        VDW=     0.0000000   eefxpot= -2823.1204901 |
|      hbond=     0.6102167        noe=   889.7998375       tDB=  4407.2722403 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    390 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3347.0439603       grad=     0.3324256      ANGL=   443.8254733 |
|       BOND=    80.9549062       CDIH=   217.6203064      HBDA=     1.7561372 |
|       IMPR=   130.1581416        VDW=     0.0000000   eefxpot= -2822.8936587 |
|      hbond=     0.6088349        noe=   888.6619998       tDB=  4406.3518197 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    400 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3346.3838366       grad=     0.4441371      ANGL=   444.9646250 |
|       BOND=    81.3010912       CDIH=   217.6029828      HBDA=     1.7481028 |
|       IMPR=   130.8602355        VDW=     0.0000000   eefxpot= -2822.7435177 |
|      hbond=     0.6111606        noe=   887.1614030       tDB=  4404.8777535 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    410 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3345.5631271       grad=     0.4148415      ANGL=   447.0856696 |
|       BOND=    81.7280804       CDIH=   217.3778381      HBDA=     1.7482378 |
|       IMPR=   130.5864032        VDW=     0.0000000   eefxpot= -2822.5747074 |
|      hbond=     0.6086570        noe=   886.6634566       tDB=  4402.3394917 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    420 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3344.8188893       grad=     0.4411432      ANGL=   448.9063988 |
|       BOND=    82.2514574       CDIH=   217.4041908      HBDA=     1.7679077 |
|       IMPR=   131.0501035        VDW=     0.0000000   eefxpot= -2823.0723062 |
|      hbond=     0.6056661        noe=   885.4727369       tDB=  4400.4327342 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    430 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3344.3319427       grad=     0.3470947      ANGL=   448.7846539 |
|       BOND=    82.0300227       CDIH=   217.3369336      HBDA=     1.7748074 |
|       IMPR=   131.6695524        VDW=     0.0000000   eefxpot= -2822.6489098 |
|      hbond=     0.6097028        noe=   885.0736060       tDB=  4399.7015736 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    440 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3343.8067157       grad=     0.3144432      ANGL=   448.4667557 |
|       BOND=    81.8975446       CDIH=   216.9314683      HBDA=     1.7692270 |
|       IMPR=   131.9412227        VDW=     0.0000000   eefxpot= -2822.7113017 |
|      hbond=     0.6147453        noe=   885.0485743       tDB=  4399.8484796 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    450 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3343.2653997       grad=     0.3692334      ANGL=   448.1223034 |
|       BOND=    81.7282073       CDIH=   217.3771676      HBDA=     1.7620497 |
|       IMPR=   131.6862064        VDW=     0.0000000   eefxpot= -2823.6249665 |
|      hbond=     0.6150793        noe=   885.7011563       tDB=  4399.8981962 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    460 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3342.7623874       grad=     0.3926714      ANGL=   448.2120912 |
|       BOND=    81.5534014       CDIH=   217.1864922      HBDA=     1.7728773 |
|       IMPR=   131.8658774        VDW=     0.0000000   eefxpot= -2824.3014820 |
|      hbond=     0.6184738        noe=   886.1327799       tDB=  4399.7218763 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    470 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3342.2845873       grad=     0.3255894      ANGL=   448.6787531 |
|       BOND=    81.4380356       CDIH=   216.8730252      HBDA=     1.7751368 |
|       IMPR=   132.1626029        VDW=     0.0000000   eefxpot= -2824.5087805 |
|      hbond=     0.6236588        noe=   885.5672248       tDB=  4399.6749306 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    480 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3341.8527580       grad=     0.3539820      ANGL=   449.8012399 |
|       BOND=    81.5947526       CDIH=   216.5296554      HBDA=     1.7661813 |
|       IMPR=   132.2022704        VDW=     0.0000000   eefxpot= -2824.8991229 |
|      hbond=     0.6383184        noe=   884.7847446       tDB=  4399.4347182 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    490 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3341.5219511       grad=     0.2433897      ANGL=   451.3176380 |
|       BOND=    82.1735213       CDIH=   215.6381058      HBDA=     1.7691428 |
|       IMPR=   132.3974273        VDW=     0.0000000   eefxpot= -2825.1640274 |
|      hbond=     0.6404753        noe=   883.6756941       tDB=  4399.0739738 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    500 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3341.2257815       grad=     0.2744447      ANGL=   451.8801102 |
|       BOND=    82.2812173       CDIH=   215.1454149      HBDA=     1.7690171 |
|       IMPR=   132.4609721        VDW=     0.0000000   eefxpot= -2825.1444043 |
|      hbond=     0.6446737        noe=   883.3192750       tDB=  4398.8695055 |
*------------------------------------------------------------------------------*
ponderosax.py(304):     pass
StructureLoop: calculating structure 3
ponderosax.py(244):     from monteCarlo import randomizeTorsions
ponderosax.py(245):     randomizeTorsions(dyn)
ponderosax.py(246):     protocol.fixupCovalentGeom(maxIters=100,useVDW=1)
ponderosax.py(250):     if os.path.exists("aco.tbl"):
ponderosax.py(251):         from torsionTools import setTorsionsFromTable
ponderosax.py(252):         setTorsionsFromTable("aco.tbl")
ponderosax.py(255):     from simulationTools import InitialParams
ponderosax.py(256):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(257):     InitialParams( highTempParams )
[stdin](1): execfile('./ponderosax.py')
__main__(2): ??
__main__(3): ??
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(260):     protocol.initMinimize(dyn,potList=potList,
ponderosax.py(261):                           numSteps=50,printInterval=25)
ponderosax.py(262):     dyn.run()
*-- POWELL ------ step=      0 --- stepsize=   0.00571 --- energy evals=    2 -*
|   E(poten)= 11753.3661969       grad=    26.3494684      ANGL=    16.4706965 |
|       BOND=     1.2246340       CDIH=  1606.6408741      HBDA=     0.1678676 |
|       IMPR=     0.2315871        VDW=   892.8008292   eefxpot=     0.0000000 |
|      hbond=     0.2855883        noe=  9230.1953236       tDB=     5.3487966 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     25 --- stepsize=   0.00571 --- energy evals=   74 -*
|   E(poten)=  2504.0145408       grad=     6.4861231      ANGL=    18.6375066 |
|       BOND=     1.4601915       CDIH=    56.7703965      HBDA=     3.9019621 |
|       IMPR=    76.5971242        VDW=  1290.2090636   eefxpot=     0.0000000 |
|      hbond=     8.5139419        noe=  1042.4687887       tDB=     5.4555656 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.00571 --- energy evals=   54 -*
|   E(poten)=  1858.5024817       grad=     4.0711602      ANGL=    18.2103700 |
|       BOND=     1.2594130       CDIH=    10.5919853      HBDA=     0.5587451 |
|       IMPR=    62.6429158        VDW=  1107.7757330   eefxpot=     0.0000000 |
|      hbond=     0.2165037        noe=   651.7796049       tDB=     5.4672110 |
*------------------------------------------------------------------------------*
ponderosax.py(265):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(266):                           initVelocities=1,finalTime=1000,numSteps=10000,printInterval=2000)
ponderosax.py(267):     dyn.setETolerance(init_t/100) # used to det. stepsize. default: temp/1000
ponderosax.py(268):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      4199.690 E(kin)=      2341.187 temperature=   3409.954 |
|   E(poten)=  1858.5024817       grad=     4.0711602      ANGL=    18.2103700 |
|       BOND=     1.2594130       CDIH=    10.5919853      HBDA=     0.5587451 |
|       IMPR=    62.6429158        VDW=  1107.7757330   eefxpot=     0.0000000 |
|      hbond=     0.2165037        noe=   651.7796049       tDB=     5.4672110 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   2000 ---- time=    18.597 ---- delta_t= 0.0080809 --*
| E(kin)+E(poten)=      4326.281 E(kin)=      2400.030 temperature=   3495.658 |
|   E(poten)=  1926.2516418       grad=    12.5416331      ANGL=    68.6591731 |
|       BOND=    17.2609975       CDIH=   103.7747064      HBDA=     1.7054632 |
|       IMPR=   304.9305507        VDW=   965.5321530   eefxpot=     0.0000000 |
|      hbond=     8.3531551        noe=   450.4025322       tDB=     5.6329107 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   4000 ---- time=    36.456 ---- delta_t= 0.0088961 --*
| E(kin)+E(poten)=      4145.677 E(kin)=      2409.881 temperature=   3510.007 |
|   E(poten)=  1735.7954339       grad=    11.3163815      ANGL=    64.6832818 |
|       BOND=    12.5921310       CDIH=   101.3381242      HBDA=     4.7873435 |
|       IMPR=   204.4859420        VDW=   849.1394730   eefxpot=     0.0000000 |
|      hbond=     3.9054744        noe=   489.2717406       tDB=     5.5919235 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   6000 ---- time=    52.833 ---- delta_t= 0.0092942 --*
| E(kin)+E(poten)=      4008.431 E(kin)=      2425.723 temperature=   3533.081 |
|   E(poten)=  1582.7078300       grad=     8.9937224      ANGL=    45.2969875 |
|       BOND=     7.8108397       CDIH=    76.1500936      HBDA=     1.3049065 |
|       IMPR=   175.6883367        VDW=   912.9716582   eefxpot=     0.0000000 |
|      hbond=     3.2688777        noe=   354.6107127       tDB=     5.6054175 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   8000 ---- time=    70.289 ---- delta_t= 0.0087831 --*
| E(kin)+E(poten)=      4023.057 E(kin)=      2418.822 temperature=   3523.029 |
|   E(poten)=  1604.2354629       grad=     7.8745229      ANGL=    56.6841300 |
|       BOND=     2.2670049       CDIH=    39.0306551      HBDA=     0.0172719 |
|       IMPR=   169.4624283        VDW=   825.0143658   eefxpot=     0.0000000 |
|      hbond=     1.5905205        noe=   504.5574748       tDB=     5.6116115 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=  10000 ---- time=    87.465 ---- delta_t=  0.009018 --*
| E(kin)+E(poten)=      4278.344 E(kin)=      2402.393 temperature=   3499.100 |
|   E(poten)=  1875.9513614       grad=     8.1830518      ANGL=    46.4613161 |
|       BOND=     2.7448632       CDIH=    55.0102898      HBDA=     2.2786613 |
|       IMPR=   182.3841078        VDW=   931.4527135   eefxpot=     0.0000000 |
|      hbond=     5.4300113        noe=   644.7298424       tDB=     5.4595560 |
*------------------------------------------------------------------------------*
ponderosax.py(271):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(272):                           finalTime=40,numSteps=400,printInterval=200)
ponderosax.py(273):     protocol.initNBond()
ponderosax.py(274):     dyn.setETolerance( init_t/100 )
ponderosax.py(275):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=    143595.480 E(kin)=      2402.393 temperature=   3499.100 |
|   E(poten)=141193.0872761       grad=   156.2933295      ANGL=    46.4613161 |
|       BOND=     2.7448632       CDIH=    55.0102898      HBDA=     2.2786613 |
|       IMPR=   182.3841078        VDW=140248.5886281   eefxpot=     0.0000000 |
|      hbond=     5.4300113        noe=   644.7298424       tDB=     5.4595560 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    200 ---- time=    1.0031 ---- delta_t=  0.011139 --*
| E(kin)+E(poten)=     11183.548 E(kin)=      2537.923 temperature=   3696.501 |
|   E(poten)=  8645.6242202       grad=    36.3432354      ANGL=    18.2975441 |
|       BOND=     1.3480545       CDIH=   366.1876673      HBDA=     0.0274816 |
|       IMPR=  1063.0511776        VDW=  5321.4060157   eefxpot=     0.0000000 |
|      hbond=   188.6988381        noe=  1681.3566013       tDB=     5.2508399 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    400 ---- time=    3.2088 ---- delta_t=   0.01118 --*
| E(kin)+E(poten)=      9904.194 E(kin)=      2465.164 temperature=   3590.527 |
|   E(poten)=  7439.0299600       grad=    32.0068151      ANGL=    20.1596514 |
|       BOND=     1.3757457       CDIH=   225.9232013      HBDA=     0.7594085 |
|       IMPR=   798.3245419        VDW=  4320.5903287   eefxpot=     0.0000000 |
|      hbond=    47.7993449        noe=  2018.9584156       tDB=     5.1393219 |
*------------------------------------------------------------------------------*
ponderosax.py(278):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(281):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,initVelocities=1,
ponderosax.py(282):                           finalTime=30,numSteps=30000,printInterval=2000)
ponderosax.py(283):     dyn.setETolerance( init_t/100 )
ponderosax.py(284):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      5421.059 E(kin)=      2615.193 temperature=   3809.044 |
|   E(poten)=  2805.8667433       grad=    15.4574671      ANGL=    20.1596514 |
|       BOND=     1.3757457       CDIH=   225.9232013      HBDA=     0.7594085 |
|       IMPR=   798.3245419        VDW=     0.0000000   eefxpot=  -312.5728880 |
|      hbond=    47.7993449        noe=  2018.9584156       tDB=     5.1393219 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   2000 ---- time=    19.086 ---- delta_t=  0.010336 --*
| E(kin)+E(poten)=      4146.820 E(kin)=      2402.766 temperature=   3499.644 |
|   E(poten)=  1744.0535152       grad=    13.9502912      ANGL=    61.9535074 |
|       BOND=     2.0779992       CDIH=   179.6304310      HBDA=     0.2407342 |
|       IMPR=   448.4666816        VDW=     0.0000000   eefxpot=    92.8077251 |
|      hbond=    14.5786361        noe=   938.7367040       tDB=     5.5610965 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   3137 ---- time=    30.005 ---- delta_t=  0.011589 --*
| E(kin)+E(poten)=      3306.339 E(kin)=      2421.602 temperature=   3527.079 |
|   E(poten)=   884.7361629       grad=     9.7328743      ANGL=    39.3561296 |
|       BOND=     5.6265809       CDIH=    73.8782714      HBDA=     3.0769240 |
|       IMPR=   265.4426555        VDW=     0.0000000   eefxpot=   -76.1822742 |
|      hbond=     2.5338373        noe=   565.6062899       tDB=     5.3977485 |
*------------------------------------------------------------------------------*
ponderosax.py(287):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(290):     protocol.initDynamics(dyn,potList=potList,
ponderosax.py(291):                           finalTime=0.4,numSteps=200,printInterval=200)
ponderosax.py(294):     cool.run()
AnnealLoop: current temperature: 3500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      3306.339 E(kin)=      2421.602 temperature=   3527.079 |
|   E(poten)=   884.7361629       grad=     9.7328743      ANGL=    39.3561296 |
|       BOND=     5.6265809       CDIH=    73.8782714      HBDA=     3.0769240 |
|       IMPR=   265.4426555        VDW=     0.0000000   eefxpot=   -76.1822742 |
|      hbond=     2.5338373        noe=   565.6062899       tDB=     5.3977485 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    112 ---- time=    0.4037 ---- delta_t= 0.0053207 --*
| E(kin)+E(poten)=      3250.281 E(kin)=      2402.338 temperature=   3499.020 |
|   E(poten)=   847.9426453       grad=    10.3670409      ANGL=    49.3785808 |
|       BOND=    12.2656763       CDIH=    67.9110987      HBDA=     3.3938785 |
|       IMPR=   254.7821698        VDW=     0.0000000   eefxpot=   -88.5850296 |
|      hbond=     4.1067165        noe=   539.3097467       tDB=     5.3798076 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053207 --*
| E(kin)+E(poten)=      3257.241 E(kin)=      2402.338 temperature=   3499.020 |
|   E(poten)=   854.9025867       grad=    10.3983436      ANGL=    49.5416042 |
|       BOND=    12.2656763       CDIH=    67.9110987      HBDA=     3.3938785 |
|       IMPR=   256.9011931        VDW=     0.0000000   eefxpot=   -89.3217913 |
|      hbond=     4.1067165        noe=   544.5890498       tDB=     5.5151608 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     85 ---- time=   0.40419 ---- delta_t=  0.005352 --*
| E(kin)+E(poten)=      3229.481 E(kin)=      2357.109 temperature=   3433.143 |
|   E(poten)=   872.3727466       grad=    11.8028246      ANGL=   102.5814364 |
|       BOND=     6.3667594       CDIH=   117.3790951      HBDA=     0.2223076 |
|       IMPR=   207.0113667        VDW=     0.0000000   eefxpot=  -107.0306294 |
|      hbond=     3.6767191        noe=   536.6500524       tDB=     5.5156393 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005352 --*
| E(kin)+E(poten)=      3236.043 E(kin)=      2357.109 temperature=   3433.143 |
|   E(poten)=   878.9347895       grad=    11.8365402      ANGL=   102.9200937 |
|       BOND=     6.3667594       CDIH=   117.3790951      HBDA=     0.2223076 |
|       IMPR=   208.7330448        VDW=     0.0000000   eefxpot=  -107.9207848 |
|      hbond=     3.6767191        noe=   541.9031473       tDB=     5.6544074 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40139 ---- delta_t= 0.0052502 --*
| E(kin)+E(poten)=      3295.116 E(kin)=      2361.589 temperature=   3439.669 |
|   E(poten)=   933.5267946       grad=    11.8899301      ANGL=    80.2534440 |
|       BOND=     8.9491404       CDIH=    82.5154606      HBDA=     0.4816210 |
|       IMPR=   308.4592654        VDW=     0.0000000   eefxpot=  -138.4079512 |
|      hbond=     0.0748365        noe=   585.5324980       tDB=     5.6684799 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052502 --*
| E(kin)+E(poten)=      3302.670 E(kin)=      2361.589 temperature=   3439.669 |
|   E(poten)=   941.0804209       grad=    11.9268248      ANGL=    80.5183940 |
|       BOND=     8.9491404       CDIH=    82.5154606      HBDA=     0.4816210 |
|       IMPR=   311.0247457        VDW=     0.0000000   eefxpot=  -139.5591012 |
|      hbond=     0.0748365        noe=   591.2642275       tDB=     5.8110965 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40508 ---- delta_t= 0.0059397 --*
| E(kin)+E(poten)=      3358.236 E(kin)=      2385.097 temperature=   3473.908 |
|   E(poten)=   973.1398065       grad=    10.3937059      ANGL=    46.7297912 |
|       BOND=     9.1153848       CDIH=    64.3656338      HBDA=     0.9344184 |
|       IMPR=   412.7194159        VDW=     0.0000000   eefxpot=  -164.2468159 |
|      hbond=     1.5827854        noe=   596.1276463       tDB=     5.8115466 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059397 --*
| E(kin)+E(poten)=      3366.439 E(kin)=      2385.097 temperature=   3473.908 |
|   E(poten)=   981.3423500       grad=    10.4361549      ANGL=    46.8840669 |
|       BOND=     9.1153848       CDIH=    64.3656338      HBDA=     0.9344184 |
|       IMPR=   416.1523062        VDW=     0.0000000   eefxpot=  -165.6129773 |
|      hbond=     1.5827854        noe=   601.9629703       tDB=     5.9577613 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40169 ---- delta_t= 0.0060584 --*
| E(kin)+E(poten)=      3522.013 E(kin)=      2355.891 temperature=   3431.370 |
|   E(poten)=  1166.1215866       grad=    11.5948794      ANGL=    49.8319324 |
|       BOND=     7.9649280       CDIH=    94.8679799      HBDA=     2.1596902 |
|       IMPR=   485.7885028        VDW=     0.0000000   eefxpot=  -105.4720019 |
|      hbond=    11.4493142        noe=   613.5351781       tDB=     5.9960628 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060584 --*
| E(kin)+E(poten)=      3531.497 E(kin)=      2355.891 temperature=   3431.370 |
|   E(poten)=  1175.6056184       grad=    11.6401230      ANGL=    49.9964494 |
|       BOND=     7.9649280       CDIH=    94.8679799      HBDA=     2.1596902 |
|       IMPR=   489.8287276        VDW=     0.0000000   eefxpot=  -106.3491955 |
|      hbond=    11.4493142        noe=   619.5408048       tDB=     6.1469199 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40444 ---- delta_t= 0.0053645 --*
| E(kin)+E(poten)=      3462.557 E(kin)=      2366.696 temperature=   3447.108 |
|   E(poten)=  1095.8605253       grad=    11.7838959      ANGL=    39.8807794 |
|       BOND=    14.9223514       CDIH=   103.3745716      HBDA=     1.4984070 |
|       IMPR=   417.6502883        VDW=     0.0000000   eefxpot=   -92.9792505 |
|      hbond=     1.7091308        noe=   603.7013351       tDB=     6.1029122 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053645 --*
| E(kin)+E(poten)=      3471.452 E(kin)=      2366.696 temperature=   3447.108 |
|   E(poten)=  1104.7557186       grad=    11.8211124      ANGL=    40.0124513 |
|       BOND=    14.9223514       CDIH=   103.3745716      HBDA=     1.4984070 |
|       IMPR=   421.1240188        VDW=     0.0000000   eefxpot=   -93.7525886 |
|      hbond=     1.7091308        noe=   609.6109194       tDB=     6.2564568 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     93 ---- time=   0.40418 ---- delta_t= 0.0044888 --*
| E(kin)+E(poten)=      3288.267 E(kin)=      2363.988 temperature=   3443.164 |
|   E(poten)=   924.2786801       grad=    11.5835766      ANGL=    61.6651962 |
|       BOND=    14.5716746       CDIH=    69.4094245      HBDA=     7.7610074 |
|       IMPR=   295.8290875        VDW=     0.0000000   eefxpot=  -116.5895108 |
|      hbond=     6.7484015        noe=   578.5738093       tDB=     6.3095900 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0044888 --*
| E(kin)+E(poten)=      3295.784 E(kin)=      2363.988 temperature=   3443.164 |
|   E(poten)=   931.7951594       grad=    11.6202842      ANGL=    61.8687724 |
|       BOND=    14.5716746       CDIH=    69.4094245      HBDA=     7.7610074 |
|       IMPR=   298.2892819        VDW=     0.0000000   eefxpot=  -117.5591006 |
|      hbond=     6.7484015        noe=   584.2373646       tDB=     6.4683332 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     88 ---- time=   0.40279 ---- delta_t= 0.0053902 --*
| E(kin)+E(poten)=      3278.229 E(kin)=      2332.431 temperature=   3397.201 |
|   E(poten)=   945.7977343       grad=    11.5842673      ANGL=    86.0753219 |
|       BOND=     3.9441055       CDIH=    70.3745687      HBDA=     1.2811000 |
|       IMPR=   324.0121904        VDW=     0.0000000   eefxpot=   -96.5687107 |
|      hbond=     6.6246269        noe=   543.5579746       tDB=     6.4965571 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053902 --*
| E(kin)+E(poten)=      3285.889 E(kin)=      2332.431 temperature=   3397.201 |
|   E(poten)=   953.4578688       grad=    11.6280655      ANGL=    86.3594947 |
|       BOND=     3.9441055       CDIH=    70.3745687      HBDA=     1.2811000 |
|       IMPR=   326.7071654        VDW=     0.0000000   eefxpot=   -97.3719221 |
|      hbond=     6.6246269        noe=   548.8787212       tDB=     6.6600084 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40252 ---- delta_t= 0.0045718 --*
| E(kin)+E(poten)=      3163.207 E(kin)=      2336.728 temperature=   3403.459 |
|   E(poten)=   826.4784705       grad=    10.5124912      ANGL=    45.7299682 |
|       BOND=     5.1543794       CDIH=    93.7683959      HBDA=     1.4369155 |
|       IMPR=   256.6270875        VDW=     0.0000000   eefxpot=  -100.5654039 |
|      hbond=     3.4290996        noe=   514.2860427       tDB=     6.6119856 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0045718 --*
| E(kin)+E(poten)=      3169.856 E(kin)=      2336.728 temperature=   3403.459 |
|   E(poten)=   833.1279732       grad=    10.5451956      ANGL=    45.8809474 |
|       BOND=     5.1543794       CDIH=    93.7683959      HBDA=     1.4369155 |
|       IMPR=   258.7615116        VDW=     0.0000000   eefxpot=  -101.4018286 |
|      hbond=     3.4290996        noe=   519.3202155       tDB=     6.7783368 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40066 ---- delta_t= 0.0054831 --*
| E(kin)+E(poten)=      3197.960 E(kin)=      2332.815 temperature=   3397.759 |
|   E(poten)=   865.1453539       grad=    10.6537430      ANGL=    44.7431197 |
|       BOND=     2.9037640       CDIH=    94.8074782      HBDA=     0.3265040 |
|       IMPR=   295.4298469        VDW=     0.0000000   eefxpot=   -71.7322669 |
|      hbond=     6.5284099        noe=   485.3616689       tDB=     6.7768292 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054831 --*
| E(kin)+E(poten)=      3204.890 E(kin)=      2332.815 temperature=   3397.759 |
|   E(poten)=   872.0753536       grad=    10.6939145      ANGL=    44.8908324 |
|       BOND=     2.9037640       CDIH=    94.8074782      HBDA=     0.3265040 |
|       IMPR=   297.8870253        VDW=     0.0000000   eefxpot=   -72.3288857 |
|      hbond=     6.5284099        noe=   490.1128959       tDB=     6.9473295 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40095 ---- delta_t= 0.0054982 --*
| E(kin)+E(poten)=      3118.493 E(kin)=      2335.415 temperature=   3401.546 |
|   E(poten)=   783.0784091       grad=    11.3314605      ANGL=    51.8048828 |
|       BOND=     5.7204796       CDIH=   107.2521052      HBDA=     0.6714535 |
|       IMPR=   236.7888971        VDW=     0.0000000   eefxpot=  -109.8358299 |
|      hbond=     7.5601961        noe=   476.1586817       tDB=     6.9575430 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054982 --*
| E(kin)+E(poten)=      3124.556 E(kin)=      2335.415 temperature=   3401.546 |
|   E(poten)=   789.1412193       grad=    11.3614480      ANGL=    51.9759226 |
|       BOND=     5.7204796       CDIH=   107.2521052      HBDA=     0.6714535 |
|       IMPR=   238.7582255        VDW=     0.0000000   eefxpot=  -110.7493137 |
|      hbond=     7.5601961        noe=   480.8195586       tDB=     7.1325919 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40118 ---- delta_t= 0.0063411 --*
| E(kin)+E(poten)=      3126.177 E(kin)=      2264.173 temperature=   3297.783 |
|   E(poten)=   862.0032931       grad=    12.1987543      ANGL=    73.1508220 |
|       BOND=    10.1902647       CDIH=    93.6110279      HBDA=     0.7969897 |
|       IMPR=   266.9573369        VDW=     0.0000000   eefxpot=   -53.4549228 |
|      hbond=     7.2953768        noe=   456.2970402       tDB=     7.1593577 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063411 --*
| E(kin)+E(poten)=      3132.841 E(kin)=      2264.173 temperature=   3297.783 |
|   E(poten)=   868.6671629       grad=    12.2369539      ANGL=    73.3923191 |
|       BOND=    10.1902647       CDIH=    93.6110279      HBDA=     0.7969897 |
|       IMPR=   269.1775356        VDW=     0.0000000   eefxpot=   -53.8994903 |
|      hbond=     7.2953768        noe=   460.7636582       tDB=     7.3394811 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40155 ---- delta_t= 0.0057773 --*
| E(kin)+E(poten)=      3150.716 E(kin)=      2332.268 temperature=   3396.962 |
|   E(poten)=   818.4481326       grad=    10.7795134      ANGL=    42.2256239 |
|       BOND=     2.3493216       CDIH=    82.9787258      HBDA=     0.5293198 |
|       IMPR=   342.4815511        VDW=     0.0000000   eefxpot=  -116.7318296 |
|      hbond=     2.9976643        noe=   454.2942088       tDB=     7.3235470 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057773 --*
| E(kin)+E(poten)=      3157.364 E(kin)=      2332.268 temperature=   3396.962 |
|   E(poten)=   825.0964760       grad=    10.8187312      ANGL=    42.3650237 |
|       BOND=     2.3493216       CDIH=    82.9787258      HBDA=     0.5293198 |
|       IMPR=   345.3302436        VDW=     0.0000000   eefxpot=  -117.7027814 |
|      hbond=     2.9976643        noe=   458.7411571       tDB=     7.5078016 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40516 ---- delta_t=  0.006181 --*
| E(kin)+E(poten)=      3225.762 E(kin)=      2284.786 temperature=   3327.805 |
|   E(poten)=   940.9761077       grad=    12.1466493      ANGL=    45.7227940 |
|       BOND=    11.3138645       CDIH=   102.0097676      HBDA=     0.9570024 |
|       IMPR=   372.8982416        VDW=     0.0000000   eefxpot=   -77.0549846 |
|      hbond=     9.5545089        noe=   468.0092912       tDB=     7.5656222 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006181 --*
| E(kin)+E(poten)=      3233.145 E(kin)=      2284.786 temperature=   3327.805 |
|   E(poten)=   948.3591215       grad=    12.1868933      ANGL=    45.8737462 |
|       BOND=    11.3138645       CDIH=   102.0097676      HBDA=     0.9570024 |
|       IMPR=   375.9994600        VDW=     0.0000000   eefxpot=   -77.6958145 |
|      hbond=     9.5545089        noe=   472.5906158       tDB=     7.7559706 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40126 ---- delta_t= 0.0071821 --*
| E(kin)+E(poten)=      3167.107 E(kin)=      2282.833 temperature=   3324.961 |
|   E(poten)=   884.2737903       grad=    11.3505987      ANGL=    27.9430470 |
|       BOND=     3.3911715       CDIH=   113.9609186      HBDA=     0.6637924 |
|       IMPR=   311.3638107        VDW=     0.0000000   eefxpot=   -29.4020092 |
|      hbond=     1.8583406        noe=   446.8336433       tDB=     7.6610755 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071821 --*
| E(kin)+E(poten)=      3174.111 E(kin)=      2282.833 temperature=   3324.961 |
|   E(poten)=   891.2779146       grad=    11.3896897      ANGL=    28.0353032 |
|       BOND=     3.3911715       CDIH=   113.9609186      HBDA=     0.6637924 |
|       IMPR=   313.9535459        VDW=     0.0000000   eefxpot=   -29.6465573 |
|      hbond=     1.8583406        noe=   451.2075789       tDB=     7.8538207 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40328 ---- delta_t= 0.0059365 --*
| E(kin)+E(poten)=      3079.942 E(kin)=      2265.901 temperature=   3300.299 |
|   E(poten)=   814.0409095       grad=    11.5309194      ANGL=    44.0782003 |
|       BOND=     5.2303372       CDIH=   101.3970033      HBDA=     1.0958855 |
|       IMPR=   294.6832856        VDW=     0.0000000   eefxpot=   -70.1748327 |
|      hbond=     6.5918220        noe=   423.3030881       tDB=     7.8361202 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059365 --*
| E(kin)+E(poten)=      3086.295 E(kin)=      2265.901 temperature=   3300.299 |
|   E(poten)=   820.3944398       grad=    11.5708489      ANGL=    44.2237211 |
|       BOND=     5.2303372       CDIH=   101.3970033      HBDA=     1.0958855 |
|       IMPR=   297.1341042        VDW=     0.0000000   eefxpot=   -70.7584619 |
|      hbond=     6.5918220        noe=   427.4467553       tDB=     8.0332730 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40555 ---- delta_t= 0.0075279 --*
| E(kin)+E(poten)=      3198.355 E(kin)=      2282.309 temperature=   3324.198 |
|   E(poten)=   916.0452471       grad=    11.0290162      ANGL=    29.5866632 |
|       BOND=     2.2114734       CDIH=    68.0754938      HBDA=     2.3200617 |
|       IMPR=   378.4161780        VDW=     0.0000000   eefxpot=   -35.1642756 |
|      hbond=    10.2089335        noe=   452.3742681       tDB=     8.0164510 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075279 --*
| E(kin)+E(poten)=      3205.937 E(kin)=      2282.309 temperature=   3324.198 |
|   E(poten)=   923.6276600       grad=    11.0829359      ANGL=    29.6843427 |
|       BOND=     2.2114734       CDIH=    68.0754938      HBDA=     2.3200617 |
|       IMPR=   381.5636110        VDW=     0.0000000   eefxpot=   -35.4567505 |
|      hbond=    10.2089335        noe=   456.8023556       tDB=     8.2181387 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40889 ---- delta_t= 0.0092334 --*
| E(kin)+E(poten)=      3234.500 E(kin)=      2202.814 temperature=   3208.412 |
|   E(poten)=  1031.6863501       grad=    13.6786442      ANGL=    54.2556983 |
|       BOND=    14.7279070       CDIH=    97.0314239      HBDA=     0.5207848 |
|       IMPR=   382.2129118        VDW=     0.0000000   eefxpot=    39.5688056 |
|      hbond=     9.1061912        noe=   425.8977297       tDB=     8.3648977 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0092334 --*
| E(kin)+E(poten)=      3242.567 E(kin)=      2202.814 temperature=   3208.412 |
|   E(poten)=  1039.7528021       grad=    13.7338850      ANGL=    54.4348224 |
|       BOND=    14.7279070       CDIH=    97.0314239      HBDA=     0.5207848 |
|       IMPR=   385.3915977        VDW=     0.0000000   eefxpot=    39.8978809 |
|      hbond=     9.1061912        noe=   430.0668394       tDB=     8.5753547 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=    0.4048 ---- delta_t= 0.0081278 --*
| E(kin)+E(poten)=      3306.944 E(kin)=      2241.815 temperature=   3265.217 |
|   E(poten)=  1065.1296041       grad=    13.8648225      ANGL=    56.7267575 |
|       BOND=    10.9589475       CDIH=   179.7878189      HBDA=     1.7910711 |
|       IMPR=   420.2939243        VDW=     0.0000000   eefxpot=   -86.3099853 |
|      hbond=     3.4481615        noe=   469.9184527       tDB=     8.5144558 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0081278 --*
| E(kin)+E(poten)=      3314.724 E(kin)=      2241.815 temperature=   3265.217 |
|   E(poten)=  1072.9090809       grad=    13.9041779      ANGL=    56.9140383 |
|       BOND=    10.9589475       CDIH=   179.7878189      HBDA=     1.7910711 |
|       IMPR=   423.7898110        VDW=     0.0000000   eefxpot=   -87.0278875 |
|      hbond=     3.4481615        noe=   474.5184485       tDB=     8.7286716 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     56 ---- time=    0.4046 ---- delta_t=  0.007781 --*
| E(kin)+E(poten)=      3311.180 E(kin)=      2223.092 temperature=   3237.948 |
|   E(poten)=  1088.0878945       grad=    12.9324591      ANGL=    68.2536349 |
|       BOND=     2.6656870       CDIH=   121.9787208      HBDA=     4.2516616 |
|       IMPR=   457.3255536        VDW=     0.0000000   eefxpot=   -62.9708333 |
|      hbond=     2.7285622        noe=   485.1270411       tDB=     8.7278665 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007781 --*
| E(kin)+E(poten)=      3319.654 E(kin)=      2223.092 temperature=   3237.948 |
|   E(poten)=  1096.5613011       grad=    12.9803006      ANGL=    68.4789669 |
|       BOND=     2.6656870       CDIH=   121.9787208      HBDA=     4.2516616 |
|       IMPR=   461.1289481        VDW=     0.0000000   eefxpot=   -63.4945366 |
|      hbond=     2.7285622        noe=   489.8758369       tDB=     8.9474542 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     56 ---- time=   0.40637 ---- delta_t= 0.0082154 --*
| E(kin)+E(poten)=      3221.690 E(kin)=      2209.103 temperature=   3217.572 |
|   E(poten)=  1012.5874979       grad=    12.9629732      ANGL=    59.3742336 |
|       BOND=     6.7006554       CDIH=   128.3647139      HBDA=     1.1107370 |
|       IMPR=   408.8005503        VDW=     0.0000000   eefxpot=   -27.6496905 |
|      hbond=     1.2371166        noe=   425.6810973       tDB=     8.9680844 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0082154 --*
| E(kin)+E(poten)=      3229.449 E(kin)=      2209.103 temperature=   3217.572 |
|   E(poten)=  1020.3461607       grad=    13.0098283      ANGL=    59.5702593 |
|       BOND=     6.7006554       CDIH=   128.3647139      HBDA=     1.1107370 |
|       IMPR=   412.2007440        VDW=     0.0000000   eefxpot=   -27.8796665 |
|      hbond=     1.2371166        noe=   429.8478848       tDB=     9.1937162 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40484 ---- delta_t= 0.0063398 --*
| E(kin)+E(poten)=      3217.252 E(kin)=      2218.573 temperature=   3231.365 |
|   E(poten)=   998.6791597       grad=    13.6981919      ANGL=    46.0922597 |
|       BOND=     1.6981300       CDIH=   151.1971598      HBDA=     0.0586923 |
|       IMPR=   373.0481719        VDW=     0.0000000   eefxpot=    -8.0277278 |
|      hbond=     4.9899086        noe=   420.4272099       tDB=     9.1953553 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063398 --*
| E(kin)+E(poten)=      3224.787 E(kin)=      2218.573 temperature=   3231.365 |
|   E(poten)=  1006.2140882       grad=    13.7499031      ANGL=    46.2444284 |
|       BOND=     1.6981300       CDIH=   151.1971598      HBDA=     0.0586923 |
|       IMPR=   376.1507936        VDW=     0.0000000   eefxpot=    -8.0944939 |
|      hbond=     4.9899086        noe=   424.5427668       tDB=     9.4267026 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     56 ---- time=   0.40073 ---- delta_t= 0.0070864 --*
| E(kin)+E(poten)=      3320.792 E(kin)=      2216.264 temperature=   3228.002 |
|   E(poten)=  1104.5280124       grad=    13.8747599      ANGL=    39.7444638 |
|       BOND=     4.0111030       CDIH=   200.6512644      HBDA=     0.5049773 |
|       IMPR=   398.5941845        VDW=     0.0000000   eefxpot=   -64.1241233 |
|      hbond=    30.5254541        noe=   485.2388765       tDB=     9.3818122 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070864 --*
| E(kin)+E(poten)=      3328.691 E(kin)=      2216.264 temperature=   3228.002 |
|   E(poten)=  1112.4267221       grad=    13.9113947      ANGL=    39.8756785 |
|       BOND=     4.0111030       CDIH=   200.6512644      HBDA=     0.5049773 |
|       IMPR=   401.9091671        VDW=     0.0000000   eefxpot=   -64.6574235 |
|      hbond=    30.5254541        noe=   489.9886486       tDB=     9.6178527 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40623 ---- delta_t=  0.006969 --*
| E(kin)+E(poten)=      3157.683 E(kin)=      2195.150 temperature=   3197.249 |
|   E(poten)=   962.5335005       grad=    12.7046121      ANGL=    45.8963491 |
|       BOND=     2.7894214       CDIH=   116.2370807      HBDA=     0.3354058 |
|       IMPR=   377.2934325        VDW=     0.0000000   eefxpot=   -84.6365087 |
|      hbond=     9.7170085        noe=   485.3112669       tDB=     9.5900444 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006969 --*
| E(kin)+E(poten)=      3165.261 E(kin)=      2195.150 temperature=   3197.249 |
|   E(poten)=   970.1112709       grad=    12.7506978      ANGL=    46.0478753 |
|       BOND=     2.7894214       CDIH=   116.2370807      HBDA=     0.3354058 |
|       IMPR=   380.4315777        VDW=     0.0000000   eefxpot=   -85.3404744 |
|      hbond=     9.7170085        noe=   490.0620520       tDB=     9.8313239 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40039 ---- delta_t= 0.0072675 --*
| E(kin)+E(poten)=      3114.553 E(kin)=      2164.494 temperature=   3152.599 |
|   E(poten)=   950.0584740       grad=    15.9707547      ANGL=    32.9583215 |
|       BOND=     2.6259001       CDIH=   133.0189725      HBDA=     0.0567652 |
|       IMPR=   342.0932959        VDW=     0.0000000   eefxpot=   -33.3439557 |
|      hbond=     4.0747414        noe=   458.7558112       tDB=     9.8186218 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072675 --*
| E(kin)+E(poten)=      3121.967 E(kin)=      2164.494 temperature=   3152.599 |
|   E(poten)=   957.4726652       grad=    16.0645724      ANGL=    33.0671252 |
|       BOND=     2.6259001       CDIH=   133.0189725      HBDA=     0.0567652 |
|       IMPR=   344.9384672        VDW=     0.0000000   eefxpot=   -33.6212756 |
|      hbond=     4.0747414        noe=   463.2463168       tDB=    10.0656523 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40185 ---- delta_t= 0.0062771 --*
| E(kin)+E(poten)=      3205.610 E(kin)=      2172.279 temperature=   3163.938 |
|   E(poten)=  1033.3302261       grad=    13.6673944      ANGL=    68.4208199 |
|       BOND=     4.5824147       CDIH=   187.3522667      HBDA=     5.1761333 |
|       IMPR=   366.5033907        VDW=     0.0000000   eefxpot=  -100.2233637 |
|      hbond=    20.5440711        noe=   470.9723908       tDB=    10.0021027 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062771 --*
| E(kin)+E(poten)=      3212.912 E(kin)=      2172.279 temperature=   3163.938 |
|   E(poten)=  1040.6327824       grad=    13.7033569      ANGL=    68.6467070 |
|       BOND=     4.5824147       CDIH=   187.3522667      HBDA=     5.1761333 |
|       IMPR=   369.5517630        VDW=     0.0000000   eefxpot=  -101.0569662 |
|      hbond=    20.5440711        noe=   475.5826443       tDB=    10.2537484 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=    0.4058 ---- delta_t= 0.0079892 --*
| E(kin)+E(poten)=      3007.082 E(kin)=      2210.954 temperature=   3220.268 |
|   E(poten)=   796.1284080       grad=    11.8267280      ANGL=    58.3146902 |
|       BOND=     5.3741637       CDIH=   102.5443359      HBDA=     2.9095527 |
|       IMPR=   410.5288629        VDW=     0.0000000   eefxpot=  -161.2779529 |
|      hbond=     2.5635516        noe=   364.8297475       tDB=    10.3414564 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0079892 --*
| E(kin)+E(poten)=      3013.179 E(kin)=      2210.954 temperature=   3220.268 |
|   E(poten)=   802.2253507       grad=    11.8711789      ANGL=    58.5072213 |
|       BOND=     5.3741637       CDIH=   102.5443359      HBDA=     2.9095527 |
|       IMPR=   413.9430521        VDW=     0.0000000   eefxpot=  -162.6192312 |
|      hbond=     2.5635516        noe=   368.4010650       tDB=    10.6016395 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40168 ---- delta_t= 0.0077139 --*
| E(kin)+E(poten)=      3026.672 E(kin)=      2186.436 temperature=   3184.558 |
|   E(poten)=   840.2362259       grad=    11.5429362      ANGL=    43.2487083 |
|       BOND=     6.9380514       CDIH=    92.9133327      HBDA=     2.7247448 |
|       IMPR=   371.5015224        VDW=     0.0000000   eefxpot=   -75.2751328 |
|      hbond=     5.9159262        noe=   381.5785687       tDB=    10.6905042 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0077139 --*
| E(kin)+E(poten)=      3033.283 E(kin)=      2186.436 temperature=   3184.558 |
|   E(poten)=   846.8469913       grad=    11.5856141      ANGL=    43.3914928 |
|       BOND=     6.9380514       CDIH=    92.9133327      HBDA=     2.7247448 |
|       IMPR=   374.5914991        VDW=     0.0000000   eefxpot=   -75.9012363 |
|      hbond=     5.9159262        noe=   385.3137101       tDB=    10.9594706 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40141 ---- delta_t= 0.0072925 --*
| E(kin)+E(poten)=      2963.679 E(kin)=      2164.936 temperature=   3153.243 |
|   E(poten)=   798.7423266       grad=    11.5801594      ANGL=    39.3210946 |
|       BOND=     2.5819508       CDIH=    86.8937324      HBDA=     5.4398840 |
|       IMPR=   326.3101240        VDW=     0.0000000   eefxpot=  -109.1966516 |
|      hbond=     2.1264619        noe=   434.3410717       tDB=    10.9246588 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072925 --*
| E(kin)+E(poten)=      2970.141 E(kin)=      2164.936 temperature=   3153.243 |
|   E(poten)=   805.2044877       grad=    11.6233632      ANGL=    39.4509063 |
|       BOND=     2.5819508       CDIH=    86.8937324      HBDA=     5.4398840 |
|       IMPR=   329.0240853        VDW=     0.0000000   eefxpot=  -110.1048536 |
|      hbond=     2.1264619        noe=   438.5928049       tDB=    11.1995156 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40604 ---- delta_t= 0.0076065 --*
| E(kin)+E(poten)=      3111.573 E(kin)=      2149.865 temperature=   3131.291 |
|   E(poten)=   961.7084212       grad=    12.7625239      ANGL=    38.3592920 |
|       BOND=     3.1446120       CDIH=   105.3726450      HBDA=     1.1266587 |
|       IMPR=   379.3381758        VDW=     0.0000000   eefxpot=   -74.4687376 |
|      hbond=    14.0747308        noe=   483.6459503       tDB=    11.1150942 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076065 --*
| E(kin)+E(poten)=      3119.249 E(kin)=      2149.865 temperature=   3131.291 |
|   E(poten)=   969.3845386       grad=    12.8162562      ANGL=    38.4859388 |
|       BOND=     3.1446120       CDIH=   105.3726450      HBDA=     1.1266587 |
|       IMPR=   382.4931094        VDW=     0.0000000   eefxpot=   -75.0880897 |
|      hbond=    14.0747308        noe=   488.3801902       tDB=    11.3947434 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40501 ---- delta_t= 0.0064745 --*
| E(kin)+E(poten)=      3062.317 E(kin)=      2130.633 temperature=   3103.279 |
|   E(poten)=   931.6847376       grad=    12.3367661      ANGL=    46.7838947 |
|       BOND=     4.3041779       CDIH=   124.3950765      HBDA=     0.1428981 |
|       IMPR=   413.9159509        VDW=     0.0000000   eefxpot=  -139.1457735 |
|      hbond=     8.9013617        noe=   460.9534837       tDB=    11.4336675 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064745 --*
| E(kin)+E(poten)=      3069.557 E(kin)=      2130.633 temperature=   3103.279 |
|   E(poten)=   938.9243603       grad=    12.3793218      ANGL=    46.9383458 |
|       BOND=     4.3041779       CDIH=   124.3950765      HBDA=     0.1428981 |
|       IMPR=   417.3584815        VDW=     0.0000000   eefxpot=  -140.3030460 |
|      hbond=     8.9013617        noe=   465.4657341       tDB=    11.7213306 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40041 ---- delta_t= 0.0068543 --*
| E(kin)+E(poten)=      3178.199 E(kin)=      2120.444 temperature=   3088.441 |
|   E(poten)=  1057.7549402       grad=    14.1947420      ANGL=    46.7056047 |
|       BOND=     8.0693903       CDIH=   169.0131623      HBDA=     1.5785912 |
|       IMPR=   444.9559548        VDW=     0.0000000   eefxpot=  -117.4902390 |
|      hbond=    10.2364668        noe=   482.8846356       tDB=    11.8013735 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068543 --*
| E(kin)+E(poten)=      3186.101 E(kin)=      2120.444 temperature=   3088.441 |
|   E(poten)=  1065.6564611       grad=    14.2394231      ANGL=    46.8597961 |
|       BOND=     8.0693903       CDIH=   169.0131623      HBDA=     1.5785912 |
|       IMPR=   448.6567532        VDW=     0.0000000   eefxpot=  -118.4674317 |
|      hbond=    10.2364668        noe=   487.6114448       tDB=    12.0982882 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40611 ---- delta_t= 0.0064451 --*
| E(kin)+E(poten)=      3007.830 E(kin)=      2146.085 temperature=   3125.786 |
|   E(poten)=   861.7448056       grad=    13.1583696      ANGL=    45.9732649 |
|       BOND=     1.6556548       CDIH=   140.5772943      HBDA=     0.8950756 |
|       IMPR=   337.9804044        VDW=     0.0000000   eefxpot=  -129.7105664 |
|      hbond=     7.0018787        noe=   445.3568638       tDB=    12.0149356 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064451 --*
| E(kin)+E(poten)=      3014.376 E(kin)=      2146.085 temperature=   3125.786 |
|   E(poten)=   868.2904626       grad=    13.2017849      ANGL=    46.1250459 |
|       BOND=     1.6556548       CDIH=   140.5772943      HBDA=     0.8950756 |
|       IMPR=   340.7913525        VDW=     0.0000000   eefxpot=  -130.7893558 |
|      hbond=     7.0018787        noe=   449.7162934       tDB=    12.3172233 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40428 ---- delta_t= 0.0068813 --*
| E(kin)+E(poten)=      3077.404 E(kin)=      2108.005 temperature=   3070.322 |
|   E(poten)=   969.3988314       grad=    12.7891766      ANGL=    61.4951313 |
|       BOND=     8.6524319       CDIH=    84.9128006      HBDA=     1.6942523 |
|       IMPR=   461.7362891        VDW=     0.0000000   eefxpot=  -141.3275532 |
|      hbond=     6.0858764        noe=   473.7307705       tDB=    12.4188325 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068813 --*
| E(kin)+E(poten)=      3085.221 E(kin)=      2108.005 temperature=   3070.322 |
|   E(poten)=   977.2164576       grad=    12.8429138      ANGL=    61.6981517 |
|       BOND=     8.6524319       CDIH=    84.9128006      HBDA=     1.6942523 |
|       IMPR=   465.5764447        VDW=     0.0000000   eefxpot=  -142.5029423 |
|      hbond=     6.0858764        noe=   478.3681599       tDB=    12.7312825 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40294 ---- delta_t= 0.0071477 --*
| E(kin)+E(poten)=      2940.667 E(kin)=      2096.736 temperature=   3053.909 |
|   E(poten)=   843.9311310       grad=    12.2893943      ANGL=    67.5515381 |
|       BOND=     3.1424437       CDIH=   100.7784744      HBDA=     1.9469281 |
|       IMPR=   352.0440526        VDW=     0.0000000   eefxpot=  -110.1450457 |
|      hbond=     4.8105482        noe=   411.1039159       tDB=    12.6982756 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071477 --*
| E(kin)+E(poten)=      2947.246 E(kin)=      2096.736 temperature=   3053.909 |
|   E(poten)=   850.5097852       grad=    12.3348399      ANGL=    67.7745590 |
|       BOND=     3.1424437       CDIH=   100.7784744      HBDA=     1.9469281 |
|       IMPR=   354.9722123        VDW=     0.0000000   eefxpot=  -111.0611875 |
|      hbond=     4.8105482        noe=   415.1280518       tDB=    13.0177552 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40148 ---- delta_t= 0.0078004 --*
| E(kin)+E(poten)=      2809.660 E(kin)=      2132.214 temperature=   3105.582 |
|   E(poten)=   677.4466625       grad=    11.5002578      ANGL=    43.2901834 |
|       BOND=     7.5003481       CDIH=   100.6997330      HBDA=     1.5204326 |
|       IMPR=   282.6717044        VDW=     0.0000000   eefxpot=  -156.2908114 |
|      hbond=     0.9821226        noe=   384.1689056       tDB=    12.9040442 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078004 --*
| E(kin)+E(poten)=      2814.940 E(kin)=      2132.214 temperature=   3105.582 |
|   E(poten)=   682.7259976       grad=    11.5366654      ANGL=    43.4331079 |
|       BOND=     7.5003481       CDIH=   100.6997330      HBDA=     1.5204326 |
|       IMPR=   285.0227081        VDW=     0.0000000   eefxpot=  -157.5906948 |
|      hbond=     0.9821226        noe=   387.9295386       tDB=    13.2287016 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=    0.4044 ---- delta_t= 0.0067514 --*
| E(kin)+E(poten)=      2837.381 E(kin)=      2119.685 temperature=   3087.335 |
|   E(poten)=   717.6960687       grad=    11.9239538      ANGL=    37.6187340 |
|       BOND=     6.5173370       CDIH=   112.1482683      HBDA=     2.2955306 |
|       IMPR=   316.2970163        VDW=     0.0000000   eefxpot=  -165.7607703 |
|      hbond=     1.4799894        noe=   393.6912065       tDB=    13.4087568 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067514 --*
| E(kin)+E(poten)=      2842.948 E(kin)=      2119.685 temperature=   3087.335 |
|   E(poten)=   723.2632279       grad=    11.9607341      ANGL=    37.7429261 |
|       BOND=     6.5173370       CDIH=   112.1482683      HBDA=     2.2955306 |
|       IMPR=   318.9275821        VDW=     0.0000000   eefxpot=  -167.1393625 |
|      hbond=     1.4799894        noe=   397.5448440       tDB=    13.7461129 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40309 ---- delta_t= 0.0070387 --*
| E(kin)+E(poten)=      2846.900 E(kin)=      2079.357 temperature=   3028.596 |
|   E(poten)=   767.5434666       grad=    11.4369363      ANGL=    43.8808367 |
|       BOND=     3.6024884       CDIH=    80.8432516      HBDA=     1.7248725 |
|       IMPR=   260.5856252        VDW=     0.0000000   eefxpot=   -96.1929415 |
|      hbond=     2.7793681        noe=   456.5687483       tDB=    13.7512174 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070387 --*
| E(kin)+E(poten)=      2853.228 E(kin)=      2079.357 temperature=   3028.596 |
|   E(poten)=   773.8708751       grad=    11.4826968      ANGL=    44.0257110 |
|       BOND=     3.6024884       CDIH=    80.8432516      HBDA=     1.7248725 |
|       IMPR=   262.7530067        VDW=     0.0000000   eefxpot=   -96.9930118 |
|      hbond=     2.7793681        noe=   461.0380013       tDB=    14.0971873 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40371 ---- delta_t= 0.0066522 --*
| E(kin)+E(poten)=      2848.067 E(kin)=      2062.752 temperature=   3004.412 |
|   E(poten)=   785.3143477       grad=    11.8698017      ANGL=    72.8135312 |
|       BOND=     4.8740287       CDIH=    76.1640309      HBDA=     0.1771886 |
|       IMPR=   326.8967902        VDW=     0.0000000   eefxpot=  -156.6876135 |
|      hbond=     5.3498127        noe=   441.7290242       tDB=    13.9975545 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066522 --*
| E(kin)+E(poten)=      2854.399 E(kin)=      2062.752 temperature=   3004.412 |
|   E(poten)=   791.6464985       grad=    11.9191143      ANGL=    73.0539238 |
|       BOND=     4.8740287       CDIH=    76.1640309      HBDA=     0.1771886 |
|       IMPR=   329.6154696        VDW=     0.0000000   eefxpot=  -157.9907262 |
|      hbond=     5.3498127        noe=   446.0530448       tDB=    14.3497255 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40584 ---- delta_t= 0.0066569 --*
| E(kin)+E(poten)=      2832.200 E(kin)=      2069.500 temperature=   3014.239 |
|   E(poten)=   762.7004293       grad=    11.7600006      ANGL=    66.7834983 |
|       BOND=     4.3327593       CDIH=    93.1149152      HBDA=     4.1923041 |
|       IMPR=   281.4312886        VDW=     0.0000000   eefxpot=  -153.5535252 |
|      hbond=     7.3049495        noe=   444.8331998       tDB=    14.2610397 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066569 --*
| E(kin)+E(poten)=      2838.197 E(kin)=      2069.500 temperature=   3014.239 |
|   E(poten)=   768.6978148       grad=    11.8023150      ANGL=    67.0039768 |
|       BOND=     4.3327593       CDIH=    93.1149152      HBDA=     4.1923041 |
|       IMPR=   283.7721026        VDW=     0.0000000   eefxpot=  -154.8307117 |
|      hbond=     7.3049495        noe=   449.1876836       tDB=    14.6198354 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40493 ---- delta_t= 0.0076381 --*
| E(kin)+E(poten)=      2853.323 E(kin)=      2054.348 temperature=   2992.171 |
|   E(poten)=   798.9746302       grad=    11.7376088      ANGL=    40.3810868 |
|       BOND=     5.3805839       CDIH=    94.9465136      HBDA=     8.6607511 |
|       IMPR=   323.8161536        VDW=     0.0000000   eefxpot=  -132.7803448 |
|      hbond=     2.2755898        noe=   441.5258296       tDB=    14.7684665 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076381 --*
| E(kin)+E(poten)=      2859.739 E(kin)=      2054.348 temperature=   2992.171 |
|   E(poten)=   805.3903092       grad=    11.7815847      ANGL=    40.5144044 |
|       BOND=     5.3805839       CDIH=    94.9465136      HBDA=     8.6607511 |
|       IMPR=   326.5093749        VDW=     0.0000000   eefxpot=  -133.8846963 |
|      hbond=     2.2755898        noe=   445.8477550       tDB=    15.1400328 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40781 ---- delta_t= 0.0076301 --*
| E(kin)+E(poten)=      2876.887 E(kin)=      2037.220 temperature=   2967.224 |
|   E(poten)=   839.6668380       grad=    12.7212410      ANGL=    57.0615109 |
|       BOND=     6.3716757       CDIH=   116.0536246      HBDA=     0.9961939 |
|       IMPR=   376.1323505        VDW=     0.0000000   eefxpot=  -134.9851278 |
|      hbond=     5.7458612        noe=   397.0223318       tDB=    15.2684172 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076301 --*
| E(kin)+E(poten)=      2883.351 E(kin)=      2037.220 temperature=   2967.224 |
|   E(poten)=   846.1313925       grad=    12.7692464      ANGL=    57.2498893 |
|       BOND=     6.3716757       CDIH=   116.0536246      HBDA=     0.9961939 |
|       IMPR=   379.2605999        VDW=     0.0000000   eefxpot=  -136.1077836 |
|      hbond=     5.7458612        noe=   400.9087708       tDB=    15.6525607 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40275 ---- delta_t= 0.0063883 --*
| E(kin)+E(poten)=      2784.580 E(kin)=      2024.233 temperature=   2948.308 |
|   E(poten)=   760.3468093       grad=    12.7293655      ANGL=    64.8465901 |
|       BOND=     7.8494380       CDIH=   103.4243018      HBDA=     1.7635052 |
|       IMPR=   333.1259195        VDW=     0.0000000   eefxpot=  -179.1400511 |
|      hbond=     3.0525302        noe=   409.8799105       tDB=    15.5446649 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063883 --*
| E(kin)+E(poten)=      2790.478 E(kin)=      2024.233 temperature=   2948.308 |
|   E(poten)=   766.2448659       grad=    12.7761824      ANGL=    65.0606850 |
|       BOND=     7.8494380       CDIH=   103.4243018      HBDA=     1.7635052 |
|       IMPR=   335.8964561        VDW=     0.0000000   eefxpot=  -180.6299203 |
|      hbond=     3.0525302        noe=   413.8921126       tDB=    15.9357573 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40038 ---- delta_t= 0.0064238 --*
| E(kin)+E(poten)=      3006.450 E(kin)=      2034.461 temperature=   2963.205 |
|   E(poten)=   971.9888981       grad=    13.2984401      ANGL=    51.9616474 |
|       BOND=     7.6339491       CDIH=   113.9285706      HBDA=     2.4490562 |
|       IMPR=   440.2996561        VDW=     0.0000000   eefxpot=  -128.0051839 |
|      hbond=     6.4983915        noe=   461.3557876       tDB=    15.8670236 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064238 --*
| E(kin)+E(poten)=      3014.134 E(kin)=      2034.461 temperature=   2963.205 |
|   E(poten)=   979.6731677       grad=    13.3509236      ANGL=    52.1331898 |
|       BOND=     7.6339491       CDIH=   113.9285706      HBDA=     2.4490562 |
|       IMPR=   443.9618584        VDW=     0.0000000   eefxpot=  -129.0698699 |
|      hbond=     6.4983915        noe=   465.8717951       tDB=    16.2662270 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40114 ---- delta_t= 0.0069992 --*
| E(kin)+E(poten)=      2837.690 E(kin)=      2052.857 temperature=   2989.999 |
|   E(poten)=   784.8330810       grad=    12.3222222      ANGL=    37.5493965 |
|       BOND=     3.1904779       CDIH=   115.3982003      HBDA=     0.0000000 |
|       IMPR=   288.3329147        VDW=     0.0000000   eefxpot=  -107.0448081 |
|      hbond=     3.2531675        noe=   427.6117284       tDB=    16.5420038 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069992 --*
| E(kin)+E(poten)=      2843.924 E(kin)=      2052.857 temperature=   2989.999 |
|   E(poten)=   791.0668004       grad=    12.3653629      ANGL=    37.6733656 |
|       BOND=     3.1904779       CDIH=   115.3982003      HBDA=     0.0000000 |
|       IMPR=   290.7309742        VDW=     0.0000000   eefxpot=  -107.9350978 |
|      hbond=     3.2531675        noe=   431.7975239       tDB=    16.9581889 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40247 ---- delta_t=   0.00636 --*
| E(kin)+E(poten)=      2755.470 E(kin)=      1999.766 temperature=   2912.672 |
|   E(poten)=   755.7039572       grad=    13.5043427      ANGL=    53.5985866 |
|       BOND=     1.9702452       CDIH=   150.4780311      HBDA=     2.0485212 |
|       IMPR=   306.2899390        VDW=     0.0000000   eefxpot=  -192.4688180 |
|      hbond=    22.9186678        noe=   394.0575583       tDB=    16.8112259 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00636 --*
| E(kin)+E(poten)=      2760.874 E(kin)=      1999.766 temperature=   2912.672 |
|   E(poten)=   761.1079128       grad=    13.5462711      ANGL=    53.7755373 |
|       BOND=     1.9702452       CDIH=   150.4780311      HBDA=     2.0485212 |
|       IMPR=   308.8372228        VDW=     0.0000000   eefxpot=  -194.0694998 |
|      hbond=    22.9186678        noe=   397.9150023       tDB=    17.2341847 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40411 ---- delta_t= 0.0066037 --*
| E(kin)+E(poten)=      2598.482 E(kin)=      1991.104 temperature=   2900.055 |
|   E(poten)=   607.3776274       grad=    12.5598672      ANGL=    52.3897898 |
|       BOND=     4.1813886       CDIH=   121.0265198      HBDA=     1.4209978 |
|       IMPR=   368.5423116        VDW=     0.0000000   eefxpot=  -240.7172324 |
|      hbond=     4.1963569        noe=   279.4453164       tDB=    16.8921790 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066037 --*
| E(kin)+E(poten)=      2602.878 E(kin)=      1991.104 temperature=   2900.055 |
|   E(poten)=   611.7741977       grad=    12.6045131      ANGL=    52.5627546 |
|       BOND=     4.1813886       CDIH=   121.0265198      HBDA=     1.4209978 |
|       IMPR=   371.6077234        VDW=     0.0000000   eefxpot=  -242.7194379 |
|      hbond=     4.1963569        noe=   282.1807198       tDB=    17.3171747 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40567 ---- delta_t= 0.0067282 --*
| E(kin)+E(poten)=      2700.015 E(kin)=      2010.800 temperature=   2928.743 |
|   E(poten)=   689.2153029       grad=    13.6058794      ANGL=    47.1739339 |
|       BOND=     5.1336321       CDIH=   179.0477838      HBDA=     2.0120011 |
|       IMPR=   320.8729735        VDW=     0.0000000   eefxpot=  -189.6868093 |
|      hbond=     2.9359109        noe=   304.2644098       tDB=    17.4614670 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067282 --*
| E(kin)+E(poten)=      2704.680 E(kin)=      2010.800 temperature=   2928.743 |
|   E(poten)=   693.8797730       grad=    13.6470721      ANGL=    47.3296813 |
|       BOND=     5.1336321       CDIH=   179.0477838      HBDA=     2.0120011 |
|       IMPR=   323.5416121        VDW=     0.0000000   eefxpot=  -191.2643978 |
|      hbond=     2.9359109        noe=   307.2427621       tDB=    17.9007874 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40495 ---- delta_t= 0.0056508 --*
| E(kin)+E(poten)=      2674.689 E(kin)=      2006.097 temperature=   2921.893 |
|   E(poten)=   668.5918766       grad=    12.1774362      ANGL=    38.7576212 |
|       BOND=     3.5490368       CDIH=   133.3207126      HBDA=     0.3354097 |
|       IMPR=   328.7525469        VDW=     0.0000000   eefxpot=  -187.1684872 |
|      hbond=     1.3714897        noe=   332.0276611       tDB=    17.6458857 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056508 --*
| E(kin)+E(poten)=      2679.689 E(kin)=      2006.097 temperature=   2921.893 |
|   E(poten)=   673.5914354       grad=    12.2202859      ANGL=    38.8855741 |
|       BOND=     3.5490368       CDIH=   133.3207126      HBDA=     0.3354097 |
|       IMPR=   331.4866988        VDW=     0.0000000   eefxpot=  -188.7251202 |
|      hbond=     1.3714897        noe=   335.2777888       tDB=    18.0898451 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=    0.4018 ---- delta_t= 0.0065232 --*
| E(kin)+E(poten)=      2722.640 E(kin)=      1964.607 temperature=   2861.462 |
|   E(poten)=   758.0330744       grad=    13.8574057      ANGL=    55.4912529 |
|       BOND=     4.4861455       CDIH=   130.3173115      HBDA=     1.2709552 |
|       IMPR=   414.8702853        VDW=     0.0000000   eefxpot=  -191.0071717 |
|      hbond=     0.3926907        noe=   323.9653791       tDB=    18.2462259 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065232 --*
| E(kin)+E(poten)=      2728.316 E(kin)=      1964.607 temperature=   2861.462 |
|   E(poten)=   763.7086246       grad=    13.9084848      ANGL=    55.6744488 |
|       BOND=     4.4861455       CDIH=   130.3173115      HBDA=     1.2709552 |
|       IMPR=   418.3209507        VDW=     0.0000000   eefxpot=  -192.5958655 |
|      hbond=     0.3926907        noe=   327.1367000       tDB=    18.7052877 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=    0.4002 ---- delta_t=  0.007557 --*
| E(kin)+E(poten)=      2796.891 E(kin)=      1984.073 temperature=   2889.814 |
|   E(poten)=   812.8179788       grad=    13.8169884      ANGL=    51.2590710 |
|       BOND=     7.9065997       CDIH=   143.5592351      HBDA=     1.0779426 |
|       IMPR=   374.1693032        VDW=     0.0000000   eefxpot=  -165.1290783 |
|      hbond=    10.1353670        noe=   370.9052904       tDB=    18.9342480 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007557 --*
| E(kin)+E(poten)=      2802.906 E(kin)=      1984.073 temperature=   2889.814 |
|   E(poten)=   818.8327583       grad=    13.8639743      ANGL=    51.4283033 |
|       BOND=     7.9065997       CDIH=   143.5592351      HBDA=     1.0779426 |
|       IMPR=   377.2812396        VDW=     0.0000000   eefxpot=  -166.5024437 |
|      hbond=    10.1353670        noe=   374.5358937       tDB=    19.4106210 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40503 ---- delta_t= 0.0069848 --*
| E(kin)+E(poten)=      2681.537 E(kin)=      1980.906 temperature=   2885.202 |
|   E(poten)=   700.6309553       grad=    12.5656013      ANGL=    30.3921423 |
|       BOND=     8.4409608       CDIH=   111.4079321      HBDA=     0.1050320 |
|       IMPR=   347.5245815        VDW=     0.0000000   eefxpot=  -213.2932959 |
|      hbond=     1.8493715        noe=   394.7855478       tDB=    19.4186832 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069848 --*
| E(kin)+E(poten)=      2687.107 E(kin)=      1980.906 temperature=   2885.202 |
|   E(poten)=   706.2007631       grad=    12.6078585      ANGL=    30.4924796 |
|       BOND=     8.4409608       CDIH=   111.4079321      HBDA=     0.1050320 |
|       IMPR=   350.4149932        VDW=     0.0000000   eefxpot=  -215.0672868 |
|      hbond=     1.8493715        noe=   398.6500372       tDB=    19.9072435 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40178 ---- delta_t= 0.0062514 --*
| E(kin)+E(poten)=      2742.394 E(kin)=      1967.345 temperature=   2865.450 |
|   E(poten)=   775.0491301       grad=    13.7359321      ANGL=    67.2566077 |
|       BOND=    10.0872442       CDIH=   155.4579279      HBDA=     0.4478459 |
|       IMPR=   319.9969897        VDW=     0.0000000   eefxpot=  -192.3700873 |
|      hbond=    10.7978131        noe=   383.4958062       tDB=    19.8789827 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062514 --*
| E(kin)+E(poten)=      2747.932 E(kin)=      1967.345 temperature=   2865.450 |
|   E(poten)=   780.5867487       grad=    13.7746048      ANGL=    67.4786561 |
|       BOND=    10.0872442       CDIH=   155.4579279      HBDA=     0.4478459 |
|       IMPR=   322.6583390        VDW=     0.0000000   eefxpot=  -193.9699898 |
|      hbond=    10.7978131        noe=   387.2497874       tDB=    20.3791249 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40467 ---- delta_t= 0.0063133 --*
| E(kin)+E(poten)=      2620.591 E(kin)=      1946.829 temperature=   2835.568 |
|   E(poten)=   673.7620059       grad=    13.1370369      ANGL=    63.7554695 |
|       BOND=     8.5850671       CDIH=   107.7747556      HBDA=     1.6589476 |
|       IMPR=   263.4521741        VDW=     0.0000000   eefxpot=  -145.8361599 |
|      hbond=    10.4153931        noe=   343.7701893       tDB=    20.1861697 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063133 --*
| E(kin)+E(poten)=      2625.652 E(kin)=      1946.829 temperature=   2835.568 |
|   E(poten)=   678.8236967       grad=    13.1798637      ANGL=    63.9659488 |
|       BOND=     8.5850671       CDIH=   107.7747556      HBDA=     1.6589476 |
|       IMPR=   265.6433528        VDW=     0.0000000   eefxpot=  -147.0491053 |
|      hbond=    10.4153931        noe=   347.1352984       tDB=    20.6940386 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40172 ---- delta_t= 0.0072933 --*
| E(kin)+E(poten)=      2608.016 E(kin)=      1908.634 temperature=   2779.937 |
|   E(poten)=   699.3823609       grad=    13.9642464      ANGL=    67.2434620 |
|       BOND=     3.7499512       CDIH=   121.7515179      HBDA=     2.3710215 |
|       IMPR=   297.1492834        VDW=     0.0000000   eefxpot=  -150.7246110 |
|      hbond=     2.9162455        noe=   334.0731434       tDB=    20.8523468 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072933 --*
| E(kin)+E(poten)=      2613.251 E(kin)=      1908.634 temperature=   2779.937 |
|   E(poten)=   704.6169871       grad=    14.0165605      ANGL=    67.4654717 |
|       BOND=     3.7499512       CDIH=   121.7515179      HBDA=     2.3710215 |
|       IMPR=   299.6206701        VDW=     0.0000000   eefxpot=  -151.9781856 |
|      hbond=     2.9162455        noe=   337.3433148       tDB=    21.3769800 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40403 ---- delta_t= 0.0073209 --*
| E(kin)+E(poten)=      2595.017 E(kin)=      1923.873 temperature=   2802.133 |
|   E(poten)=   671.1444335       grad=    13.3978034      ANGL=    68.0287385 |
|       BOND=    13.2881317       CDIH=    92.4475572      HBDA=     4.0420494 |
|       IMPR=   302.6084087        VDW=     0.0000000   eefxpot=  -232.9886364 |
|      hbond=    18.5459503        noe=   383.8982161       tDB=    21.2740180 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073209 --*
| E(kin)+E(poten)=      2600.114 E(kin)=      1923.873 temperature=   2802.133 |
|   E(poten)=   676.2411864       grad=    13.4428915      ANGL=    68.2533253 |
|       BOND=    13.2881317       CDIH=    92.4475572      HBDA=     4.0420494 |
|       IMPR=   305.1253547        VDW=     0.0000000   eefxpot=  -234.9265198 |
|      hbond=    18.5459503        noe=   387.6560817       tDB=    21.8092559 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40083 ---- delta_t= 0.0068288 --*
| E(kin)+E(poten)=      2762.372 E(kin)=      1968.053 temperature=   2866.482 |
|   E(poten)=   794.3193090       grad=    13.9446135      ANGL=    36.8942422 |
|       BOND=     8.7235675       CDIH=   157.7547557      HBDA=     0.0340381 |
|       IMPR=   373.0580978        VDW=     0.0000000   eefxpot=  -171.0062178 |
|      hbond=     8.1512218        noe=   358.6750646       tDB=    22.0345392 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068288 --*
| E(kin)+E(poten)=      2768.240 E(kin)=      1968.053 temperature=   2866.482 |
|   E(poten)=   800.1869388       grad=    13.9897587      ANGL=    37.0160487 |
|       BOND=     8.7235675       CDIH=   157.7547557      HBDA=     0.0340381 |
|       IMPR=   376.1607511        VDW=     0.0000000   eefxpot=  -172.4284440 |
|      hbond=     8.1512218        noe=   362.1860842       tDB=    22.5889157 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40189 ---- delta_t= 0.0067456 --*
| E(kin)+E(poten)=      2632.253 E(kin)=      1920.501 temperature=   2797.222 |
|   E(poten)=   711.7514518       grad=    13.5336634      ANGL=    60.0577791 |
|       BOND=     3.0512680       CDIH=   156.0578889      HBDA=     2.2115899 |
|       IMPR=   327.8885769        VDW=     0.0000000   eefxpot=  -225.8316321 |
|      hbond=     5.1453417        noe=   360.7626148       tDB=    22.4080247 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067456 --*
| E(kin)+E(poten)=      2637.395 E(kin)=      1920.501 temperature=   2797.222 |
|   E(poten)=   716.8937337       grad=    13.5768707      ANGL=    60.2560547 |
|       BOND=     3.0512680       CDIH=   156.0578889      HBDA=     2.2115899 |
|       IMPR=   330.6157704        VDW=     0.0000000   eefxpot=  -227.7099731 |
|      hbond=     5.1453417        noe=   364.2939991       tDB=    22.9717943 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40499 ---- delta_t= 0.0064766 --*
| E(kin)+E(poten)=      2618.877 E(kin)=      1916.682 temperature=   2791.659 |
|   E(poten)=   702.1952474       grad=    11.9410442      ANGL=    37.5382804 |
|       BOND=     9.5161058       CDIH=    84.9180297      HBDA=     0.6896801 |
|       IMPR=   327.4936791        VDW=     0.0000000   eefxpot=  -221.2344375 |
|      hbond=    12.3543758        noe=   427.8831908       tDB=    23.0363432 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064766 --*
| E(kin)+E(poten)=      2624.653 E(kin)=      1916.682 temperature=   2791.659 |
|   E(poten)=   707.9710421       grad=    11.9888390      ANGL=    37.6622128 |
|       BOND=     9.5161058       CDIH=    84.9180297      HBDA=     0.6896801 |
|       IMPR=   330.2174014        VDW=     0.0000000   eefxpot=  -223.0744155 |
|      hbond=    12.3543758        noe=   432.0717294       tDB=    23.6159226 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=    0.4024 ---- delta_t= 0.0072954 --*
| E(kin)+E(poten)=      2637.851 E(kin)=      1907.279 temperature=   2777.963 |
|   E(poten)=   730.5717694       grad=    13.1228164      ANGL=    55.2598277 |
|       BOND=     6.2078842       CDIH=   107.3054296      HBDA=     0.0109933 |
|       IMPR=   293.8512868        VDW=     0.0000000   eefxpot=  -208.9438121 |
|      hbond=    26.9096523        noe=   426.6483773       tDB=    23.3221303 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072954 --*
| E(kin)+E(poten)=      2643.502 E(kin)=      1907.279 temperature=   2777.963 |
|   E(poten)=   736.2234497       grad=    13.1694265      ANGL=    55.4422588 |
|       BOND=     6.2078842       CDIH=   107.3054296      HBDA=     0.0109933 |
|       IMPR=   296.2952406        VDW=     0.0000000   eefxpot=  -210.6815926 |
|      hbond=    26.9096523        noe=   430.8246854       tDB=    23.9088980 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40093 ---- delta_t= 0.0062366 --*
| E(kin)+E(poten)=      2604.848 E(kin)=      1913.775 temperature=   2787.425 |
|   E(poten)=   691.0735803       grad=    11.6892032      ANGL=    53.9715017 |
|       BOND=     8.5983859       CDIH=    79.1831193      HBDA=     4.3316351 |
|       IMPR=   304.3265371        VDW=     0.0000000   eefxpot=  -216.4080513 |
|      hbond=     1.4264439        noe=   431.5785227       tDB=    24.0654859 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062366 --*
| E(kin)+E(poten)=      2610.588 E(kin)=      1913.775 temperature=   2787.425 |
|   E(poten)=   696.8131019       grad=    11.7377304      ANGL=    54.1496912 |
|       BOND=     8.5983859       CDIH=    79.1831193      HBDA=     4.3316351 |
|       IMPR=   306.8576574        VDW=     0.0000000   eefxpot=  -218.2079431 |
|      hbond=     1.4264439        noe=   435.8031541       tDB=    24.6709579 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40282 ---- delta_t= 0.0067717 --*
| E(kin)+E(poten)=      2534.710 E(kin)=      1887.896 temperature=   2749.733 |
|   E(poten)=   646.8138186       grad=    12.7476121      ANGL=    74.3095843 |
|       BOND=     4.9349161       CDIH=    93.0017908      HBDA=     0.0859852 |
|       IMPR=   265.4938615        VDW=     0.0000000   eefxpot=  -206.4828453 |
|      hbond=    11.5439295        noe=   379.0935653       tDB=    24.8330312 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067717 --*
| E(kin)+E(poten)=      2539.782 E(kin)=      1887.896 temperature=   2749.733 |
|   E(poten)=   651.8856347       grad=    12.7977458      ANGL=    74.5549190 |
|       BOND=     4.9349161       CDIH=    93.0017908      HBDA=     0.0859852 |
|       IMPR=   267.7020534        VDW=     0.0000000   eefxpot=  -208.2002249 |
|      hbond=    11.5439295        noe=   382.8044522       tDB=    25.4578135 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40415 ---- delta_t= 0.0057267 --*
| E(kin)+E(poten)=      2468.871 E(kin)=      1858.780 temperature=   2707.325 |
|   E(poten)=   610.0908171       grad=    12.5975832      ANGL=    51.3030442 |
|       BOND=     6.3538290       CDIH=    96.8303367      HBDA=     0.2844578 |
|       IMPR=   349.2709574        VDW=     0.0000000   eefxpot=  -214.4041630 |
|      hbond=     3.8689441        noe=   291.3156785       tDB=    25.2677324 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057267 --*
| E(kin)+E(poten)=      2473.649 E(kin)=      1858.780 temperature=   2707.325 |
|   E(poten)=   614.8692047       grad=    12.6477934      ANGL=    51.4724086 |
|       BOND=     6.3538290       CDIH=    96.8303367      HBDA=     0.2844578 |
|       IMPR=   352.1758117        VDW=     0.0000000   eefxpot=  -216.1873426 |
|      hbond=     3.8689441        noe=   294.1673072       tDB=    25.9034523 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40507 ---- delta_t= 0.0063998 --*
| E(kin)+E(poten)=      2521.214 E(kin)=      1842.904 temperature=   2684.201 |
|   E(poten)=   678.3103956       grad=    13.7658888      ANGL=    73.6845787 |
|       BOND=     5.0395126       CDIH=    90.6266213      HBDA=     0.5749669 |
|       IMPR=   281.8193376        VDW=     0.0000000   eefxpot=  -151.3500251 |
|      hbond=     2.8065298        noe=   348.9936590       tDB=    26.1152147 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063998 --*
| E(kin)+E(poten)=      2526.616 E(kin)=      1842.904 temperature=   2684.201 |
|   E(poten)=   683.7121089       grad=    13.8245585      ANGL=    73.9278530 |
|       BOND=     5.0395126       CDIH=    90.6266213      HBDA=     0.5749669 |
|       IMPR=   284.1632705        VDW=     0.0000000   eefxpot=  -152.6088255 |
|      hbond=     2.8065298        noe=   352.4099256       tDB=    26.7722547 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40275 ---- delta_t= 0.0067933 --*
| E(kin)+E(poten)=      2470.930 E(kin)=      1875.325 temperature=   2731.422 |
|   E(poten)=   595.6056798       grad=    12.4048492      ANGL=    44.7835401 |
|       BOND=     2.9704415       CDIH=   123.4714830      HBDA=     2.2316284 |
|       IMPR=   321.8492969        VDW=     0.0000000   eefxpot=  -267.6632374 |
|      hbond=     1.1054319        noe=   340.1999964       tDB=    26.6570989 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067933 --*
| E(kin)+E(poten)=      2475.530 E(kin)=      1875.325 temperature=   2731.422 |
|   E(poten)=   600.2049563       grad=    12.4521475      ANGL=    44.9313898 |
|       BOND=     2.9704415       CDIH=   123.4714830      HBDA=     2.2316284 |
|       IMPR=   324.5260578        VDW=     0.0000000   eefxpot=  -269.8893429 |
|      hbond=     1.1054319        noe=   343.5300900       tDB=    27.3277768 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40261 ---- delta_t= 0.0059946 --*
| E(kin)+E(poten)=      2407.936 E(kin)=      1859.218 temperature=   2707.962 |
|   E(poten)=   548.7179097       grad=    12.7557289      ANGL=    63.9020625 |
|       BOND=     7.8693626       CDIH=    73.1039670      HBDA=     3.5470847 |
|       IMPR=   313.2323398        VDW=     0.0000000   eefxpot=  -302.2690429 |
|      hbond=     7.1002221        noe=   355.0714558       tDB=    27.1604582 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059946 --*
| E(kin)+E(poten)=      2412.397 E(kin)=      1859.218 temperature=   2707.962 |
|   E(poten)=   553.1791236       grad=    12.8074070      ANGL=    64.1130327 |
|       BOND=     7.8693626       CDIH=    73.1039670      HBDA=     3.5470847 |
|       IMPR=   315.8375220        VDW=     0.0000000   eefxpot=  -304.7830423 |
|      hbond=     7.1002221        noe=   358.5471714       tDB=    27.8438035 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40178 ---- delta_t= 0.0065811 --*
| E(kin)+E(poten)=      2484.915 E(kin)=      1830.681 temperature=   2666.398 |
|   E(poten)=   654.2340190       grad=    13.0638525      ANGL=    80.7157044 |
|       BOND=     5.6722588       CDIH=    83.0365636      HBDA=     0.4553732 |
|       IMPR=   298.6975054        VDW=     0.0000000   eefxpot=  -220.9994257 |
|      hbond=     4.8451338        noe=   373.9212220       tDB=    27.8896835 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065811 --*
| E(kin)+E(poten)=      2490.189 E(kin)=      1830.681 temperature=   2666.398 |
|   E(poten)=   659.5086530       grad=    13.1187709      ANGL=    80.9821840 |
|       BOND=     5.6722588       CDIH=    83.0365636      HBDA=     0.4553732 |
|       IMPR=   301.1818847        VDW=     0.0000000   eefxpot=  -222.8375609 |
|      hbond=     4.8451338        noe=   377.5814567       tDB=    28.5913592 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40416 ---- delta_t= 0.0065835 --*
| E(kin)+E(poten)=      2409.238 E(kin)=      1861.054 temperature=   2710.637 |
|   E(poten)=   548.1842201       grad=    11.5058578      ANGL=    40.2046497 |
|       BOND=     6.9902935       CDIH=    98.1741912      HBDA=     1.1695844 |
|       IMPR=   310.1217840        VDW=     0.0000000   eefxpot=  -249.2401540 |
|      hbond=     3.1490174        noe=   308.5803578       tDB=    29.0344962 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065835 --*
| E(kin)+E(poten)=      2413.629 E(kin)=      1861.054 temperature=   2710.637 |
|   E(poten)=   552.5744660       grad=    11.5527374      ANGL=    40.3373822 |
|       BOND=     6.9902935       CDIH=    98.1741912      HBDA=     1.1695844 |
|       IMPR=   312.7010936        VDW=     0.0000000   eefxpot=  -251.3131058 |
|      hbond=     3.1490174        noe=   311.6010245       tDB=    29.7649852 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40717 ---- delta_t= 0.0080864 --*
| E(kin)+E(poten)=      2352.311 E(kin)=      1852.309 temperature=   2697.900 |
|   E(poten)=   500.0013265       grad=    11.8688383      ANGL=    46.1035696 |
|       BOND=     2.4447385       CDIH=   131.9540201      HBDA=     1.3371688 |
|       IMPR=   261.5665587        VDW=     0.0000000   eefxpot=  -283.7249238 |
|      hbond=     2.4908462        noe=   308.2898048       tDB=    29.5395437 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0080864 --*
| E(kin)+E(poten)=      2356.040 E(kin)=      1852.309 temperature=   2697.900 |
|   E(poten)=   503.7301839       grad=    11.9081963      ANGL=    46.2557827 |
|       BOND=     2.4447385       CDIH=   131.9540201      HBDA=     1.3371688 |
|       IMPR=   263.7419574        VDW=     0.0000000   eefxpot=  -286.0846094 |
|      hbond=     2.4908462        noe=   311.3075412       tDB=    30.2827384 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=    0.4053 ---- delta_t= 0.0067602 --*
| E(kin)+E(poten)=      2343.442 E(kin)=      1799.427 temperature=   2620.877 |
|   E(poten)=   544.0146818       grad=    12.3978860      ANGL=    72.3381800 |
|       BOND=     8.3683123       CDIH=    73.1883400      HBDA=     0.4231403 |
|       IMPR=   289.0174557        VDW=     0.0000000   eefxpot=  -284.2426851 |
|      hbond=    10.1413207        noe=   344.8070169       tDB=    29.9736009 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067602 --*
| E(kin)+E(poten)=      2347.850 E(kin)=      1799.427 temperature=   2620.877 |
|   E(poten)=   548.4226404       grad=    12.4469778      ANGL=    72.5769998 |
|       BOND=     8.3683123       CDIH=    73.1883400      HBDA=     0.4231403 |
|       IMPR=   291.4212425        VDW=     0.0000000   eefxpot=  -286.6067596 |
|      hbond=    10.1413207        noe=   348.1823246       tDB=    30.7277198 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40394 ---- delta_t= 0.0077637 --*
| E(kin)+E(poten)=      2329.568 E(kin)=      1799.723 temperature=   2621.308 |
|   E(poten)=   529.8444458       grad=    12.7950760      ANGL=    72.9808848 |
|       BOND=     3.4205456       CDIH=    88.9639114      HBDA=     4.4842906 |
|       IMPR=   291.6886026        VDW=     0.0000000   eefxpot=  -282.6535942 |
|      hbond=     0.9499660        noe=   319.5386598       tDB=    30.4711792 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0077637 --*
| E(kin)+E(poten)=      2333.778 E(kin)=      1799.723 temperature=   2621.308 |
|   E(poten)=   534.0550076       grad=    12.8458387      ANGL=    73.2218159 |
|       BOND=     3.4205456       CDIH=    88.9639114      HBDA=     4.4842906 |
|       IMPR=   294.1146868        VDW=     0.0000000   eefxpot=  -285.0045308 |
|      hbond=     0.9499660        noe=   322.6665088       tDB=    31.2378134 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40348 ---- delta_t= 0.0073881 --*
| E(kin)+E(poten)=      2257.635 E(kin)=      1812.421 temperature=   2639.803 |
|   E(poten)=   445.2133798       grad=    10.9132618      ANGL=    48.7428174 |
|       BOND=    15.3542499       CDIH=    50.6453602      HBDA=     0.2796231 |
|       IMPR=   286.8469105        VDW=     0.0000000   eefxpot=  -261.1484612 |
|      hbond=     2.1258219        noe=   271.1974135       tDB=    31.1696446 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073881 --*
| E(kin)+E(poten)=      2261.448 E(kin)=      1812.421 temperature=   2639.803 |
|   E(poten)=   449.0269761       grad=    10.9606151      ANGL=    48.9037421 |
|       BOND=    15.3542499       CDIH=    50.6453602      HBDA=     0.2796231 |
|       IMPR=   289.2326401        VDW=     0.0000000   eefxpot=  -263.3204547 |
|      hbond=     2.1258219        noe=   273.8521368       tDB=    31.9538566 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40327 ---- delta_t= 0.0072678 --*
| E(kin)+E(poten)=      2384.630 E(kin)=      1753.670 temperature=   2554.231 |
|   E(poten)=   630.9602083       grad=    14.7121237      ANGL=    48.9846244 |
|       BOND=     4.5176802       CDIH=   138.1749459      HBDA=     0.3247502 |
|       IMPR=   336.3100093        VDW=     0.0000000   eefxpot=  -231.3224800 |
|      hbond=     5.2013035        noe=   296.6178642       tDB=    32.1515107 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072678 --*
| E(kin)+E(poten)=      2389.378 E(kin)=      1753.670 temperature=   2554.231 |
|   E(poten)=   635.7074878       grad=    14.7730033      ANGL=    49.1463466 |
|       BOND=     4.5176802       CDIH=   138.1749459      HBDA=     0.3247502 |
|       IMPR=   339.1070261        VDW=     0.0000000   eefxpot=  -233.2463385 |
|      hbond=     5.2013035        noe=   299.5213737       tDB=    32.9604002 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40359 ---- delta_t= 0.0068009 --*
| E(kin)+E(poten)=      2304.280 E(kin)=      1715.713 temperature=   2498.946 |
|   E(poten)=   588.5673601       grad=    13.7312991      ANGL=    77.0676316 |
|       BOND=     4.7694499       CDIH=    77.5828929      HBDA=     0.8289675 |
|       IMPR=   291.8677192        VDW=     0.0000000   eefxpot=  -221.3107165 |
|      hbond=     9.8521174        noe=   314.4697494       tDB=    33.4395488 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068009 --*
| E(kin)+E(poten)=      2309.041 E(kin)=      1715.713 temperature=   2498.946 |
|   E(poten)=   593.3282529       grad=    13.8004530      ANGL=    77.3220652 |
|       BOND=     4.7694499       CDIH=    77.5828929      HBDA=     0.8289675 |
|       IMPR=   294.2951869        VDW=     0.0000000   eefxpot=  -223.1513607 |
|      hbond=     9.8521174        noe=   317.5480494       tDB=    34.2808844 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40332 ---- delta_t= 0.0072861 --*
| E(kin)+E(poten)=      2252.456 E(kin)=      1776.171 temperature=   2587.004 |
|   E(poten)=   476.2848395       grad=    12.3113176      ANGL=    65.0857523 |
|       BOND=     4.2810251       CDIH=    86.5695364      HBDA=     0.8088353 |
|       IMPR=   288.5400660        VDW=     0.0000000   eefxpot=  -339.6795523 |
|      hbond=     1.4410154        noe=   335.1218372       tDB=    34.1163241 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072861 --*
| E(kin)+E(poten)=      2256.384 E(kin)=      1776.171 temperature=   2587.004 |
|   E(poten)=   480.2131591       grad=    12.3591596      ANGL=    65.3006227 |
|       BOND=     4.2810251       CDIH=    86.5695364      HBDA=     0.8088353 |
|       IMPR=   290.9399159        VDW=     0.0000000   eefxpot=  -342.5047404 |
|      hbond=     1.4410154        noe=   338.4022786       tDB=    34.9746701 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     56 ---- time=   0.40346 ---- delta_t= 0.0078287 --*
| E(kin)+E(poten)=      2204.081 E(kin)=      1774.483 temperature=   2584.546 |
|   E(poten)=   429.5975648       grad=    11.8401699      ANGL=    39.4098903 |
|       BOND=     9.1585190       CDIH=    74.4626253      HBDA=     3.9615081 |
|       IMPR=   274.0135434        VDW=     0.0000000   eefxpot=  -340.9108137 |
|      hbond=     9.9108643        noe=   324.6989651       tDB=    34.8924630 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078287 --*
| E(kin)+E(poten)=      2207.711 E(kin)=      1774.483 temperature=   2584.546 |
|   E(poten)=   433.2275860       grad=    11.8894023      ANGL=    39.5400063 |
|       BOND=     9.1585190       CDIH=    74.4626253      HBDA=     3.9615081 |
|       IMPR=   276.2924722        VDW=     0.0000000   eefxpot=  -343.7461169 |
|      hbond=     9.9108643        noe=   327.8773753       tDB=    35.7703323 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40656 ---- delta_t= 0.0071672 --*
| E(kin)+E(poten)=      2299.623 E(kin)=      1749.011 temperature=   2547.445 |
|   E(poten)=   550.6122799       grad=    13.3672453      ANGL=   101.5112142 |
|       BOND=    11.1641196       CDIH=    77.3298824      HBDA=     1.6159965 |
|       IMPR=   284.5367520        VDW=     0.0000000   eefxpot=  -322.7451910 |
|      hbond=     2.9855378        noe=   358.6066357       tDB=    35.6073327 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071672 --*
| E(kin)+E(poten)=      2304.047 E(kin)=      1749.011 temperature=   2547.445 |
|   E(poten)=   555.0357982       grad=    13.4170187      ANGL=   101.8463483 |
|       BOND=    11.1641196       CDIH=    77.3298824      HBDA=     1.6159965 |
|       IMPR=   286.9033923        VDW=     0.0000000   eefxpot=  -325.4296307 |
|      hbond=     2.9855378        noe=   362.1169691       tDB=    36.5031831 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40741 ---- delta_t= 0.0077825 --*
| E(kin)+E(poten)=      2292.635 E(kin)=      1747.008 temperature=   2544.528 |
|   E(poten)=   545.6268540       grad=    12.9088275      ANGL=    67.6853935 |
|       BOND=     4.2371240       CDIH=    98.3945295      HBDA=     0.3596158 |
|       IMPR=   261.8300097        VDW=     0.0000000   eefxpot=  -325.6747494 |
|      hbond=     3.5270966        noe=   398.6901067       tDB=    36.5777277 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0077825 --*
| E(kin)+E(poten)=      2297.150 E(kin)=      1747.008 temperature=   2544.528 |
|   E(poten)=   550.1422123       grad=    12.9567267      ANGL=    67.9088532 |
|       BOND=     4.2371240       CDIH=    98.3945295      HBDA=     0.3596158 |
|       IMPR=   264.0076716        VDW=     0.0000000   eefxpot=  -328.3834133 |
|      hbond=     3.5270966        noe=   402.5927342       tDB=    37.4980008 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40137 ---- delta_t= 0.0059112 --*
| E(kin)+E(poten)=      2363.495 E(kin)=      1742.685 temperature=   2538.232 |
|   E(poten)=   620.8095232       grad=    11.4386792      ANGL=    47.0454988 |
|       BOND=     1.8622329       CDIH=    68.1062513      HBDA=     1.9380364 |
|       IMPR=   301.0149374        VDW=     0.0000000   eefxpot=  -252.1596845 |
|      hbond=    14.0090122        noe=   400.8227704       tDB=    38.1704685 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059112 --*
| E(kin)+E(poten)=      2368.941 E(kin)=      1742.685 temperature=   2538.232 |
|   E(poten)=   626.2551255       grad=    11.4927673      ANGL=    47.2008152 |
|       BOND=     1.8622329       CDIH=    68.1062513      HBDA=     1.9380364 |
|       IMPR=   303.5183625        VDW=     0.0000000   eefxpot=  -254.2567993 |
|      hbond=    14.0090122        noe=   404.7463939       tDB=    39.1308205 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40719 ---- delta_t= 0.0077468 --*
| E(kin)+E(poten)=      2277.613 E(kin)=      1745.323 temperature=   2542.074 |
|   E(poten)=   532.2894538       grad=    12.1246502      ANGL=    55.6463304 |
|       BOND=     4.5966152       CDIH=    91.0027585      HBDA=     0.6487211 |
|       IMPR=   285.1772766        VDW=     0.0000000   eefxpot=  -284.1540077 |
|      hbond=     6.2884237        noe=   334.2210115       tDB=    38.8623246 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0077468 --*
| E(kin)+E(poten)=      2282.054 E(kin)=      1745.323 temperature=   2542.074 |
|   E(poten)=   536.7310295       grad=    12.1743811      ANGL=    55.8300376 |
|       BOND=     4.5966152       CDIH=    91.0027585      HBDA=     0.6487211 |
|       IMPR=   287.5491390        VDW=     0.0000000   eefxpot=  -286.5173594 |
|      hbond=     6.2884237        noe=   337.4926201       tDB=    39.8400738 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40631 ---- delta_t= 0.0064867 --*
| E(kin)+E(poten)=      2230.381 E(kin)=      1750.019 temperature=   2548.913 |
|   E(poten)=   480.3621275       grad=    11.6319692      ANGL=    50.8423435 |
|       BOND=     1.8580792       CDIH=    83.3311661      HBDA=     1.5175218 |
|       IMPR=   292.5049985        VDW=     0.0000000   eefxpot=  -364.9663622 |
|      hbond=    10.0070713        noe=   365.8405288       tDB=    39.4267804 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064867 --*
| E(kin)+E(poten)=      2234.519 E(kin)=      1750.019 temperature=   2548.913 |
|   E(poten)=   484.5004069       grad=    11.6808757      ANGL=    51.0102052 |
|       BOND=     1.8580792       CDIH=    83.3311661      HBDA=     1.5175218 |
|       IMPR=   294.9377942        VDW=     0.0000000   eefxpot=  -368.0018268 |
|      hbond=    10.0070713        noe=   369.4216773       tDB=    40.4187186 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40432 ---- delta_t= 0.0066321 --*
| E(kin)+E(poten)=      2259.042 E(kin)=      1761.202 temperature=   2565.202 |
|   E(poten)=   497.8404196       grad=    11.5517720      ANGL=    43.6752964 |
|       BOND=     6.3870602       CDIH=    72.0651521      HBDA=     0.0000000 |
|       IMPR=   289.9172925        VDW=     0.0000000   eefxpot=  -342.0647856 |
|      hbond=     1.6736099        noe=   386.5205544       tDB=    39.6662396 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066321 --*
| E(kin)+E(poten)=      2263.534 E(kin)=      1761.202 temperature=   2565.202 |
|   E(poten)=   502.3323929       grad=    11.6019925      ANGL=    43.8194806 |
|       BOND=     6.3870602       CDIH=    72.0651521      HBDA=     0.0000000 |
|       IMPR=   292.3285380        VDW=     0.0000000   eefxpot=  -344.9097424 |
|      hbond=     1.6736099        noe=   390.3040687       tDB=    40.6642258 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40659 ---- delta_t= 0.0068564 --*
| E(kin)+E(poten)=      2208.545 E(kin)=      1704.754 temperature=   2482.984 |
|   E(poten)=   503.7909361       grad=    11.8432885      ANGL=    60.5798829 |
|       BOND=     5.5759243       CDIH=    65.6197936      HBDA=     2.0464516 |
|       IMPR=   290.4724943        VDW=     0.0000000   eefxpot=  -350.3860013 |
|      hbond=     6.4739968        noe=   382.7217345       tDB=    40.6866595 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068564 --*
| E(kin)+E(poten)=      2213.017 E(kin)=      1704.754 temperature=   2482.984 |
|   E(poten)=   508.2626941       grad=    11.8970919      ANGL=    60.7798861 |
|       BOND=     5.5759243       CDIH=    65.6197936      HBDA=     2.0464516 |
|       IMPR=   292.8884603        VDW=     0.0000000   eefxpot=  -353.3002899 |
|      hbond=     6.4739968        noe=   386.4681631       tDB=    41.7103081 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40531 ---- delta_t=  0.007049 --*
| E(kin)+E(poten)=      2206.863 E(kin)=      1724.056 temperature=   2511.098 |
|   E(poten)=   482.8070015       grad=    11.5870254      ANGL=    39.6000585 |
|       BOND=     2.6853186       CDIH=    80.1716283      HBDA=     1.9246679 |
|       IMPR=   280.6283896        VDW=     0.0000000   eefxpot=  -307.9875737 |
|      hbond=     3.3551587        noe=   340.4258032       tDB=    42.0035503 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007049 --*
| E(kin)+E(poten)=      2211.155 E(kin)=      1724.056 temperature=   2511.098 |
|   E(poten)=   487.0992859       grad=    11.6432553      ANGL=    39.7307963 |
|       BOND=     2.6853186       CDIH=    80.1716283      HBDA=     1.9246679 |
|       IMPR=   282.9624169        VDW=     0.0000000   eefxpot=  -310.5491512 |
|      hbond=     3.3551587        noe=   343.7581255       tDB=    43.0603250 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40597 ---- delta_t= 0.0070545 --*
| E(kin)+E(poten)=      2149.064 E(kin)=      1688.970 temperature=   2459.995 |
|   E(poten)=   460.0943018       grad=    11.7397606      ANGL=    50.8842715 |
|       BOND=     5.0602118       CDIH=    98.4616687      HBDA=     3.1337481 |
|       IMPR=   246.8025485        VDW=     0.0000000   eefxpot=  -357.3231524 |
|      hbond=     5.2869625        noe=   364.4385938       tDB=    43.3494492 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070545 --*
| E(kin)+E(poten)=      2152.971 E(kin)=      1688.970 temperature=   2459.995 |
|   E(poten)=   464.0012063       grad=    11.7861578      ANGL=    51.0522702 |
|       BOND=     5.0602118       CDIH=    98.4616687      HBDA=     3.1337481 |
|       IMPR=   248.8551716        VDW=     0.0000000   eefxpot=  -360.2949604 |
|      hbond=     5.2869625        noe=   368.0060386       tDB=    44.4400950 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40544 ---- delta_t= 0.0067158 --*
| E(kin)+E(poten)=      2121.016 E(kin)=      1663.602 temperature=   2423.046 |
|   E(poten)=   457.4140103       grad=    12.6929421      ANGL=    66.0543099 |
|       BOND=     5.5093600       CDIH=    99.3719189      HBDA=     0.0083817 |
|       IMPR=   304.8299756        VDW=     0.0000000   eefxpot=  -423.2116730 |
|      hbond=     6.3336017        noe=   354.1823145       tDB=    44.3358210 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067158 --*
| E(kin)+E(poten)=      2124.832 E(kin)=      1663.602 temperature=   2423.046 |
|   E(poten)=   461.2299551       grad=    12.7395567      ANGL=    66.2723749 |
|       BOND=     5.5093600       CDIH=    99.3719189      HBDA=     0.0083817 |
|       IMPR=   307.3652501        VDW=     0.0000000   eefxpot=  -426.7315295 |
|      hbond=     6.3336017        noe=   357.6493331       tDB=    45.4512642 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40038 ---- delta_t= 0.0075316 --*
| E(kin)+E(poten)=      2112.700 E(kin)=      1651.120 temperature=   2404.866 |
|   E(poten)=   461.5799361       grad=    13.2286228      ANGL=    48.3166808 |
|       BOND=     9.7485694       CDIH=   114.9887040      HBDA=     0.3384104 |
|       IMPR=   276.9430612        VDW=     0.0000000   eefxpot=  -369.8695195 |
|      hbond=     3.5596797        noe=   331.6446544       tDB=    45.9096959 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075316 --*
| E(kin)+E(poten)=      2116.488 E(kin)=      1651.120 temperature=   2404.866 |
|   E(poten)=   465.3679942       grad=    13.2770214      ANGL=    48.4762005 |
|       BOND=     9.7485694       CDIH=   114.9887040      HBDA=     0.3384104 |
|       IMPR=   279.2464191        VDW=     0.0000000   eefxpot=  -372.9457543 |
|      hbond=     3.5596797        noe=   334.8910121       tDB=    47.0647534 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40632 ---- delta_t= 0.0073769 --*
| E(kin)+E(poten)=      2191.626 E(kin)=      1651.621 temperature=   2405.596 |
|   E(poten)=   540.0047243       grad=    13.6039805      ANGL=    58.5033266 |
|       BOND=     8.4587750       CDIH=   100.5344444      HBDA=     1.1244846 |
|       IMPR=   301.8719946        VDW=     0.0000000   eefxpot=  -309.2297517 |
|      hbond=     8.2674947        noe=   323.4153983       tDB=    47.0585579 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073769 --*
| E(kin)+E(poten)=      2196.107 E(kin)=      1651.621 temperature=   2405.596 |
|   E(poten)=   544.4865214       grad=    13.6567995      ANGL=    58.6964682 |
|       BOND=     8.4587750       CDIH=   100.5344444      HBDA=     1.1244846 |
|       IMPR=   304.3826849        VDW=     0.0000000   eefxpot=  -311.8016369 |
|      hbond=     8.2674947        noe=   326.5812790       tDB=    48.2425276 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40013 ---- delta_t=   0.00673 --*
| E(kin)+E(poten)=      2157.468 E(kin)=      1664.039 temperature=   2423.683 |
|   E(poten)=   493.4289115       grad=    12.7933019      ANGL=    68.0638403 |
|       BOND=    10.5036383       CDIH=    81.8406929      HBDA=     0.1953156 |
|       IMPR=   252.8768662        VDW=     0.0000000   eefxpot=  -312.8052755 |
|      hbond=     0.1584836        noe=   343.9179686       tDB=    48.6773815 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00673 --*
| E(kin)+E(poten)=      2161.785 E(kin)=      1664.039 temperature=   2423.683 |
|   E(poten)=   497.7464706       grad=    12.8417786      ANGL=    68.2885565 |
|       BOND=    10.5036383       CDIH=    81.8406929      HBDA=     0.1953156 |
|       IMPR=   254.9800366        VDW=     0.0000000   eefxpot=  -315.4068689 |
|      hbond=     0.1584836        noe=   347.2845283       tDB=    49.9020877 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40146 ---- delta_t= 0.0068969 --*
| E(kin)+E(poten)=      2128.350 E(kin)=      1595.962 temperature=   2324.529 |
|   E(poten)=   532.3884861       grad=    13.0957159      ANGL=    74.9020230 |
|       BOND=     9.0193988       CDIH=    75.5292536      HBDA=     0.2110688 |
|       IMPR=   363.9270181        VDW=     0.0000000   eefxpot=  -325.4282974 |
|      hbond=     1.4936588        noe=   283.0127494       tDB=    49.7216130 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068969 --*
| E(kin)+E(poten)=      2132.939 E(kin)=      1595.962 temperature=   2324.529 |
|   E(poten)=   536.9772366       grad=    13.1564885      ANGL=    75.1492981 |
|       BOND=     9.0193988       CDIH=    75.5292536      HBDA=     0.2110688 |
|       IMPR=   366.9538983        VDW=     0.0000000   eefxpot=  -328.1349732 |
|      hbond=     1.4936588        noe=   285.7830800       tDB=    50.9725534 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40624 ---- delta_t= 0.0069475 --*
| E(kin)+E(poten)=      2032.717 E(kin)=      1617.998 temperature=   2356.624 |
|   E(poten)=   414.7187536       grad=    12.6307362      ANGL=    42.6165209 |
|       BOND=     3.2868281       CDIH=    82.6233606      HBDA=     5.5601775 |
|       IMPR=   287.2161780        VDW=     0.0000000   eefxpot=  -324.2638478 |
|      hbond=     8.3365684        noe=   258.8389817       tDB=    50.5039863 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069475 --*
| E(kin)+E(poten)=      2036.354 E(kin)=      1617.998 temperature=   2356.624 |
|   E(poten)=   418.3556887       grad=    12.6884395      ANGL=    42.7572237 |
|       BOND=     3.2868281       CDIH=    82.6233606      HBDA=     5.5601775 |
|       IMPR=   289.6049543        VDW=     0.0000000   eefxpot=  -326.9607495 |
|      hbond=     8.3365684        noe=   261.3726803       tDB=    51.7746455 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40044 ---- delta_t= 0.0062929 --*
| E(kin)+E(poten)=      2032.942 E(kin)=      1645.845 temperature=   2397.184 |
|   E(poten)=   387.0968284       grad=    11.1738612      ANGL=    50.5288341 |
|       BOND=     4.4906117       CDIH=    61.6259647      HBDA=     0.2488713 |
|       IMPR=   310.4330712        VDW=     0.0000000   eefxpot=  -363.7254084 |
|      hbond=     7.0343057        noe=   264.3449323       tDB=    52.1156459 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062929 --*
| E(kin)+E(poten)=      2036.565 E(kin)=      1645.845 temperature=   2397.184 |
|   E(poten)=   390.7192080       grad=    11.2292565      ANGL=    50.6956446 |
|       BOND=     4.4906117       CDIH=    61.6259647      HBDA=     0.2488713 |
|       IMPR=   313.0149757        VDW=     0.0000000   eefxpot=  -366.7505509 |
|      hbond=     7.0343057        noe=   266.9325542       tDB=    53.4268309 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40231 ---- delta_t= 0.0067483 --*
| E(kin)+E(poten)=      2095.045 E(kin)=      1606.704 temperature=   2340.175 |
|   E(poten)=   488.3403983       grad=    13.1123675      ANGL=    81.0028698 |
|       BOND=     6.6923309       CDIH=    92.4566420      HBDA=     0.7890054 |
|       IMPR=   277.7135713        VDW=     0.0000000   eefxpot=  -337.4041070 |
|      hbond=     1.1184879        noe=   312.6055398       tDB=    53.3660584 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067483 --*
| E(kin)+E(poten)=      2099.219 E(kin)=      1606.704 temperature=   2340.175 |
|   E(poten)=   492.5140668       grad=    13.1635864      ANGL=    81.2703014 |
|       BOND=     6.6923309       CDIH=    92.4566420      HBDA=     0.7890054 |
|       IMPR=   280.0233458        VDW=     0.0000000   eefxpot=  -340.2103343 |
|      hbond=     1.1184879        noe=   315.6655745       tDB=    54.7087133 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40011 ---- delta_t= 0.0071264 --*
| E(kin)+E(poten)=      2008.421 E(kin)=      1597.093 temperature=   2326.176 |
|   E(poten)=   411.3285954       grad=    13.7500954      ANGL=    78.6122207 |
|       BOND=     8.2251361       CDIH=    93.9066499      HBDA=     0.0327848 |
|       IMPR=   274.0965399        VDW=     0.0000000   eefxpot=  -370.9176256 |
|      hbond=    11.0405887        noe=   262.1305903       tDB=    54.2017106 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071264 --*
| E(kin)+E(poten)=      2011.805 E(kin)=      1597.093 temperature=   2326.176 |
|   E(poten)=   414.7125138       grad=    13.8012800      ANGL=    78.8717589 |
|       BOND=     8.2251361       CDIH=    93.9066499      HBDA=     0.0327848 |
|       IMPR=   276.3762044        VDW=     0.0000000   eefxpot=  -374.0025523 |
|      hbond=    11.0405887        noe=   264.6965583       tDB=    55.5653850 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40314 ---- delta_t= 0.0066594 --*
| E(kin)+E(poten)=      2057.550 E(kin)=      1562.884 temperature=   2276.351 |
|   E(poten)=   494.6655199       grad=    14.0493920      ANGL=    66.4917671 |
|       BOND=    12.6063200       CDIH=    93.2118860      HBDA=     3.3146375 |
|       IMPR=   283.5723835        VDW=     0.0000000   eefxpot=  -320.7647986 |
|      hbond=     1.6703530        noe=   298.4104672       tDB=    56.1525041 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066594 --*
| E(kin)+E(poten)=      2061.794 E(kin)=      1562.884 temperature=   2276.351 |
|   E(poten)=   498.9095064       grad=    14.1099590      ANGL=    66.7112867 |
|       BOND=    12.6063200       CDIH=    93.2118860      HBDA=     3.3146375 |
|       IMPR=   285.9309316        VDW=     0.0000000   eefxpot=  -323.4326860 |
|      hbond=     1.6703530        noe=   301.3315050       tDB=    57.5652725 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40114 ---- delta_t= 0.0064006 --*
| E(kin)+E(poten)=      2121.095 E(kin)=      1579.662 temperature=   2300.788 |
|   E(poten)=   541.4326313       grad=    14.5825114      ANGL=    72.6070934 |
|       BOND=     7.8642440       CDIH=   102.5488871      HBDA=     1.9940167 |
|       IMPR=   323.0839799        VDW=     0.0000000   eefxpot=  -310.1501508 |
|      hbond=     1.4912862        noe=   284.3603139       tDB=    57.6329609 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064006 --*
| E(kin)+E(poten)=      2125.676 E(kin)=      1579.662 temperature=   2300.788 |
|   E(poten)=   546.0134768       grad=    14.6471844      ANGL=    72.8467967 |
|       BOND=     7.8642440       CDIH=   102.5488871      HBDA=     1.9940167 |
|       IMPR=   325.7710548        VDW=     0.0000000   eefxpot=  -312.7296556 |
|      hbond=     1.4912862        noe=   287.1438876       tDB=    59.0829592 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40556 ---- delta_t= 0.0062472 --*
| E(kin)+E(poten)=      2052.000 E(kin)=      1583.381 temperature=   2306.204 |
|   E(poten)=   468.6190146       grad=    12.7294830      ANGL=    71.8455191 |
|       BOND=     3.8156888       CDIH=    77.6835293      HBDA=     0.0000000 |
|       IMPR=   275.1214087        VDW=     0.0000000   eefxpot=  -303.9387226 |
|      hbond=     3.4919350        noe=   281.3026815       tDB=    59.2969748 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062472 --*
| E(kin)+E(poten)=      2056.243 E(kin)=      1583.381 temperature=   2306.204 |
|   E(poten)=   472.8620267       grad=    12.7917225      ANGL=    72.0827131 |
|       BOND=     3.8156888       CDIH=    77.6835293      HBDA=     0.0000000 |
|       IMPR=   277.4095892        VDW=     0.0000000   eefxpot=  -306.4665763 |
|      hbond=     3.4919350        noe=   284.0562965       tDB=    60.7888510 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40724 ---- delta_t= 0.0075802 --*
| E(kin)+E(poten)=      1917.504 E(kin)=      1573.194 temperature=   2291.366 |
|   E(poten)=   344.3105582       grad=    13.1997457      ANGL=    77.4630612 |
|       BOND=     7.9273996       CDIH=   105.3245990      HBDA=     1.1172508 |
|       IMPR=   238.8895466        VDW=     0.0000000   eefxpot=  -417.5519107 |
|      hbond=     3.7665985        noe=   266.7090306       tDB=    60.6649827 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075802 --*
| E(kin)+E(poten)=      1920.411 E(kin)=      1573.194 temperature=   2291.366 |
|   E(poten)=   347.2173394       grad=    13.2468683      ANGL=    77.7188036 |
|       BOND=     7.9273996       CDIH=   105.3245990      HBDA=     1.1172508 |
|       IMPR=   240.8764730        VDW=     0.0000000   eefxpot=  -421.0248333 |
|      hbond=     3.7665985        noe=   269.3197796       tDB=    62.1912686 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40349 ---- delta_t=   0.00724 --*
| E(kin)+E(poten)=      1958.639 E(kin)=      1569.384 temperature=   2285.817 |
|   E(poten)=   389.2551113       grad=    12.5352284      ANGL=    67.5278628 |
|       BOND=     5.7168212       CDIH=    58.9334465      HBDA=     0.1985639 |
|       IMPR=   310.9280291        VDW=     0.0000000   eefxpot=  -387.7527132 |
|      hbond=     0.3189347        noe=   272.0882470       tDB=    61.2959192 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00724 --*
| E(kin)+E(poten)=      1962.428 E(kin)=      1569.384 temperature=   2285.817 |
|   E(poten)=   393.0446593       grad=    12.5979045      ANGL=    67.7508042 |
|       BOND=     5.7168212       CDIH=    58.9334465      HBDA=     0.1985639 |
|       IMPR=   313.5140571        VDW=     0.0000000   eefxpot=  -390.9777019 |
|      hbond=     0.3189347        noe=   274.7516518       tDB=    62.8380817 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=    0.4028 ---- delta_t= 0.0061127 --*
| E(kin)+E(poten)=      1815.901 E(kin)=      1575.702 temperature=   2295.020 |
|   E(poten)=   240.1983529       grad=    12.5366186      ANGL=    60.3711251 |
|       BOND=     7.6090709       CDIH=    85.6385373      HBDA=     0.8432435 |
|       IMPR=   225.4374915        VDW=     0.0000000   eefxpot=  -453.7240223 |
|      hbond=     0.0770711        noe=   250.8424159       tDB=    63.1034197 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061127 --*
| E(kin)+E(poten)=      1818.245 E(kin)=      1575.702 temperature=   2295.020 |
|   E(poten)=   242.5421503       grad=    12.5851743      ANGL=    60.5704362 |
|       BOND=     7.6090709       CDIH=    85.6385373      HBDA=     0.8432435 |
|       IMPR=   227.3124081        VDW=     0.0000000   eefxpot=  -457.4975502 |
|      hbond=     0.0770711        noe=   253.2978589       tDB=    64.6910745 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40449 ---- delta_t=  0.006299 --*
| E(kin)+E(poten)=      1828.281 E(kin)=      1547.613 temperature=   2254.108 |
|   E(poten)=   280.6681235       grad=    13.0656649      ANGL=    54.7667006 |
|       BOND=     5.7343260       CDIH=   116.5847860      HBDA=     0.3770599 |
|       IMPR=   246.8824813        VDW=     0.0000000   eefxpot=  -472.9450940 |
|      hbond=     0.7442858        noe=   263.1118766       tDB=    65.4117013 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006299 --*
| E(kin)+E(poten)=      1830.803 E(kin)=      1547.613 temperature=   2254.108 |
|   E(poten)=   283.1899880       grad=    13.1131043      ANGL=    54.9475050 |
|       BOND=     5.7343260       CDIH=   116.5847860      HBDA=     0.3770599 |
|       IMPR=   248.9358542        VDW=     0.0000000   eefxpot=  -476.8786767 |
|      hbond=     0.7442858        noe=   265.6874374       tDB=    67.0574103 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40155 ---- delta_t= 0.0072975 --*
| E(kin)+E(poten)=      1927.537 E(kin)=      1571.661 temperature=   2289.134 |
|   E(poten)=   355.8761321       grad=    12.1491461      ANGL=    69.4507549 |
|       BOND=     2.4316342       CDIH=    62.5655455      HBDA=     0.8291763 |
|       IMPR=   268.5297665        VDW=     0.0000000   eefxpot=  -398.6052423 |
|      hbond=     1.7825639        noe=   282.1389755       tDB=    66.7529575 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072975 --*
| E(kin)+E(poten)=      1931.126 E(kin)=      1571.661 temperature=   2289.134 |
|   E(poten)=   359.4648214       grad=    12.2101695      ANGL=    69.6800538 |
|       BOND=     2.4316342       CDIH=    62.5655455      HBDA=     0.8291763 |
|       IMPR=   270.7631416        VDW=     0.0000000   eefxpot=  -401.9204614 |
|      hbond=     1.7825639        noe=   284.9007563       tDB=    68.4324112 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40384 ---- delta_t= 0.0077383 --*
| E(kin)+E(poten)=      1802.747 E(kin)=      1513.067 temperature=   2203.792 |
|   E(poten)=   289.6796441       grad=    12.2290982      ANGL=    83.9894582 |
|       BOND=     9.5201500       CDIH=    58.0987012      HBDA=     0.9007523 |
|       IMPR=   277.3782796        VDW=     0.0000000   eefxpot=  -489.0420506 |
|      hbond=     0.1056532        noe=   281.5912191       tDB=    67.1374811 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0077383 --*
| E(kin)+E(poten)=      1805.709 E(kin)=      1513.067 temperature=   2203.792 |
|   E(poten)=   292.6420586       grad=    12.2858515      ANGL=    84.2667308 |
|       BOND=     9.5201500       CDIH=    58.0987012      HBDA=     0.9007523 |
|       IMPR=   279.6852864        VDW=     0.0000000   eefxpot=  -493.1095045 |
|      hbond=     0.1056532        noe=   284.3476597       tDB=    68.8266296 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     56 ---- time=   0.40295 ---- delta_t= 0.0078689 --*
| E(kin)+E(poten)=      1852.998 E(kin)=      1521.812 temperature=   2216.528 |
|   E(poten)=   331.1859423       grad=    13.3732387      ANGL=    85.7028322 |
|       BOND=     2.6552902       CDIH=    92.2171144      HBDA=     1.9444707 |
|       IMPR=   297.8940295        VDW=     0.0000000   eefxpot=  -474.2404314 |
|      hbond=     5.0274587        noe=   250.4048355       tDB=    69.5803426 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078689 --*
| E(kin)+E(poten)=      1856.016 E(kin)=      1521.812 temperature=   2216.528 |
|   E(poten)=   334.2039892       grad=    13.4313573      ANGL=    85.9857762 |
|       BOND=     2.6552902       CDIH=    92.2171144      HBDA=     1.9444707 |
|       IMPR=   300.3715411        VDW=     0.0000000   eefxpot=  -478.1845729 |
|      hbond=     5.0274587        noe=   252.8559706       tDB=    71.3309402 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40031 ---- delta_t= 0.0076575 --*
| E(kin)+E(poten)=      1750.545 E(kin)=      1518.655 temperature=   2211.931 |
|   E(poten)=   231.8896834       grad=    11.7426133      ANGL=    58.7796516 |
|       BOND=     6.7355671       CDIH=    56.0659156      HBDA=     9.8610399 |
|       IMPR=   277.5163812        VDW=     0.0000000   eefxpot=  -468.6419836 |
|      hbond=     2.5506689        noe=   217.4526240       tDB=    71.5698187 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076575 --*
| E(kin)+E(poten)=      1753.078 E(kin)=      1518.655 temperature=   2211.931 |
|   E(poten)=   234.4233349       grad=    11.7990515      ANGL=    58.9737180 |
|       BOND=     6.7355671       CDIH=    56.0659156      HBDA=     9.8610399 |
|       IMPR=   279.8246122        VDW=     0.0000000   eefxpot=  -472.5398940 |
|      hbond=     2.5506689        noe=   219.5812528       tDB=    73.3704544 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40716 ---- delta_t= 0.0074752 --*
| E(kin)+E(poten)=      1745.165 E(kin)=      1522.697 temperature=   2217.817 |
|   E(poten)=   222.4689198       grad=    11.9118551      ANGL=    58.2395453 |
|       BOND=    10.0974196       CDIH=    69.2545000      HBDA=     1.5316305 |
|       IMPR=   234.7322421        VDW=     0.0000000   eefxpot=  -466.9278327 |
|      hbond=     2.7731359        noe=   239.7385874       tDB=    73.0296918 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074752 --*
| E(kin)+E(poten)=      1747.611 E(kin)=      1522.697 temperature=   2217.817 |
|   E(poten)=   224.9141992       grad=    11.9627597      ANGL=    58.4318138 |
|       BOND=    10.0974196       CDIH=    69.2545000      HBDA=     1.5316305 |
|       IMPR=   236.6844493        VDW=     0.0000000   eefxpot=  -470.8111506 |
|      hbond=     2.7731359        noe=   242.0853371       tDB=    74.8670636 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40278 ---- delta_t= 0.0069738 --*
| E(kin)+E(poten)=      1777.226 E(kin)=      1508.894 temperature=   2197.713 |
|   E(poten)=   268.3326144       grad=    12.9920187      ANGL=    48.6772863 |
|       BOND=     2.1806048       CDIH=    90.3220834      HBDA=     1.2851432 |
|       IMPR=   283.8454408        VDW=     0.0000000   eefxpot=  -501.2397573 |
|      hbond=     8.7179769        noe=   259.5077750       tDB=    75.0360614 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069738 --*
| E(kin)+E(poten)=      1780.007 E(kin)=      1508.894 temperature=   2197.713 |
|   E(poten)=   271.1133389       grad=    13.0496188      ANGL=    48.8379898 |
|       BOND=     2.1806048       CDIH=    90.3220834      HBDA=     1.2851432 |
|       IMPR=   286.2062224        VDW=     0.0000000   eefxpot=  -505.4086374 |
|      hbond=     8.7179769        noe=   262.0480428       tDB=    76.9239130 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40133 ---- delta_t= 0.0068339 --*
| E(kin)+E(poten)=      1831.289 E(kin)=      1504.988 temperature=   2192.024 |
|   E(poten)=   326.3008455       grad=    11.9036452      ANGL=    43.8985101 |
|       BOND=     6.5127385       CDIH=    77.1972554      HBDA=     1.5925835 |
|       IMPR=   297.7399155        VDW=     0.0000000   eefxpot=  -486.2342869 |
|      hbond=     3.2536472        noe=   305.2685663       tDB=    77.0719158 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068339 --*
| E(kin)+E(poten)=      1834.793 E(kin)=      1504.988 temperature=   2192.024 |
|   E(poten)=   329.8053755       grad=    11.9620907      ANGL=    44.0434460 |
|       BOND=     6.5127385       CDIH=    77.1972554      HBDA=     1.5925835 |
|       IMPR=   300.2162061        VDW=     0.0000000   eefxpot=  -490.2782774 |
|      hbond=     3.2536472        noe=   308.2567675       tDB=    79.0110087 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40408 ---- delta_t= 0.0067894 --*
| E(kin)+E(poten)=      1743.639 E(kin)=      1492.505 temperature=   2173.843 |
|   E(poten)=   251.1337587       grad=    12.8117744      ANGL=    75.2605140 |
|       BOND=     5.1415726       CDIH=    75.9846397      HBDA=     0.7789418 |
|       IMPR=   224.9440476        VDW=     0.0000000   eefxpot=  -476.8535326 |
|      hbond=     2.3391203        noe=   264.7914716       tDB=    78.7469837 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067894 --*
| E(kin)+E(poten)=      1746.366 E(kin)=      1492.505 temperature=   2173.843 |
|   E(poten)=   253.8601625       grad=    12.8654260      ANGL=    75.5089813 |
|       BOND=     5.1415726       CDIH=    75.9846397      HBDA=     0.7789418 |
|       IMPR=   226.8150072        VDW=     0.0000000   eefxpot=  -480.8197354 |
|      hbond=     2.3391203        noe=   267.3834317       tDB=    80.7282033 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40147 ---- delta_t= 0.0063692 --*
| E(kin)+E(poten)=      1688.469 E(kin)=      1448.365 temperature=   2109.553 |
|   E(poten)=   240.1039368       grad=    13.3616481      ANGL=    85.7701271 |
|       BOND=     5.8347487       CDIH=    88.3097366      HBDA=     0.2900401 |
|       IMPR=   263.1928016        VDW=     0.0000000   eefxpot=  -483.1596401 |
|      hbond=     3.6453133        noe=   195.2129006       tDB=    81.0079089 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063692 --*
| E(kin)+E(poten)=      1690.872 E(kin)=      1448.365 temperature=   2109.553 |
|   E(poten)=   242.5066648       grad=    13.4189597      ANGL=    86.0532875 |
|       BOND=     5.8347487       CDIH=    88.3097366      HBDA=     0.2900401 |
|       IMPR=   265.3817622        VDW=     0.0000000   eefxpot=  -487.1780534 |
|      hbond=     3.6453133        noe=   197.1238201       tDB=    83.0460096 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40245 ---- delta_t= 0.0068945 --*
| E(kin)+E(poten)=      1714.379 E(kin)=      1470.060 temperature=   2141.152 |
|   E(poten)=   244.3185376       grad=    12.3402409      ANGL=    65.7514247 |
|       BOND=     2.9774478       CDIH=    76.5376446      HBDA=     7.0252933 |
|       IMPR=   249.3215663        VDW=     0.0000000   eefxpot=  -449.2557076 |
|      hbond=     5.1943158        noe=   204.3642083       tDB=    82.4023443 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068945 --*
| E(kin)+E(poten)=      1717.007 E(kin)=      1470.060 temperature=   2141.152 |
|   E(poten)=   246.9463943       grad=    12.3976196      ANGL=    65.9685020 |
|       BOND=     2.9774478       CDIH=    76.5376446      HBDA=     7.0252933 |
|       IMPR=   251.3951993        VDW=     0.0000000   eefxpot=  -452.9922133 |
|      hbond=     5.1943158        noe=   206.3646689       tDB=    84.4755359 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40396 ---- delta_t= 0.0054435 --*
| E(kin)+E(poten)=      1629.673 E(kin)=      1444.071 temperature=   2103.299 |
|   E(poten)=   185.6013360       grad=    11.9007438      ANGL=    51.0715152 |
|       BOND=     3.1852173       CDIH=    92.0659018      HBDA=     3.6590003 |
|       IMPR=   247.6109093        VDW=     0.0000000   eefxpot=  -510.4801703 |
|      hbond=     5.9178150        noe=   207.9731143       tDB=    84.5980330 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054435 --*
| E(kin)+E(poten)=      1631.819 E(kin)=      1444.071 temperature=   2103.299 |
|   E(poten)=   187.7478585       grad=    11.9530709      ANGL=    51.2401213 |
|       BOND=     3.1852173       CDIH=    92.0659018      HBDA=     3.6590003 |
|       IMPR=   249.6703107        VDW=     0.0000000   eefxpot=  -514.7258782 |
|      hbond=     5.9178150        noe=   210.0089171       tDB=    86.7264531 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40134 ---- delta_t= 0.0067796 --*
| E(kin)+E(poten)=      1709.686 E(kin)=      1453.048 temperature=   2116.374 |
|   E(poten)=   256.6380156       grad=    13.5464485      ANGL=    67.8636872 |
|       BOND=    13.0748184       CDIH=   114.0551159      HBDA=     0.0397607 |
|       IMPR=   250.1029163        VDW=     0.0000000   eefxpot=  -500.4365714 |
|      hbond=     2.1164111        noe=   223.9876588       tDB=    85.8342185 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067796 --*
| E(kin)+E(poten)=      1712.180 E(kin)=      1453.048 temperature=   2116.374 |
|   E(poten)=   259.1321597       grad=    13.5953406      ANGL=    68.0877321 |
|       BOND=    13.0748184       CDIH=   114.0551159      HBDA=     0.0397607 |
|       IMPR=   252.1829976        VDW=     0.0000000   eefxpot=  -504.5986529 |
|      hbond=     2.1164111        noe=   226.1802231       tDB=    87.9937538 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40508 ---- delta_t= 0.0074099 --*
| E(kin)+E(poten)=      1649.833 E(kin)=      1449.389 temperature=   2111.045 |
|   E(poten)=   200.4437473       grad=    12.9939756      ANGL=    61.2271919 |
|       BOND=     5.2809927       CDIH=    73.1059049      HBDA=     5.1984527 |
|       IMPR=   263.2389427        VDW=     0.0000000   eefxpot=  -504.2459665 |
|      hbond=     5.4536902        noe=   203.9498923       tDB=    87.2346464 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074099 --*
| E(kin)+E(poten)=      1652.222 E(kin)=      1449.389 temperature=   2111.045 |
|   E(poten)=   202.8325670       grad=    13.0538456      ANGL=    61.4293370 |
|       BOND=     5.2809927       CDIH=    73.1059049      HBDA=     5.1984527 |
|       IMPR=   265.4283881        VDW=     0.0000000   eefxpot=  -508.4399470 |
|      hbond=     5.4536902        noe=   205.9463261       tDB=    89.4294223 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40445 ---- delta_t= 0.0063065 --*
| E(kin)+E(poten)=      1632.067 E(kin)=      1418.978 temperature=   2066.750 |
|   E(poten)=   213.0890394       grad=    13.7053054      ANGL=    75.4143804 |
|       BOND=     9.4693272       CDIH=   114.7045637      HBDA=     0.0940757 |
|       IMPR=   200.0819990        VDW=     0.0000000   eefxpot=  -518.7618262 |
|      hbond=     5.0983712        noe=   236.5518263       tDB=    90.4363221 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063065 --*
| E(kin)+E(poten)=      1634.256 E(kin)=      1418.978 temperature=   2066.750 |
|   E(poten)=   215.2784709       grad=    13.7541286      ANGL=    75.6633488 |
|       BOND=     9.4693272       CDIH=   114.7045637      HBDA=     0.0940757 |
|       IMPR=   201.7460400        VDW=     0.0000000   eefxpot=  -523.0762621 |
|      hbond=     5.0983712        noe=   238.8673891       tDB=    92.7116172 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=    0.4058 ---- delta_t= 0.0067295 --*
| E(kin)+E(poten)=      1612.124 E(kin)=      1444.208 temperature=   2103.498 |
|   E(poten)=   167.9163805       grad=    13.0411064      ANGL=    63.8537960 |
|       BOND=    11.5764892       CDIH=    87.3202511      HBDA=     0.3474203 |
|       IMPR=   241.2016399        VDW=     0.0000000   eefxpot=  -569.9810773 |
|      hbond=    11.0901939        noe=   229.3482050       tDB=    93.1594625 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067295 --*
| E(kin)+E(poten)=      1614.189 E(kin)=      1444.208 temperature=   2103.498 |
|   E(poten)=   169.9815116       grad=    13.0913915      ANGL=    64.0646156 |
|       BOND=    11.5764892       CDIH=    87.3202511      HBDA=     0.3474203 |
|       IMPR=   243.2077742        VDW=     0.0000000   eefxpot=  -574.7217524 |
|      hbond=    11.0901939        noe=   231.5932229       tDB=    95.5032968 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40121 ---- delta_t= 0.0069988 --*
| E(kin)+E(poten)=      1619.422 E(kin)=      1404.976 temperature=   2046.356 |
|   E(poten)=   214.4461565       grad=    13.2732099      ANGL=    68.1746198 |
|       BOND=     4.9171001       CDIH=   116.7101225      HBDA=     1.6601431 |
|       IMPR=   235.3238161        VDW=     0.0000000   eefxpot=  -565.1819798 |
|      hbond=     0.0925650        noe=   257.2736823       tDB=    95.4760875 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069988 --*
| E(kin)+E(poten)=      1621.824 E(kin)=      1404.976 temperature=   2046.356 |
|   E(poten)=   216.8482998       grad=    13.3251776      ANGL=    68.3996853 |
|       BOND=     4.9171001       CDIH=   116.7101225      HBDA=     1.6601431 |
|       IMPR=   237.2810343        VDW=     0.0000000   eefxpot=  -569.8826704 |
|      hbond=     0.0925650        noe=   259.7921172       tDB=    97.8782027 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40243 ---- delta_t= 0.0052784 --*
| E(kin)+E(poten)=      1571.976 E(kin)=      1386.268 temperature=   2019.108 |
|   E(poten)=   185.7072505       grad=    13.1262181      ANGL=    66.3707230 |
|       BOND=     5.2542122       CDIH=    88.7289590      HBDA=     6.4248275 |
|       IMPR=   208.2894876        VDW=     0.0000000   eefxpot=  -544.0172465 |
|      hbond=     9.4531385        noe=   246.4815959       tDB=    98.7215534 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052784 --*
| E(kin)+E(poten)=      1574.299 E(kin)=      1386.268 temperature=   2019.108 |
|   E(poten)=   188.0307070       grad=    13.1778974      ANGL=    66.5898457 |
|       BOND=     5.2542122       CDIH=    88.7289590      HBDA=     6.4248275 |
|       IMPR=   210.0217942        VDW=     0.0000000   eefxpot=  -548.5417409 |
|      hbond=     9.4531385        noe=   248.8943382       tDB=   101.2053327 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40003 ---- delta_t= 0.0063809 --*
| E(kin)+E(poten)=      1543.634 E(kin)=      1394.528 temperature=   2031.138 |
|   E(poten)=   149.1059465       grad=    11.6912340      ANGL=    60.9932101 |
|       BOND=     3.4327508       CDIH=    60.5078297      HBDA=     0.4086458 |
|       IMPR=   215.9388795        VDW=     0.0000000   eefxpot=  -531.6209528 |
|      hbond=     3.8541332        noe=   235.0127260       tDB=   100.5787241 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063809 --*
| E(kin)+E(poten)=      1546.040 E(kin)=      1394.528 temperature=   2031.138 |
|   E(poten)=   151.5127253       grad=    11.7497794      ANGL=    61.1945779 |
|       BOND=     3.4327508       CDIH=    60.5078297      HBDA=     0.4086458 |
|       IMPR=   217.7348618        VDW=     0.0000000   eefxpot=  -536.0424902 |
|      hbond=     3.8541332        noe=   237.3132011       tDB=   103.1092152 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40489 ---- delta_t= 0.0063477 --*
| E(kin)+E(poten)=      1594.995 E(kin)=      1387.915 temperature=   2021.507 |
|   E(poten)=   207.0796733       grad=    13.4128801      ANGL=    80.5309635 |
|       BOND=     2.4715311       CDIH=    60.8768890      HBDA=     2.7807766 |
|       IMPR=   278.9323735        VDW=     0.0000000   eefxpot=  -530.3277046 |
|      hbond=     2.9733262        noe=   207.4956345       tDB=   101.3458836 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063477 --*
| E(kin)+E(poten)=      1597.751 E(kin)=      1387.915 temperature=   2021.507 |
|   E(poten)=   209.8355980       grad=    13.4789194      ANGL=    80.7968302 |
|       BOND=     2.4715311       CDIH=    60.8768890      HBDA=     2.7807766 |
|       IMPR=   281.2522964        VDW=     0.0000000   eefxpot=  -534.7385207 |
|      hbond=     2.9733262        noe=   209.5267880       tDB=   103.8956812 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4041 ---- delta_t= 0.0071803 --*
| E(kin)+E(poten)=      1419.033 E(kin)=      1369.045 temperature=   1994.023 |
|   E(poten)=    49.9881606       grad=    12.9137739      ANGL=    56.7434011 |
|       BOND=     5.9768711       CDIH=    96.5437426      HBDA=     0.2115925 |
|       IMPR=   220.3070188        VDW=     0.0000000   eefxpot=  -618.0135434 |
|      hbond=     2.5533482        noe=   180.6698581       tDB=   104.9958715 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071803 --*
| E(kin)+E(poten)=      1420.323 E(kin)=      1369.045 temperature=   1994.023 |
|   E(poten)=    51.2779144       grad=    12.9670329      ANGL=    56.9307395 |
|       BOND=     5.9768711       CDIH=    96.5437426      HBDA=     0.2115925 |
|       IMPR=   222.1393167        VDW=     0.0000000   eefxpot=  -623.1535745 |
|      hbond=     2.5533482        noe=   182.4383931       tDB=   107.6374852 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40691 ---- delta_t= 0.0079231 --*
| E(kin)+E(poten)=      1565.691 E(kin)=      1375.176 temperature=   2002.952 |
|   E(poten)=   190.5148254       grad=    14.1899138      ANGL=    62.8713018 |
|       BOND=    11.8453517       CDIH=    86.1384140      HBDA=     1.3808155 |
|       IMPR=   260.7056366        VDW=     0.0000000   eefxpot=  -543.9755933 |
|      hbond=    10.3591417        noe=   192.9176493       tDB=   108.2721081 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0079231 --*
| E(kin)+E(poten)=      1568.155 E(kin)=      1375.176 temperature=   2002.952 |
|   E(poten)=   192.9788912       grad=    14.2477532      ANGL=    63.0788635 |
|       BOND=    11.8453517       CDIH=    86.1384140      HBDA=     1.3808155 |
|       IMPR=   262.8739410        VDW=     0.0000000   eefxpot=  -548.4998709 |
|      hbond=    10.3591417        noe=   194.8060807       tDB=   110.9961540 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40512 ---- delta_t= 0.0059161 --*
| E(kin)+E(poten)=      1452.090 E(kin)=      1347.374 temperature=   1962.459 |
|   E(poten)=   104.7159805       grad=    12.5987459      ANGL=    74.8065111 |
|       BOND=     7.7694795       CDIH=    48.3390739      HBDA=     1.2490645 |
|       IMPR=   247.6238708        VDW=     0.0000000   eefxpot=  -596.9368538 |
|      hbond=    16.4746412        noe=   195.2943569       tDB=   110.0958364 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059161 --*
| E(kin)+E(poten)=      1454.114 E(kin)=      1347.374 temperature=   1962.459 |
|   E(poten)=   106.7392405       grad=    12.6595312      ANGL=    75.0534884 |
|       BOND=     7.7694795       CDIH=    48.3390739      HBDA=     1.2490645 |
|       IMPR=   249.6834232        VDW=     0.0000000   eefxpot=  -601.9017334 |
|      hbond=    16.4746412        noe=   197.2060281       tDB=   112.8657752 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4057 ---- delta_t=  0.006665 --*
| E(kin)+E(poten)=      1534.932 E(kin)=      1351.626 temperature=   1968.651 |
|   E(poten)=   183.3058274       grad=    12.8871414      ANGL=    66.7538765 |
|       BOND=     2.0602000       CDIH=    65.3740618      HBDA=     5.2720132 |
|       IMPR=   235.0418446        VDW=     0.0000000   eefxpot=  -518.2557732 |
|      hbond=     2.1411427        noe=   211.3590559       tDB=   113.5594059 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006665 --*
| E(kin)+E(poten)=      1537.723 E(kin)=      1351.626 temperature=   1968.651 |
|   E(poten)=   186.0967812       grad=    12.9526702      ANGL=    66.9742545 |
|       BOND=     2.0602000       CDIH=    65.3740618      HBDA=     5.2720132 |
|       IMPR=   236.9966620        VDW=     0.0000000   eefxpot=  -522.5660500 |
|      hbond=     2.1411427        noe=   213.4280131       tDB=   116.4164840 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40389 ---- delta_t= 0.0063488 --*
| E(kin)+E(poten)=      1404.342 E(kin)=      1349.526 temperature=   1965.593 |
|   E(poten)=    54.8161521       grad=    12.5336021      ANGL=    70.2686179 |
|       BOND=     2.3076372       CDIH=    76.0155554      HBDA=     2.6798830 |
|       IMPR=   211.7010993        VDW=     0.0000000   eefxpot=  -610.3021889 |
|      hbond=     1.3602099        noe=   183.0273272       tDB=   117.7580109 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063488 --*
| E(kin)+E(poten)=      1406.013 E(kin)=      1349.526 temperature=   1965.593 |
|   E(poten)=    56.4871739       grad=    12.5896363      ANGL=    70.5006064 |
|       BOND=     2.3076372       CDIH=    76.0155554      HBDA=     2.6798830 |
|       IMPR=   213.4619013        VDW=     0.0000000   eefxpot=  -615.3783142 |
|      hbond=     1.3602099        noe=   184.8189470       tDB=   120.7207477 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40551 ---- delta_t= 0.0064097 --*
| E(kin)+E(poten)=      1476.913 E(kin)=      1324.806 temperature=   1929.588 |
|   E(poten)=   152.1076339       grad=    13.1858909      ANGL=    68.0175550 |
|       BOND=     3.3606747       CDIH=   122.9496656      HBDA=     3.5378485 |
|       IMPR=   217.4642850        VDW=     0.0000000   eefxpot=  -566.9739479 |
|      hbond=     1.4057986        noe=   181.8292700       tDB=   120.5164845 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064097 --*
| E(kin)+E(poten)=      1479.043 E(kin)=      1324.806 temperature=   1929.588 |
|   E(poten)=   154.2373075       grad=    13.2388277      ANGL=    68.2421161 |
|       BOND=     3.3606747       CDIH=   122.9496656      HBDA=     3.5378485 |
|       IMPR=   219.2729287        VDW=     0.0000000   eefxpot=  -571.6894526 |
|      hbond=     1.4057986        noe=   183.6091536       tDB=   123.5485743 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40669 ---- delta_t= 0.0072207 --*
| E(kin)+E(poten)=      1447.285 E(kin)=      1327.808 temperature=   1933.961 |
|   E(poten)=   119.4764102       grad=    11.9529620      ANGL=    56.6009424 |
|       BOND=     2.5300868       CDIH=    91.4026008      HBDA=     3.4045694 |
|       IMPR=   251.5920113        VDW=     0.0000000   eefxpot=  -575.4210646 |
|      hbond=     2.6064863        noe=   163.7917344       tDB=   122.9690433 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072207 --*
| E(kin)+E(poten)=      1449.475 E(kin)=      1327.808 temperature=   1933.961 |
|   E(poten)=   121.6671177       grad=    12.0125898      ANGL=    56.7878036 |
|       BOND=     2.5300868       CDIH=    91.4026008      HBDA=     3.4045694 |
|       IMPR=   253.6845127        VDW=     0.0000000   eefxpot=  -580.2068659 |
|      hbond=     2.6064863        noe=   165.3950626       tDB=   126.0628614 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40312 ---- delta_t= 0.0077494 --*
| E(kin)+E(poten)=      1467.463 E(kin)=      1326.188 temperature=   1931.602 |
|   E(poten)=   141.2741226       grad=    13.6085009      ANGL=    51.4293061 |
|       BOND=     3.9651664       CDIH=   129.7995827      HBDA=     0.6961073 |
|       IMPR=   289.0564877        VDW=     0.0000000   eefxpot=  -646.2395683 |
|      hbond=     8.1414879        noe=   178.0287174       tDB=   126.3968353 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0077494 --*
| E(kin)+E(poten)=      1469.584 E(kin)=      1326.188 temperature=   1931.602 |
|   E(poten)=   143.3960348       grad=    13.6650471      ANGL=    51.5991020 |
|       BOND=     3.9651664       CDIH=   129.7995827      HBDA=     0.6961073 |
|       IMPR=   291.4605408        VDW=     0.0000000   eefxpot=  -651.6142763 |
|      hbond=     8.1414879        noe=   179.7714103       tDB=   129.5769137 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40447 ---- delta_t= 0.0071305 --*
| E(kin)+E(poten)=      1397.914 E(kin)=      1308.198 temperature=   1905.399 |
|   E(poten)=    89.7159514       grad=    13.7566833      ANGL=    71.8437951 |
|       BOND=    10.2158872       CDIH=    86.2574687      HBDA=     0.3612294 |
|       IMPR=   245.4467847        VDW=     0.0000000   eefxpot=  -635.5484957 |
|      hbond=     0.1747983        noe=   182.0074868       tDB=   128.9569968 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071305 --*
| E(kin)+E(poten)=      1399.933 E(kin)=      1308.198 temperature=   1905.399 |
|   E(poten)=    91.7346554       grad=    13.8144222      ANGL=    72.0809752 |
|       BOND=    10.2158872       CDIH=    86.2574687      HBDA=     0.3612294 |
|       IMPR=   247.4882218        VDW=     0.0000000   eefxpot=  -640.8344981 |
|      hbond=     0.1747983        noe=   183.7891182       tDB=   132.2014545 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40076 ---- delta_t= 0.0064888 --*
| E(kin)+E(poten)=      1443.371 E(kin)=      1290.700 temperature=   1879.912 |
|   E(poten)=   152.6717004       grad=    14.2545300      ANGL=    68.9234744 |
|       BOND=    25.5173451       CDIH=    81.5129451      HBDA=     1.2394880 |
|       IMPR=   256.5325391        VDW=     0.0000000   eefxpot=  -630.7585924 |
|      hbond=     0.3522652        noe=   216.7643709       tDB=   132.5878649 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064888 --*
| E(kin)+E(poten)=      1445.944 E(kin)=      1290.700 temperature=   1879.912 |
|   E(poten)=   155.2445250       grad=    14.3092613      ANGL=    69.1510307 |
|       BOND=    25.5173451       CDIH=    81.5129451      HBDA=     1.2394880 |
|       IMPR=   258.6661168        VDW=     0.0000000   eefxpot=  -636.0046032 |
|      hbond=     0.3522652        noe=   218.8862359       tDB=   135.9237013 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40012 ---- delta_t= 0.0071468 --*
| E(kin)+E(poten)=      1419.806 E(kin)=      1318.577 temperature=   1920.516 |
|   E(poten)=   101.2286947       grad=    12.4459120      ANGL=    47.3894704 |
|       BOND=     5.4862472       CDIH=    76.5032792      HBDA=     2.8977700 |
|       IMPR=   198.2405053        VDW=     0.0000000   eefxpot=  -624.8064630 |
|      hbond=    16.1285060        noe=   243.1321980       tDB=   136.2571814 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071468 --*
| E(kin)+E(poten)=      1422.223 E(kin)=      1318.577 temperature=   1920.516 |
|   E(poten)=   103.6454054       grad=    12.5015484      ANGL=    47.5459174 |
|       BOND=     5.4862472       CDIH=    76.5032792      HBDA=     2.8977700 |
|       IMPR=   199.8893126        VDW=     0.0000000   eefxpot=  -630.0031075 |
|      hbond=    16.1285060        noe=   245.5121613       tDB=   139.6853192 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40355 ---- delta_t= 0.0067285 --*
| E(kin)+E(poten)=      1401.978 E(kin)=      1313.947 temperature=   1913.772 |
|   E(poten)=    88.0304420       grad=    12.5225150      ANGL=    53.1132959 |
|       BOND=     4.9303963       CDIH=    91.2258201      HBDA=     0.9973055 |
|       IMPR=   226.6907981        VDW=     0.0000000   eefxpot=  -642.7970200 |
|      hbond=     4.9515572        noe=   210.3797117       tDB=   138.5385772 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067285 --*
| E(kin)+E(poten)=      1404.237 E(kin)=      1313.947 temperature=   1913.772 |
|   E(poten)=    90.2898501       grad=    12.5785753      ANGL=    53.2886483 |
|       BOND=     4.9303963       CDIH=    91.2258201      HBDA=     0.9973055 |
|       IMPR=   228.5762293        VDW=     0.0000000   eefxpot=  -648.1432871 |
|      hbond=     4.9515572        noe=   212.4390711       tDB=   142.0241094 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40076 ---- delta_t= 0.0065616 --*
| E(kin)+E(poten)=      1363.942 E(kin)=      1248.796 temperature=   1818.878 |
|   E(poten)=   115.1461022       grad=    13.9901112      ANGL=    86.9454536 |
|       BOND=     2.4461015       CDIH=    88.4562343      HBDA=     3.2905471 |
|       IMPR=   262.4703193        VDW=     0.0000000   eefxpot=  -642.6266678 |
|      hbond=     1.0183718        noe=   171.0591629       tDB=   142.0865794 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065616 --*
| E(kin)+E(poten)=      1366.316 E(kin)=      1248.796 temperature=   1818.878 |
|   E(poten)=   117.5206832       grad=    14.0577123      ANGL=    87.2325001 |
|       BOND=     2.4461015       CDIH=    88.4562343      HBDA=     3.2905471 |
|       IMPR=   264.6532717        VDW=     0.0000000   eefxpot=  -647.9713613 |
|      hbond=     1.0183718        noe=   172.7336324       tDB=   145.6613855 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40749 ---- delta_t= 0.0077753 --*
| E(kin)+E(poten)=      1335.832 E(kin)=      1238.160 temperature=   1803.387 |
|   E(poten)=    97.6723513       grad=    14.2389948      ANGL=    72.5582793 |
|       BOND=     6.5468287       CDIH=   117.7967568      HBDA=     2.4910068 |
|       IMPR=   238.2498388        VDW=     0.0000000   eefxpot=  -661.8565890 |
|      hbond=     2.3566654        noe=   173.5888549       tDB=   145.9407096 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0077753 --*
| E(kin)+E(poten)=      1337.919 E(kin)=      1238.160 temperature=   1803.387 |
|   E(poten)=    99.7596887       grad=    14.2969993      ANGL=    72.7978229 |
|       BOND=     6.5468287       CDIH=   117.7967568      HBDA=     2.4910068 |
|       IMPR=   240.2313968        VDW=     0.0000000   eefxpot=  -667.3613447 |
|      hbond=     2.3566654        noe=   175.2880799       tDB=   149.6124762 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     55 ---- time=   0.40798 ---- delta_t= 0.0082431 --*
| E(kin)+E(poten)=      1305.475 E(kin)=      1264.021 temperature=   1841.054 |
|   E(poten)=    41.4540927       grad=    13.5364945      ANGL=    73.4533017 |
|       BOND=     2.9835266       CDIH=    94.9311347      HBDA=     2.5422054 |
|       IMPR=   209.8670171        VDW=     0.0000000   eefxpot=  -706.8391455 |
|      hbond=     2.9034223        noe=   212.2744273       tDB=   149.3382031 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0082431 --*
| E(kin)+E(poten)=      1307.419 E(kin)=      1264.021 temperature=   1841.054 |
|   E(poten)=    43.3983874       grad=    13.5924982      ANGL=    73.6958051 |
|       BOND=     2.9835266       CDIH=    94.9311347      HBDA=     2.5422054 |
|       IMPR=   211.6125011        VDW=     0.0000000   eefxpot=  -712.7179939 |
|      hbond=     2.9034223        noe=   214.3523348       tDB=   153.0954513 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     55 ---- time=   0.40593 ---- delta_t= 0.0072895 --*
| E(kin)+E(poten)=      1251.457 E(kin)=      1267.349 temperature=   1845.902 |
|   E(poten)=   -15.8919165       grad=    12.7884063      ANGL=    68.4780817 |
|       BOND=     4.4564697       CDIH=    75.9278393      HBDA=     0.5558470 |
|       IMPR=   179.0042321        VDW=     0.0000000   eefxpot=  -709.6192244 |
|      hbond=     0.0000000        noe=   210.9304579       tDB=   154.3743803 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072895 --*
| E(kin)+E(poten)=      1253.219 E(kin)=      1267.349 temperature=   1845.902 |
|   E(poten)=   -14.1301428       grad=    12.8401665      ANGL=    68.7041617 |
|       BOND=     4.4564697       CDIH=    75.9278393      HBDA=     0.5558470 |
|       IMPR=   180.4929762        VDW=     0.0000000   eefxpot=  -715.5209924 |
|      hbond=     0.0000000        noe=   212.9952114       tDB=   158.2583443 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40194 ---- delta_t=  0.006822 --*
| E(kin)+E(poten)=      1291.888 E(kin)=      1234.216 temperature=   1797.643 |
|   E(poten)=    57.6723441       grad=    12.8395430      ANGL=    76.4654520 |
|       BOND=     4.6125855       CDIH=    77.3325599      HBDA=     0.6199484 |
|       IMPR=   240.7785751        VDW=     0.0000000   eefxpot=  -657.6017696 |
|      hbond=     8.4515956        noe=   147.9705597       tDB=   159.0428375 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006822 --*
| E(kin)+E(poten)=      1294.124 E(kin)=      1234.216 temperature=   1797.643 |
|   E(poten)=    59.9078041       grad=    12.8994204      ANGL=    76.7179018 |
|       BOND=     4.6125855       CDIH=    77.3325599      HBDA=     0.6199484 |
|       IMPR=   242.7811936        VDW=     0.0000000   eefxpot=  -663.0712158 |
|      hbond=     8.4515956        noe=   149.4189952       tDB=   163.0442398 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4062 ---- delta_t= 0.0073718 --*
| E(kin)+E(poten)=      1202.183 E(kin)=      1250.243 temperature=   1820.986 |
|   E(poten)=   -48.0593128       grad=    12.5702438      ANGL=    75.6277570 |
|       BOND=     2.3816881       CDIH=    41.0714841      HBDA=     0.1961326 |
|       IMPR=   245.6580434        VDW=     0.0000000   eefxpot=  -733.1599290 |
|      hbond=     2.8527312        noe=   156.4816860       tDB=   160.8310938 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073718 --*
| E(kin)+E(poten)=      1203.957 E(kin)=      1250.243 temperature=   1820.986 |
|   E(poten)=   -46.2860806       grad=    12.6378507      ANGL=    75.8774381 |
|       BOND=     2.3816881       CDIH=    41.0714841      HBDA=     0.1961326 |
|       IMPR=   247.7012151        VDW=     0.0000000   eefxpot=  -739.2577208 |
|      hbond=     2.8527312        noe=   158.0134584       tDB=   164.8774927 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40165 ---- delta_t= 0.0073778 --*
| E(kin)+E(poten)=      1177.444 E(kin)=      1219.045 temperature=   1775.547 |
|   E(poten)=   -41.6013917       grad=    13.2437717      ANGL=    67.6727440 |
|       BOND=    12.2858591       CDIH=    80.7692727      HBDA=     0.2743657 |
|       IMPR=   195.4738450        VDW=     0.0000000   eefxpot=  -725.0189716 |
|      hbond=     3.8500126        noe=   158.0697890       tDB=   165.0216919 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073778 --*
| E(kin)+E(poten)=      1178.962 E(kin)=      1219.045 temperature=   1775.547 |
|   E(poten)=   -40.0831086       grad=    13.2996465      ANGL=    67.8961569 |
|       BOND=    12.2858591       CDIH=    80.7692727      HBDA=     0.2743657 |
|       IMPR=   197.0996181        VDW=     0.0000000   eefxpot=  -731.0490179 |
|      hbond=     3.8500126        noe=   159.6171089       tDB=   169.1735154 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40534 ---- delta_t= 0.0067124 --*
| E(kin)+E(poten)=      1210.156 E(kin)=      1217.796 temperature=   1773.727 |
|   E(poten)=    -7.6399753       grad=    12.6231431      ANGL=    69.8146350 |
|       BOND=     4.6667444       CDIH=    69.2365346      HBDA=     0.9649575 |
|       IMPR=   199.0898489        VDW=     0.0000000   eefxpot=  -707.6002639 |
|      hbond=     4.4695299        noe=   180.3650827       tDB=   171.3529556 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067124 --*
| E(kin)+E(poten)=      1212.234 E(kin)=      1217.796 temperature=   1773.727 |
|   E(poten)=    -5.5621335       grad=    12.6791542      ANGL=    70.0451333 |
|       BOND=     4.6667444       CDIH=    69.2365346      HBDA=     0.9649575 |
|       IMPR=   200.7457002        VDW=     0.0000000   eefxpot=  -713.4854500 |
|      hbond=     4.4695299        noe=   182.1306236       tDB=   175.6640929 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40108 ---- delta_t= 0.0071295 --*
| E(kin)+E(poten)=      1152.174 E(kin)=      1183.990 temperature=   1724.489 |
|   E(poten)=   -31.8160220       grad=    13.1764271      ANGL=    89.3070617 |
|       BOND=     8.4753024       CDIH=    58.1186797      HBDA=     3.1557180 |
|       IMPR=   229.4240303        VDW=     0.0000000   eefxpot=  -771.2293971 |
|      hbond=     2.0323209        noe=   175.3345725       tDB=   173.5656896 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071295 --*
| E(kin)+E(poten)=      1154.046 E(kin)=      1183.990 temperature=   1724.489 |
|   E(poten)=   -29.9441927       grad=    13.2379134      ANGL=    89.6019025 |
|       BOND=     8.4753024       CDIH=    58.1186797      HBDA=     3.1557180 |
|       IMPR=   231.3321203        VDW=     0.0000000   eefxpot=  -777.6436125 |
|      hbond=     2.0323209        noe=   177.0508890       tDB=   177.9324869 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40107 ---- delta_t= 0.0055703 --*
| E(kin)+E(poten)=      1183.692 E(kin)=      1219.255 temperature=   1775.853 |
|   E(poten)=   -35.5638148       grad=    11.3447859      ANGL=    43.6228844 |
|       BOND=     5.0383178       CDIH=    70.8668445      HBDA=     0.2311267 |
|       IMPR=   230.3181163        VDW=     0.0000000   eefxpot=  -747.3789546 |
|      hbond=     0.0390414        noe=   184.1597557       tDB=   177.5390529 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055703 --*
| E(kin)+E(poten)=      1185.805 E(kin)=      1219.255 temperature=   1775.853 |
|   E(poten)=   -33.4507435       grad=    11.4042333      ANGL=    43.7669011 |
|       BOND=     5.0383178       CDIH=    70.8668445      HBDA=     0.2311267 |
|       IMPR=   232.2336742        VDW=     0.0000000   eefxpot=  -753.5949123 |
|      hbond=     0.0390414        noe=   185.9624488       tDB=   182.0058143 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40606 ---- delta_t= 0.0073146 --*
| E(kin)+E(poten)=      1275.018 E(kin)=      1182.367 temperature=   1722.125 |
|   E(poten)=    92.6510038       grad=    13.5274915      ANGL=    56.4882296 |
|       BOND=     2.7951886       CDIH=   105.9367971      HBDA=     6.8689260 |
|       IMPR=   285.1275657        VDW=     0.0000000   eefxpot=  -759.2583465 |
|      hbond=     1.4357705        noe=   211.4451640       tDB=   181.8117087 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073146 --*
| E(kin)+E(poten)=      1277.905 E(kin)=      1182.367 temperature=   1722.125 |
|   E(poten)=    95.5381243       grad=    13.5920386      ANGL=    56.6747254 |
|       BOND=     2.7951886       CDIH=   105.9367971      HBDA=     6.8689260 |
|       IMPR=   287.4990274        VDW=     0.0000000   eefxpot=  -765.5732465 |
|      hbond=     1.4357705        noe=   213.5149784       tDB=   186.3859574 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40579 ---- delta_t= 0.0081466 --*
| E(kin)+E(poten)=      1155.859 E(kin)=      1163.441 temperature=   1694.559 |
|   E(poten)=    -7.5815523       grad=    13.0224865      ANGL=    73.0350278 |
|       BOND=    15.5396046       CDIH=    65.2076049      HBDA=     0.6214354 |
|       IMPR=   221.9073623        VDW=     0.0000000   eefxpot=  -765.2263539 |
|      hbond=     0.8052085        noe=   193.1712397       tDB=   187.3573186 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0081466 --*
| E(kin)+E(poten)=      1158.186 E(kin)=      1163.441 temperature=   1694.559 |
|   E(poten)=    -5.2545855       grad=    13.0797227      ANGL=    73.2761457 |
|       BOND=    15.5396046       CDIH=    65.2076049      HBDA=     0.6214354 |
|       IMPR=   223.7529917        VDW=     0.0000000   eefxpot=  -771.5908310 |
|      hbond=     0.8052085        noe=   195.0621426       tDB=   192.0711121 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40111 ---- delta_t= 0.0066262 --*
| E(kin)+E(poten)=      1183.538 E(kin)=      1160.066 temperature=   1689.643 |
|   E(poten)=    23.4721420       grad=    13.6758062      ANGL=    72.9983310 |
|       BOND=     4.4882882       CDIH=    81.2333366      HBDA=     0.1575193 |
|       IMPR=   243.5170546        VDW=     0.0000000   eefxpot=  -785.3211122 |
|      hbond=     3.4306424        noe=   210.4895242       tDB=   192.4785581 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066262 --*
| E(kin)+E(poten)=      1186.176 E(kin)=      1160.066 temperature=   1689.643 |
|   E(poten)=    26.1099671       grad=    13.7399312      ANGL=    73.2393295 |
|       BOND=     4.4882882       CDIH=    81.2333366      HBDA=     0.1575193 |
|       IMPR=   245.5424057        VDW=     0.0000000   eefxpot=  -791.8526917 |
|      hbond=     3.4306424        noe=   212.5499589       tDB=   197.3211783 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40272 ---- delta_t= 0.0071916 --*
| E(kin)+E(poten)=      1095.262 E(kin)=      1162.671 temperature=   1693.437 |
|   E(poten)=   -67.4091866       grad=    13.3309950      ANGL=    87.8410285 |
|       BOND=     5.1000200       CDIH=    52.4128133      HBDA=     2.1767267 |
|       IMPR=   195.5034215        VDW=     0.0000000   eefxpot=  -802.3217725 |
|      hbond=     3.9234700        noe=   190.1066033       tDB=   197.8485025 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071916 --*
| E(kin)+E(poten)=      1097.343 E(kin)=      1162.671 temperature=   1693.437 |
|   E(poten)=   -65.3274888       grad=    13.3937352      ANGL=    88.1310280 |
|       BOND=     5.1000200       CDIH=    52.4128133      HBDA=     2.1767267 |
|       IMPR=   197.1294395        VDW=     0.0000000   eefxpot=  -808.9947488 |
|      hbond=     3.9234700        noe=   191.9675080       tDB=   202.8262544 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40254 ---- delta_t= 0.0063732 --*
| E(kin)+E(poten)=      1075.463 E(kin)=      1138.722 temperature=   1658.555 |
|   E(poten)=   -63.2589107       grad=    13.0404168      ANGL=    75.9598776 |
|       BOND=    14.0977083       CDIH=    62.9370425      HBDA=     0.0461163 |
|       IMPR=   192.0671864        VDW=     0.0000000   eefxpot=  -771.7083857 |
|      hbond=     0.5813925        noe=   164.0622155       tDB=   198.6979360 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063732 --*
| E(kin)+E(poten)=      1077.498 E(kin)=      1138.722 temperature=   1658.555 |
|   E(poten)=   -61.2239901       grad=    13.0975635      ANGL=    76.2106606 |
|       BOND=    14.0977083       CDIH=    62.9370425      HBDA=     0.0461163 |
|       IMPR=   193.6646312        VDW=     0.0000000   eefxpot=  -778.1267727 |
|      hbond=     0.5813925        noe=   165.6682004       tDB=   203.6970309 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40571 ---- delta_t= 0.0072309 --*
| E(kin)+E(poten)=      1070.295 E(kin)=      1135.503 temperature=   1653.868 |
|   E(poten)=   -65.2086397       grad=    12.9641702      ANGL=    59.9869505 |
|       BOND=     6.4355792       CDIH=    78.4728123      HBDA=     0.0212931 |
|       IMPR=   198.6722386        VDW=     0.0000000   eefxpot=  -785.2441493 |
|      hbond=     4.3613899        noe=   166.7230961       tDB=   205.3621498 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072309 --*
| E(kin)+E(poten)=      1072.413 E(kin)=      1135.503 temperature=   1653.868 |
|   E(poten)=   -63.0902327       grad=    13.0206165      ANGL=    60.1849935 |
|       BOND=     6.4355792       CDIH=    78.4728123      HBDA=     0.0212931 |
|       IMPR=   200.3245710        VDW=     0.0000000   eefxpot=  -791.7749274 |
|      hbond=     4.3613899        noe=   168.3551158       tDB=   210.5289398 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40368 ---- delta_t= 0.0072155 --*
| E(kin)+E(poten)=      1082.268 E(kin)=      1106.573 temperature=   1611.731 |
|   E(poten)=   -24.3052107       grad=    14.3121821      ANGL=    92.7486289 |
|       BOND=     3.4010404       CDIH=    88.2672223      HBDA=     2.8991977 |
|       IMPR=   211.5225374        VDW=     0.0000000   eefxpot=  -781.0788196 |
|      hbond=     0.5182766        noe=   146.5722929       tDB=   210.8444128 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072155 --*
| E(kin)+E(poten)=      1084.577 E(kin)=      1106.573 temperature=   1611.731 |
|   E(poten)=   -21.9966878       grad=    14.3744977      ANGL=    93.0548356 |
|       BOND=     3.4010404       CDIH=    88.2672223      HBDA=     2.8991977 |
|       IMPR=   213.2818235        VDW=     0.0000000   eefxpot=  -787.5752485 |
|      hbond=     0.5182766        noe=   148.0070538       tDB=   216.1491108 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=    0.4003 ---- delta_t= 0.0067413 --*
| E(kin)+E(poten)=      1095.817 E(kin)=      1099.958 temperature=   1602.095 |
|   E(poten)=    -4.1403820       grad=    14.4071921      ANGL=   101.5023826 |
|       BOND=     1.5369925       CDIH=    66.0300411      HBDA=     5.2348281 |
|       IMPR=   239.8641982        VDW=     0.0000000   eefxpot=  -833.2291663 |
|      hbond=     4.1000208        noe=   194.9329068       tDB=   215.8874142 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067413 --*
| E(kin)+E(poten)=      1098.557 E(kin)=      1099.958 temperature=   1602.095 |
|   E(poten)=    -1.4005910       grad=    14.4732231      ANGL=   101.8374895 |
|       BOND=     1.5369925       CDIH=    66.0300411      HBDA=     5.2348281 |
|       IMPR=   241.8591611        VDW=     0.0000000   eefxpot=  -840.1591763 |
|      hbond=     4.1000208        noe=   196.8410530       tDB=   221.3189992 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40562 ---- delta_t= 0.0063451 --*
| E(kin)+E(poten)=      1016.434 E(kin)=      1115.617 temperature=   1624.903 |
|   E(poten)=   -99.1826105       grad=    12.9276415      ANGL=    61.1098715 |
|       BOND=    12.7547707       CDIH=    53.9354556      HBDA=     6.3298102 |
|       IMPR=   189.8528039        VDW=     0.0000000   eefxpot=  -836.5603008 |
|      hbond=     6.4575880        noe=   185.7124348       tDB=   221.2249554 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063451 --*
| E(kin)+E(poten)=      1018.641 E(kin)=      1115.617 temperature=   1624.903 |
|   E(poten)=   -96.9758641       grad=    12.9885992      ANGL=    61.3116215 |
|       BOND=    12.7547707       CDIH=    53.9354556      HBDA=     6.3298102 |
|       IMPR=   191.4318395        VDW=     0.0000000   eefxpot=  -843.5181042 |
|      hbond=     6.4575880        noe=   187.5303426       tDB=   226.7908120 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=    0.4059 ---- delta_t=  0.007261 --*
| E(kin)+E(poten)=       956.577 E(kin)=      1076.315 temperature=   1567.659 |
|   E(poten)=  -119.7375050       grad=    13.0196205      ANGL=    83.3589229 |
|       BOND=     2.5366156       CDIH=    71.7453261      HBDA=     0.0888909 |
|       IMPR=   194.6417304        VDW=     0.0000000   eefxpot=  -849.5341057 |
|      hbond=     2.7141410        noe=   149.0051315       tDB=   225.7058424 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007261 --*
| E(kin)+E(poten)=       958.543 E(kin)=      1076.315 temperature=   1567.659 |
|   E(poten)=  -117.7718525       grad=    13.0816534      ANGL=    83.6341204 |
|       BOND=     2.5366156       CDIH=    71.7453261      HBDA=     0.0888909 |
|       IMPR=   196.2605618        VDW=     0.0000000   eefxpot=  -856.5996642 |
|      hbond=     2.7141410        noe=   150.4637146       tDB=   231.3844412 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40285 ---- delta_t= 0.0057859 --*
| E(kin)+E(poten)=       969.341 E(kin)=      1120.318 temperature=   1631.750 |
|   E(poten)=  -150.9768239       grad=    11.7043591      ANGL=    60.1556951 |
|       BOND=     1.9142002       CDIH=    51.8402621      HBDA=     0.0000000 |
|       IMPR=   172.8778772        VDW=     0.0000000   eefxpot=  -838.3855951 |
|      hbond=     2.5349205        noe=   168.1651313       tDB=   229.9206847 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057859 --*
| E(kin)+E(poten)=       971.435 E(kin)=      1120.318 temperature=   1631.750 |
|   E(poten)=  -148.8825117       grad=    11.7623572      ANGL=    60.3543023 |
|       BOND=     1.9142002       CDIH=    51.8402621      HBDA=     0.0000000 |
|       IMPR=   174.3157187        VDW=     0.0000000   eefxpot=  -845.3585268 |
|      hbond=     2.5349205        noe=   169.8112630       tDB=   235.7053483 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40382 ---- delta_t= 0.0057254 --*
| E(kin)+E(poten)=       933.930 E(kin)=      1065.249 temperature=   1551.542 |
|   E(poten)=  -131.3194648       grad=    13.1007908      ANGL=    81.9149025 |
|       BOND=    10.3420832       CDIH=    47.0722100      HBDA=     5.2193551 |
|       IMPR=   156.5717205        VDW=     0.0000000   eefxpot=  -795.0929574 |
|      hbond=     4.9188835        noe=   122.5349467       tDB=   235.1993911 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057254 --*
| E(kin)+E(poten)=       936.007 E(kin)=      1065.249 temperature=   1551.542 |
|   E(poten)=  -129.2426499       grad=    13.1593273      ANGL=    82.1853370 |
|       BOND=    10.3420832       CDIH=    47.0722100      HBDA=     5.2193551 |
|       IMPR=   157.8739151        VDW=     0.0000000   eefxpot=  -801.7056823 |
|      hbond=     4.9188835        noe=   123.7344086       tDB=   241.1168399 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40241 ---- delta_t= 0.0060994 --*
| E(kin)+E(poten)=       976.563 E(kin)=      1068.392 temperature=   1556.120 |
|   E(poten)=   -91.8294264       grad=    13.5851719      ANGL=    82.6569795 |
|       BOND=     5.4516172       CDIH=    62.4537209      HBDA=     2.5635988 |
|       IMPR=   203.5328323        VDW=     0.0000000   eefxpot=  -829.9042887 |
|      hbond=     2.0527135        noe=   136.3244043       tDB=   243.0389956 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060994 --*
| E(kin)+E(poten)=       979.075 E(kin)=      1068.392 temperature=   1556.120 |
|   E(poten)=   -89.3171025       grad=    13.6513101      ANGL=    82.9298616 |
|       BOND=     5.4516172       CDIH=    62.4537209      HBDA=     2.5635988 |
|       IMPR=   205.2256764        VDW=     0.0000000   eefxpot=  -836.8068537 |
|      hbond=     2.0527135        noe=   137.6588528       tDB=   249.1537100 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40463 ---- delta_t= 0.0068148 --*
| E(kin)+E(poten)=       916.850 E(kin)=      1051.606 temperature=   1531.671 |
|   E(poten)=  -134.7565707       grad=    13.6664020      ANGL=    90.4798420 |
|       BOND=     5.0452435       CDIH=    50.9413742      HBDA=     0.0666251 |
|       IMPR=   214.5220673        VDW=     0.0000000   eefxpot=  -908.1591512 |
|      hbond=     3.4713181        noe=   159.0420866       tDB=   249.8340238 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068148 --*
| E(kin)+E(poten)=       919.222 E(kin)=      1051.606 temperature=   1531.671 |
|   E(poten)=  -132.3844103       grad=    13.7335636      ANGL=    90.7785581 |
|       BOND=     5.0452435       CDIH=    50.9413742      HBDA=     0.0666251 |
|       IMPR=   216.3062708        VDW=     0.0000000   eefxpot=  -915.7124102 |
|      hbond=     3.4713181        noe=   160.5989309       tDB=   256.1196792 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40504 ---- delta_t= 0.0067434 --*
| E(kin)+E(poten)=       957.120 E(kin)=      1049.154 temperature=   1528.099 |
|   E(poten)=   -92.0341510       grad=    14.1298940      ANGL=    72.9204265 |
|       BOND=     9.6926405       CDIH=    77.0991619      HBDA=     1.6710842 |
|       IMPR=   193.6991387        VDW=     0.0000000   eefxpot=  -895.7123016 |
|      hbond=     5.0295361        noe=   188.2248702       tDB=   255.3412924 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067434 --*
| E(kin)+E(poten)=       959.789 E(kin)=      1049.154 temperature=   1528.099 |
|   E(poten)=   -89.3653056       grad=    14.1896338      ANGL=    73.1611744 |
|       BOND=     9.6926405       CDIH=    77.0991619      HBDA=     1.6710842 |
|       IMPR=   195.3101159        VDW=     0.0000000   eefxpot=  -903.1618551 |
|      hbond=     5.0295361        noe=   190.0673521       tDB=   261.7654843 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40245 ---- delta_t= 0.0060854 --*
| E(kin)+E(poten)=       883.954 E(kin)=      1052.648 temperature=   1533.188 |
|   E(poten)=  -168.6936471       grad=    12.1381604      ANGL=    68.1417402 |
|       BOND=     5.4404219       CDIH=    54.5136990      HBDA=     0.2178926 |
|       IMPR=   160.5339314        VDW=     0.0000000   eefxpot=  -910.1023424 |
|      hbond=     0.0384647        noe=   190.7429728       tDB=   261.7795726 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060854 --*
| E(kin)+E(poten)=       886.398 E(kin)=      1052.648 temperature=   1533.188 |
|   E(poten)=  -166.2497605       grad=    12.1929493      ANGL=    68.3667020 |
|       BOND=     5.4404219       CDIH=    54.5136990      HBDA=     0.2178926 |
|       IMPR=   161.8691287        VDW=     0.0000000   eefxpot=  -917.6718713 |
|      hbond=     0.0384647        noe=   192.6101268       tDB=   268.3656751 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=    0.4004 ---- delta_t= 0.0058313 --*
| E(kin)+E(poten)=       886.453 E(kin)=      1060.976 temperature=   1545.319 |
|   E(poten)=  -174.5238650       grad=    11.4394568      ANGL=    42.5249307 |
|       BOND=     2.4635983       CDIH=    63.7348138      HBDA=     3.0153059 |
|       IMPR=   178.8677842        VDW=     0.0000000   eefxpot=  -942.1404365 |
|      hbond=     0.9814580        noe=   208.4811264       tDB=   267.5475543 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058313 --*
| E(kin)+E(poten)=       889.017 E(kin)=      1060.976 temperature=   1545.319 |
|   E(poten)=  -171.9593045       grad=    11.4979196      ANGL=    42.6653270 |
|       BOND=     2.4635983       CDIH=    63.7348138      HBDA=     3.0153059 |
|       IMPR=   180.3554237        VDW=     0.0000000   eefxpot=  -949.9761981 |
|      hbond=     0.9814580        noe=   210.5218833       tDB=   274.2790837 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40252 ---- delta_t= 0.0056957 --*
| E(kin)+E(poten)=       874.158 E(kin)=      1063.712 temperature=   1549.303 |
|   E(poten)=  -189.5540974       grad=    11.7015081      ANGL=    46.6804484 |
|       BOND=     5.4440883       CDIH=    60.6104263      HBDA=     0.3470940 |
|       IMPR=   190.3394264        VDW=     0.0000000   eefxpot=  -926.1820888 |
|      hbond=     0.0507728        noe=   157.3778159       tDB=   275.7779193 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056957 --*
| E(kin)+E(poten)=       876.671 E(kin)=      1063.712 temperature=   1549.303 |
|   E(poten)=  -187.0410720       grad=    11.7612715      ANGL=    46.8345615 |
|       BOND=     5.4440883       CDIH=    60.6104263      HBDA=     0.3470940 |
|       IMPR=   191.9224742        VDW=     0.0000000   eefxpot=  -933.8851199 |
|      hbond=     0.0507728        noe=   158.9183533       tDB=   282.7162775 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40065 ---- delta_t= 0.0060122 --*
| E(kin)+E(poten)=       838.016 E(kin)=      1053.253 temperature=   1534.070 |
|   E(poten)=  -215.2373569       grad=    11.9327004      ANGL=    65.5820290 |
|       BOND=     8.3814629       CDIH=    42.2508422      HBDA=     3.2895318 |
|       IMPR=   180.3706683        VDW=     0.0000000   eefxpot=  -950.4454763 |
|      hbond=     1.4391909        noe=   154.5102369       tDB=   279.3841574 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060122 --*
| E(kin)+E(poten)=       840.369 E(kin)=      1053.253 temperature=   1534.070 |
|   E(poten)=  -212.8841649       grad=    11.9935424      ANGL=    65.7985386 |
|       BOND=     8.3814629       CDIH=    42.2508422      HBDA=     3.2895318 |
|       IMPR=   181.8708469        VDW=     0.0000000   eefxpot=  -958.3505199 |
|      hbond=     1.4391909        noe=   156.0227063       tDB=   286.4132354 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40522 ---- delta_t=  0.005688 --*
| E(kin)+E(poten)=       839.203 E(kin)=       980.012 temperature=   1427.393 |
|   E(poten)=  -140.8086520       grad=    13.7066852      ANGL=    93.6025652 |
|       BOND=     4.5015343       CDIH=    58.2307625      HBDA=     0.3988521 |
|       IMPR=   172.8131097        VDW=     0.0000000   eefxpot=  -943.5195384 |
|      hbond=     1.4171970        noe=   183.5250952       tDB=   288.2217704 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005688 --*
| E(kin)+E(poten)=       842.150 E(kin)=       980.012 temperature=   1427.393 |
|   E(poten)=  -137.8616480       grad=    13.7694746      ANGL=    93.9115961 |
|       BOND=     4.5015343       CDIH=    58.2307625      HBDA=     0.3988521 |
|       IMPR=   174.2504164        VDW=     0.0000000   eefxpot=  -951.3669000 |
|      hbond=     1.4171970        noe=   185.3215908       tDB=   295.4733029 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40316 ---- delta_t= 0.0069651 --*
| E(kin)+E(poten)=       786.388 E(kin)=      1031.491 temperature=   1502.373 |
|   E(poten)=  -245.1024502       grad=    10.7032582      ANGL=    42.8474251 |
|       BOND=     4.4015962       CDIH=    49.3336833      HBDA=     4.2816439 |
|       IMPR=   166.1495327        VDW=     0.0000000   eefxpot=  -972.6661421 |
|      hbond=     7.3276934        noe=   156.7258536       tDB=   296.4962638 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069651 --*
| E(kin)+E(poten)=       788.816 E(kin)=      1031.491 temperature=   1502.373 |
|   E(poten)=  -242.6750699       grad=    10.7614256      ANGL=    42.9888860 |
|       BOND=     4.4015962       CDIH=    49.3336833      HBDA=     4.2816439 |
|       IMPR=   167.5313972        VDW=     0.0000000   eefxpot=  -980.7557996 |
|      hbond=     7.3276934        noe=   158.2600061       tDB=   303.9558238 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4015 ---- delta_t= 0.0065116 --*
| E(kin)+E(poten)=       842.065 E(kin)=      1017.003 temperature=   1481.271 |
|   E(poten)=  -174.9376830       grad=    12.0865456      ANGL=    47.2123011 |
|       BOND=     9.3524639       CDIH=    57.4398313      HBDA=     1.9256317 |
|       IMPR=   202.5337779        VDW=     0.0000000   eefxpot=  -983.8872689 |
|      hbond=     0.9060112        noe=   190.2524516       tDB=   299.3271171 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065116 --*
| E(kin)+E(poten)=       845.116 E(kin)=      1017.003 temperature=   1481.271 |
|   E(poten)=  -171.8872602       grad=    12.1498084      ANGL=    47.3681701 |
|       BOND=     9.3524639       CDIH=    57.4398313      HBDA=     1.9256317 |
|       IMPR=   204.2182684        VDW=     0.0000000   eefxpot=  -992.0703425 |
|      hbond=     0.9060112        noe=   192.1147956       tDB=   306.8579100 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40165 ---- delta_t= 0.0064295 --*
| E(kin)+E(poten)=       876.782 E(kin)=       999.846 temperature=   1456.281 |
|   E(poten)=  -123.0630325       grad=    14.3712151      ANGL=    81.2330813 |
|       BOND=     4.3340711       CDIH=    80.9423848      HBDA=     2.3679683 |
|       IMPR=   219.4239190        VDW=     0.0000000   eefxpot= -1000.5658550 |
|      hbond=     4.7566531        noe=   169.1387934       tDB=   315.3059515 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064295 --*
| E(kin)+E(poten)=       880.142 E(kin)=       999.846 temperature=   1456.281 |
|   E(poten)=  -119.7031739       grad=    14.4400640      ANGL=    81.5012610 |
|       BOND=     4.3340711       CDIH=    80.9423848      HBDA=     2.3679683 |
|       IMPR=   221.2488946        VDW=     0.0000000   eefxpot= -1008.8876834 |
|      hbond=     4.7566531        noe=   170.7944649       tDB=   323.2388118 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40329 ---- delta_t=  0.007179 --*
| E(kin)+E(poten)=       788.482 E(kin)=       980.253 temperature=   1427.744 |
|   E(poten)=  -191.7706893       grad=    13.0052766      ANGL=    58.2279379 |
|       BOND=    12.0627935       CDIH=    68.5541453      HBDA=     1.7207752 |
|       IMPR=   196.4775928        VDW=     0.0000000   eefxpot=  -981.7911211 |
|      hbond=     3.1800645        noe=   129.1655243       tDB=   320.6315982 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007179 --*
| E(kin)+E(poten)=       791.474 E(kin)=       980.253 temperature=   1427.744 |
|   E(poten)=  -188.7788139       grad=    13.0641299      ANGL=    58.4201791 |
|       BOND=    12.0627935       CDIH=    68.5541453      HBDA=     1.7207752 |
|       IMPR=   198.1117172        VDW=     0.0000000   eefxpot=  -989.9567788 |
|      hbond=     3.1800645        noe=   130.4298667       tDB=   328.6984235 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40377 ---- delta_t= 0.0073704 --*
| E(kin)+E(poten)=       740.575 E(kin)=       999.664 temperature=   1456.018 |
|   E(poten)=  -259.0891513       grad=    11.2534849      ANGL=    48.4503056 |
|       BOND=     1.8056748       CDIH=    76.7629313      HBDA=     0.9819223 |
|       IMPR=   155.2353043        VDW=     0.0000000   eefxpot= -1007.9469214 |
|      hbond=     9.3063013        noe=   132.9120290       tDB=   323.4033016 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073704 --*
| E(kin)+E(poten)=       743.081 E(kin)=       999.664 temperature=   1456.018 |
|   E(poten)=  -256.5832383       grad=    11.3076698      ANGL=    48.6102578 |
|       BOND=     1.8056748       CDIH=    76.7629313      HBDA=     0.9819223 |
|       IMPR=   156.5264001        VDW=     0.0000000   eefxpot= -1016.3300400 |
|      hbond=     9.3063013        noe=   134.2131483       tDB=   331.5401659 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40208 ---- delta_t= 0.0073789 --*
| E(kin)+E(poten)=       764.377 E(kin)=       967.420 temperature=   1409.054 |
|   E(poten)=  -203.0435201       grad=    12.7621363      ANGL=    79.3077873 |
|       BOND=     1.4833350       CDIH=    60.3831555      HBDA=     0.9033655 |
|       IMPR=   174.9222603        VDW=     0.0000000   eefxpot= -1006.2876215 |
|      hbond=     2.2408573        noe=   151.6367471       tDB=   332.3665935 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073789 --*
| E(kin)+E(poten)=       767.571 E(kin)=       967.420 temperature=   1409.054 |
|   E(poten)=  -199.8498358       grad=    12.8252802      ANGL=    79.5696189 |
|       BOND=     1.4833350       CDIH=    60.3831555      HBDA=     0.9033655 |
|       IMPR=   176.3771121        VDW=     0.0000000   eefxpot= -1014.6570499 |
|      hbond=     2.2408573        noe=   153.1210850       tDB=   340.7286848 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40168 ---- delta_t= 0.0063794 --*
| E(kin)+E(poten)=       756.383 E(kin)=       953.993 temperature=   1389.496 |
|   E(poten)=  -197.6097167       grad=    14.2641018      ANGL=   102.0422045 |
|       BOND=     4.8377689       CDIH=    43.1037992      HBDA=     2.9601747 |
|       IMPR=   178.8018584        VDW=     0.0000000   eefxpot=  -998.7752897 |
|      hbond=     0.3815177        noe=   128.3353106       tDB=   340.7029391 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063794 --*
| E(kin)+E(poten)=       759.728 E(kin)=       953.993 temperature=   1389.496 |
|   E(poten)=  -194.2646655       grad=    14.3335979      ANGL=   102.3790988 |
|       BOND=     4.8377689       CDIH=    43.1037992      HBDA=     2.9601747 |
|       IMPR=   180.2889396        VDW=     0.0000000   eefxpot= -1007.0820269 |
|      hbond=     0.3815177        noe=   129.5914941       tDB=   349.2745684 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40496 ---- delta_t= 0.0059339 --*
| E(kin)+E(poten)=       710.836 E(kin)=       945.335 temperature=   1376.886 |
|   E(poten)=  -234.4986178       grad=    13.4211754      ANGL=    80.8194077 |
|       BOND=     1.9449043       CDIH=    51.9873229      HBDA=     1.7092381 |
|       IMPR=   193.2552143        VDW=     0.0000000   eefxpot= -1053.0332650 |
|      hbond=     1.5151069        noe=   138.2001786       tDB=   349.1032744 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059339 --*
| E(kin)+E(poten)=       714.088 E(kin)=       945.335 temperature=   1376.886 |
|   E(poten)=  -231.2466211       grad=    13.4885931      ANGL=    81.0862246 |
|       BOND=     1.9449043       CDIH=    51.9873229      HBDA=     1.7092381 |
|       IMPR=   194.8625447        VDW=     0.0000000   eefxpot= -1061.7914885 |
|      hbond=     1.5151069        noe=   139.5529968       tDB=   357.8865292 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40353 ---- delta_t=  0.006637 --*
| E(kin)+E(poten)=       729.412 E(kin)=       912.078 temperature=   1328.448 |
|   E(poten)=  -182.6664337       grad=    14.0791080      ANGL=    84.6672690 |
|       BOND=     1.3607085       CDIH=    78.5300874      HBDA=     1.8426407 |
|       IMPR=   218.0481665        VDW=     0.0000000   eefxpot= -1080.9496035 |
|      hbond=     7.0237863        noe=   151.0824118       tDB=   355.7280996 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006637 --*
| E(kin)+E(poten)=       732.944 E(kin)=       912.078 temperature=   1328.448 |
|   E(poten)=  -179.1346680       grad=    14.1478663      ANGL=    84.9467881 |
|       BOND=     1.3607085       CDIH=    78.5300874      HBDA=     1.8426407 |
|       IMPR=   219.8616791        VDW=     0.0000000   eefxpot= -1089.9398911 |
|      hbond=     7.0237863        noe=   152.5614163       tDB=   364.6781168 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40378 ---- delta_t= 0.0059663 --*
| E(kin)+E(poten)=       708.633 E(kin)=       925.389 temperature=   1347.835 |
|   E(poten)=  -216.7566961       grad=    12.7486906      ANGL=    71.3619701 |
|       BOND=     5.3767310       CDIH=    57.7594366      HBDA=     3.6010447 |
|       IMPR=   178.6053011        VDW=     0.0000000   eefxpot= -1052.8972074 |
|      hbond=     0.8253381        noe=   150.4083070       tDB=   368.2023828 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059663 --*
| E(kin)+E(poten)=       712.333 E(kin)=       925.389 temperature=   1347.835 |
|   E(poten)=  -213.0568207       grad=    12.8128593      ANGL=    71.5975700 |
|       BOND=     5.3767310       CDIH=    57.7594366      HBDA=     3.6010447 |
|       IMPR=   180.0907758        VDW=     0.0000000   eefxpot= -1061.6542389 |
|      hbond=     0.8253381        noe=   151.8805133       tDB=   377.4660087 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40218 ---- delta_t=  0.006945 --*
| E(kin)+E(poten)=       708.731 E(kin)=       938.430 temperature=   1366.830 |
|   E(poten)=  -229.6995413       grad=    12.9263031      ANGL=    65.4040085 |
|       BOND=     5.2131284       CDIH=    55.1288513      HBDA=     0.4496100 |
|       IMPR=   192.4039809        VDW=     0.0000000   eefxpot= -1067.0598457 |
|      hbond=     3.7757776        noe=   139.3371500       tDB=   375.6477976 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006945 --*
| E(kin)+E(poten)=       712.487 E(kin)=       938.430 temperature=   1366.830 |
|   E(poten)=  -225.9431959       grad=    12.9928132      ANGL=    65.6199420 |
|       BOND=     5.2131284       CDIH=    55.1288513      HBDA=     0.4496100 |
|       IMPR=   194.0042142        VDW=     0.0000000   eefxpot= -1075.9346345 |
|      hbond=     3.7757776        noe=   140.7010752       tDB=   385.0988398 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40476 ---- delta_t= 0.0059606 --*
| E(kin)+E(poten)=       729.495 E(kin)=       925.117 temperature=   1347.439 |
|   E(poten)=  -195.6224469       grad=    14.1007010      ANGL=    90.2345117 |
|       BOND=     2.2881987       CDIH=    61.6250133      HBDA=     1.6125930 |
|       IMPR=   195.2813000        VDW=     0.0000000   eefxpot= -1083.7684517 |
|      hbond=     3.7483885        noe=   152.9795377       tDB=   380.3764618 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059606 --*
| E(kin)+E(poten)=       733.470 E(kin)=       925.117 temperature=   1347.439 |
|   E(poten)=  -191.6466615       grad=    14.1683778      ANGL=    90.5324129 |
|       BOND=     2.2881987       CDIH=    61.6250133      HBDA=     1.6125930 |
|       IMPR=   196.9054872        VDW=     0.0000000   eefxpot= -1092.7823351 |
|      hbond=     3.7483885        noe=   154.4770945       tDB=   389.9464854 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40551 ---- delta_t= 0.0068989 --*
| E(kin)+E(poten)=       651.057 E(kin)=       913.015 temperature=   1329.811 |
|   E(poten)=  -261.9577327       grad=    13.2086583      ANGL=    72.8368527 |
|       BOND=     2.3810399       CDIH=    73.0472854      HBDA=     2.4385016 |
|       IMPR=   158.5862219        VDW=     0.0000000   eefxpot= -1074.9591551 |
|      hbond=     0.5170143        noe=   110.0020996       tDB=   393.1924068 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068989 --*
| E(kin)+E(poten)=       654.645 E(kin)=       913.015 temperature=   1329.811 |
|   E(poten)=  -258.3696063       grad=    13.2698553      ANGL=    73.0773160 |
|       BOND=     2.3810399       CDIH=    73.0472854      HBDA=     2.4385016 |
|       IMPR=   159.9052137        VDW=     0.0000000   eefxpot= -1083.8997947 |
|      hbond=     0.5170143        noe=   111.0789012       tDB=   403.0849164 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40354 ---- delta_t= 0.0074821 --*
| E(kin)+E(poten)=       565.209 E(kin)=       925.014 temperature=   1347.288 |
|   E(poten)=  -359.8049803       grad=    11.8741416      ANGL=    51.4828805 |
|       BOND=     1.5440226       CDIH=    68.8102823      HBDA=     0.4393771 |
|       IMPR=   156.9170858        VDW=     0.0000000   eefxpot= -1126.4308949 |
|      hbond=     0.3685584        noe=    85.9352157       tDB=   401.1284924 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074821 --*
| E(kin)+E(poten)=       568.249 E(kin)=       925.014 temperature=   1347.288 |
|   E(poten)=  -356.7650537       grad=    11.9329837      ANGL=    51.6528504 |
|       BOND=     1.5440226       CDIH=    68.8102823      HBDA=     0.4393771 |
|       IMPR=   158.2221465        VDW=     0.0000000   eefxpot= -1135.7992868 |
|      hbond=     0.3685584        noe=    86.7763988       tDB=   411.2205971 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40205 ---- delta_t= 0.0058994 --*
| E(kin)+E(poten)=       590.984 E(kin)=       896.048 temperature=   1305.100 |
|   E(poten)=  -305.0647310       grad=    12.4569225      ANGL=    77.4093679 |
|       BOND=     1.8306771       CDIH=    72.5677501      HBDA=     0.5502201 |
|       IMPR=   157.2809570        VDW=     0.0000000   eefxpot= -1137.1137441 |
|      hbond=     1.4816271        noe=   115.1849494       tDB=   405.7434644 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058994 --*
| E(kin)+E(poten)=       594.426 E(kin)=       896.048 temperature=   1305.100 |
|   E(poten)=  -301.6229190       grad=    12.5159329      ANGL=    77.6649270 |
|       BOND=     1.8306771       CDIH=    72.5677501      HBDA=     0.5502201 |
|       IMPR=   158.5890907        VDW=     0.0000000   eefxpot= -1146.5713214 |
|      hbond=     1.4816271        noe=   116.3125086       tDB=   415.9516017 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40556 ---- delta_t= 0.0063412 --*
| E(kin)+E(poten)=       569.437 E(kin)=       879.849 temperature=   1281.505 |
|   E(poten)=  -310.4118741       grad=    11.8316744      ANGL=    51.7649492 |
|       BOND=     3.4723678       CDIH=    56.2225506      HBDA=     2.1285134 |
|       IMPR=   172.4213329        VDW=     0.0000000   eefxpot= -1143.0328507 |
|      hbond=     0.9981968        noe=   124.6764177       tDB=   420.9366483 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063412 --*
| E(kin)+E(poten)=       573.346 E(kin)=       879.849 temperature=   1281.505 |
|   E(poten)=  -306.5025871       grad=    11.8935329      ANGL=    51.9358540 |
|       BOND=     3.4723678       CDIH=    56.2225506      HBDA=     2.1285134 |
|       IMPR=   173.8553839        VDW=     0.0000000   eefxpot= -1152.5396062 |
|      hbond=     0.9981968        noe=   125.8968414       tDB=   431.5273111 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=     0.401 ---- delta_t= 0.0067312 --*
| E(kin)+E(poten)=       544.493 E(kin)=       884.160 temperature=   1287.784 |
|   E(poten)=  -339.6667529       grad=    12.5337404      ANGL=    59.2730963 |
|       BOND=     7.9181614       CDIH=    36.7179930      HBDA=     0.8253315 |
|       IMPR=   188.9943316        VDW=     0.0000000   eefxpot= -1187.0255394 |
|      hbond=     0.8254829        noe=   123.4595977       tDB=   429.3447921 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067312 --*
| E(kin)+E(poten)=       548.398 E(kin)=       884.160 temperature=   1287.784 |
|   E(poten)=  -335.7613214       grad=    12.5999669      ANGL=    59.4687803 |
|       BOND=     7.9181614       CDIH=    36.7179930      HBDA=     0.8253315 |
|       IMPR=   190.5661936        VDW=     0.0000000   eefxpot= -1196.8980068 |
|      hbond=     0.8254829        noe=   124.6680590       tDB=   440.1466836 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40169 ---- delta_t= 0.0064091 --*
| E(kin)+E(poten)=       528.256 E(kin)=       856.154 temperature=   1246.993 |
|   E(poten)=  -327.8978050       grad=    12.5274609      ANGL=    66.4659569 |
|       BOND=     4.2920189       CDIH=    56.0483637      HBDA=     5.1617991 |
|       IMPR=   153.1575311        VDW=     0.0000000   eefxpot= -1178.0434538 |
|      hbond=     0.8173952        noe=   117.8606809       tDB=   446.3419030 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064091 --*
| E(kin)+E(poten)=       532.335 E(kin)=       856.154 temperature=   1246.993 |
|   E(poten)=  -323.8190498       grad=    12.5873771      ANGL=    66.6853930 |
|       BOND=     4.2920189       CDIH=    56.0483637      HBDA=     5.1617991 |
|       IMPR=   154.4313688        VDW=     0.0000000   eefxpot= -1187.8414453 |
|      hbond=     0.8173952        noe=   119.0143885       tDB=   457.5716684 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=    0.4044 ---- delta_t= 0.0061709 --*
| E(kin)+E(poten)=       545.719 E(kin)=       872.807 temperature=   1271.248 |
|   E(poten)=  -327.0879644       grad=    12.5400878      ANGL=    70.7261639 |
|       BOND=     2.1658488       CDIH=    60.1031209      HBDA=     1.0139868 |
|       IMPR=   174.6962975        VDW=     0.0000000   eefxpot= -1215.4229390 |
|      hbond=     0.1401054        noe=   129.2991706       tDB=   450.1902808 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061709 --*
| E(kin)+E(poten)=       549.889 E(kin)=       872.807 temperature=   1271.248 |
|   E(poten)=  -322.9180737       grad=    12.6057750      ANGL=    70.9596586 |
|       BOND=     2.1658488       CDIH=    60.1031209      HBDA=     1.0139868 |
|       IMPR=   176.1492504        VDW=     0.0000000   eefxpot= -1225.5316376 |
|      hbond=     0.1401054        noe=   130.5648930       tDB=   461.5167001 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40395 ---- delta_t= 0.0070352 --*
| E(kin)+E(poten)=       556.514 E(kin)=       846.348 temperature=   1232.711 |
|   E(poten)=  -289.8335761       grad=    12.8994260      ANGL=    74.0380021 |
|       BOND=     1.4926304       CDIH=    55.0500959      HBDA=     1.6334140 |
|       IMPR=   154.7419875        VDW=     0.0000000   eefxpot= -1211.0827047 |
|      hbond=     6.7980514        noe=   165.0881464       tDB=   462.4068009 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070352 --*
| E(kin)+E(poten)=       561.223 E(kin)=       846.348 temperature=   1232.711 |
|   E(poten)=  -285.1249204       grad=    12.9649147      ANGL=    74.2824315 |
|       BOND=     1.4926304       CDIH=    55.0500959      HBDA=     1.6334140 |
|       IMPR=   156.0289731        VDW=     0.0000000   eefxpot= -1221.1552520 |
|      hbond=     6.7980514        noe=   166.7041164       tDB=   474.0406189 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40158 ---- delta_t= 0.0069416 --*
| E(kin)+E(poten)=       529.648 E(kin)=       865.395 temperature=   1260.453 |
|   E(poten)=  -335.7471285       grad=    12.6007830      ANGL=    50.2535659 |
|       BOND=     5.8720226       CDIH=    66.6732786      HBDA=     0.2761718 |
|       IMPR=   171.3754383        VDW=     0.0000000   eefxpot= -1231.9627910 |
|      hbond=     0.9189465        noe=   126.2270603       tDB=   474.6191784 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069416 --*
| E(kin)+E(poten)=       534.169 E(kin)=       865.395 temperature=   1260.453 |
|   E(poten)=  -331.2256467       grad=    12.6629534      ANGL=    50.4194790 |
|       BOND=     5.8720226       CDIH=    66.6732786      HBDA=     0.2761718 |
|       IMPR=   172.8008114        VDW=     0.0000000   eefxpot= -1242.2093388 |
|      hbond=     0.9189465        noe=   127.4626657       tDB=   486.5603164 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40595 ---- delta_t= 0.0064557 --*
| E(kin)+E(poten)=       517.290 E(kin)=       832.443 temperature=   1212.459 |
|   E(poten)=  -315.1529738       grad=    12.8251590      ANGL=    73.9414236 |
|       BOND=     2.5723537       CDIH=    45.3197095      HBDA=     3.4443885 |
|       IMPR=   165.4294663        VDW=     0.0000000   eefxpot= -1217.9416442 |
|      hbond=     2.9820590        noe=   120.4578198       tDB=   488.6414500 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064557 --*
| E(kin)+E(poten)=       522.254 E(kin)=       832.443 temperature=   1212.459 |
|   E(poten)=  -310.1895738       grad=    12.8914238      ANGL=    74.1855382 |
|       BOND=     2.5723537       CDIH=    45.3197095      HBDA=     3.4443885 |
|       IMPR=   166.8053363        VDW=     0.0000000   eefxpot= -1228.0712144 |
|      hbond=     2.9820590        noe=   121.6369683       tDB=   500.9352872 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=    0.4057 ---- delta_t= 0.0056715 --*
| E(kin)+E(poten)=       500.213 E(kin)=       805.963 temperature=   1173.891 |
|   E(poten)=  -305.7503407       grad=    13.4178095      ANGL=    86.0052017 |
|       BOND=     1.8023983       CDIH=    69.8330572      HBDA=     2.3410004 |
|       IMPR=   152.0341961        VDW=     0.0000000   eefxpot= -1249.9397057 |
|      hbond=     3.3582167        noe=   127.7994542       tDB=   501.0158405 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056715 --*
| E(kin)+E(poten)=       505.222 E(kin)=       805.963 temperature=   1173.891 |
|   E(poten)=  -300.7416226       grad=    13.4805789      ANGL=    86.2891363 |
|       BOND=     1.8023983       CDIH=    69.8330572      HBDA=     2.3410004 |
|       IMPR=   153.2986939        VDW=     0.0000000   eefxpot= -1260.3356961 |
|      hbond=     3.3582167        noe=   129.0504752       tDB=   513.6210956 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40025 ---- delta_t= 0.0057887 --*
| E(kin)+E(poten)=       468.552 E(kin)=       796.206 temperature=   1159.679 |
|   E(poten)=  -327.6540573       grad=    13.1457349      ANGL=    69.8011380 |
|       BOND=     5.0625102       CDIH=    69.6412588      HBDA=     0.9074445 |
|       IMPR=   149.8005208        VDW=     0.0000000   eefxpot= -1213.9737965 |
|      hbond=     0.2561621        noe=    79.0265197       tDB=   511.8241852 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057887 --*
| E(kin)+E(poten)=       473.583 E(kin)=       796.206 temperature=   1159.679 |
|   E(poten)=  -322.6235779       grad=    13.2060814      ANGL=    70.0315869 |
|       BOND=     5.0625102       CDIH=    69.6412588      HBDA=     0.9074445 |
|       IMPR=   151.0464226        VDW=     0.0000000   eefxpot= -1224.0705050 |
|      hbond=     0.2561621        noe=    79.8001016       tDB=   524.7014403 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40046 ---- delta_t= 0.0054403 --*
| E(kin)+E(poten)=       494.007 E(kin)=       801.844 temperature=   1167.891 |
|   E(poten)=  -307.8367463       grad=    12.9434280      ANGL=    66.4501919 |
|       BOND=     2.3509714       CDIH=    64.6886917      HBDA=     1.5725813 |
|       IMPR=   154.7022331        VDW=     0.0000000   eefxpot= -1252.9741936 |
|      hbond=     0.8789401        noe=   120.5194359       tDB=   533.9744020 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054403 --*
| E(kin)+E(poten)=       499.707 E(kin)=       801.844 temperature=   1167.891 |
|   E(poten)=  -302.1375954       grad=    13.0047057      ANGL=    66.6695757 |
|       BOND=     2.3509714       CDIH=    64.6886917      HBDA=     1.5725813 |
|       IMPR=   155.9888965        VDW=     0.0000000   eefxpot= -1263.3952200 |
|      hbond=     0.8789401        noe=   121.6991692       tDB=   547.4087988 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40341 ---- delta_t= 0.0060921 --*
| E(kin)+E(poten)=       465.295 E(kin)=       790.326 temperature=   1151.115 |
|   E(poten)=  -325.0304087       grad=    12.6031134      ANGL=    65.6690638 |
|       BOND=     2.0120991       CDIH=    49.1534343      HBDA=     0.4928023 |
|       IMPR=   173.6746520        VDW=     0.0000000   eefxpot= -1293.0564158 |
|      hbond=     0.1526243        noe=   128.5234136       tDB=   548.3479177 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060921 --*
| E(kin)+E(poten)=       471.256 E(kin)=       790.326 temperature=   1151.115 |
|   E(poten)=  -319.0695369       grad=    12.6708762      ANGL=    65.8858644 |
|       BOND=     2.0120991       CDIH=    49.1534343      HBDA=     0.4928023 |
|       IMPR=   175.1191151        VDW=     0.0000000   eefxpot= -1303.8108484 |
|      hbond=     0.1526243        noe=   129.7814628       tDB=   562.1439092 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40054 ---- delta_t= 0.0068867 --*
| E(kin)+E(poten)=       397.032 E(kin)=       815.224 temperature=   1187.379 |
|   E(poten)=  -418.1921693       grad=     9.8852176      ANGL=    40.4914853 |
|       BOND=     2.4393684       CDIH=    39.6011122      HBDA=     2.3722225 |
|       IMPR=   119.3290939        VDW=     0.0000000   eefxpot= -1294.0333076 |
|      hbond=     0.2802284        noe=   120.4307407       tDB=   550.8968871 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068867 --*
| E(kin)+E(poten)=       402.435 E(kin)=       815.224 temperature=   1187.379 |
|   E(poten)=  -412.7893085       grad=     9.9437702      ANGL=    40.6251657 |
|       BOND=     2.4393684       CDIH=    39.6011122      HBDA=     2.3722225 |
|       IMPR=   120.3215481        VDW=     0.0000000   eefxpot= -1304.7957183 |
|      hbond=     0.2802284        noe=   121.6096269       tDB=   564.7571377 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40027 ---- delta_t= 0.0063687 --*
| E(kin)+E(poten)=       405.085 E(kin)=       786.229 temperature=   1145.147 |
|   E(poten)=  -381.1439203       grad=    12.4473684      ANGL=    56.9517489 |
|       BOND=     5.6300792       CDIH=    57.2660152      HBDA=     1.8297978 |
|       IMPR=   151.4424666        VDW=     0.0000000   eefxpot= -1314.9061783 |
|      hbond=     1.3934374        noe=    94.6410325       tDB=   564.6076804 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063687 --*
| E(kin)+E(poten)=       410.728 E(kin)=       786.229 temperature=   1145.147 |
|   E(poten)=  -375.5010716       grad=    12.5095001      ANGL=    57.1397718 |
|       BOND=     5.6300792       CDIH=    57.2660152      HBDA=     1.8297978 |
|       IMPR=   152.7020302        VDW=     0.0000000   eefxpot= -1325.8423973 |
|      hbond=     1.3934374        noe=    95.5674932       tDB=   578.8127008 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40293 ---- delta_t= 0.0061086 --*
| E(kin)+E(poten)=       434.942 E(kin)=       753.732 temperature=   1097.815 |
|   E(poten)=  -318.7895753       grad=    13.4584888      ANGL=    66.2334595 |
|       BOND=     3.8174535       CDIH=    69.8684489      HBDA=     1.2832833 |
|       IMPR=   170.6056731        VDW=     0.0000000   eefxpot= -1306.1828798 |
|      hbond=     4.6390057        noe=    85.1625721       tDB=   585.7834084 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061086 --*
| E(kin)+E(poten)=       441.288 E(kin)=       753.732 temperature=   1097.815 |
|   E(poten)=  -312.4439003       grad=    13.5247920      ANGL=    66.4521229 |
|       BOND=     3.8174535       CDIH=    69.8684489      HBDA=     1.2832833 |
|       IMPR=   172.0246200        VDW=     0.0000000   eefxpot= -1317.0465518 |
|      hbond=     4.6390057        noe=    85.9961922       tDB=   600.5215251 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40368 ---- delta_t= 0.0065436 --*
| E(kin)+E(poten)=       436.512 E(kin)=       759.851 temperature=   1106.728 |
|   E(poten)=  -323.3391637       grad=    12.8096298      ANGL=    60.6213460 |
|       BOND=    11.7691291       CDIH=    57.6077915      HBDA=     1.8155404 |
|       IMPR=   139.5625189        VDW=     0.0000000   eefxpot= -1296.1958729 |
|      hbond=     5.4022967        noe=   101.8740281       tDB=   594.2040585 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065436 --*
| E(kin)+E(poten)=       443.039 E(kin)=       759.851 temperature=   1106.728 |
|   E(poten)=  -316.8121905       grad=    12.8702067      ANGL=    60.8214852 |
|       BOND=    11.7691291       CDIH=    57.6077915      HBDA=     1.8155404 |
|       IMPR=   140.7232840        VDW=     0.0000000   eefxpot= -1306.9765531 |
|      hbond=     5.4022967        noe=   102.8712314       tDB=   609.1536043 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40412 ---- delta_t= 0.0059737 --*
| E(kin)+E(poten)=       414.916 E(kin)=       750.035 temperature=   1092.430 |
|   E(poten)=  -335.1189217       grad=    13.3122314      ANGL=    73.4951168 |
|       BOND=     3.4033177       CDIH=    64.1911785      HBDA=     1.6107352 |
|       IMPR=   174.6638812        VDW=     0.0000000   eefxpot= -1362.4842987 |
|      hbond=     0.6696997        noe=   105.3873265       tDB=   603.9441214 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059737 --*
| E(kin)+E(poten)=       421.506 E(kin)=       750.035 temperature=   1092.430 |
|   E(poten)=  -328.5287806       grad=    13.3794529      ANGL=    73.7377601 |
|       BOND=     3.4033177       CDIH=    64.1911785      HBDA=     1.6107352 |
|       IMPR=   176.1165720        VDW=     0.0000000   eefxpot= -1373.8161686 |
|      hbond=     0.6696997        noe=   106.4189874       tDB=   619.1391374 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40437 ---- delta_t= 0.0064376 --*
| E(kin)+E(poten)=       416.524 E(kin)=       748.334 temperature=   1089.953 |
|   E(poten)=  -331.8094022       grad=    12.6416340      ANGL=    65.9935753 |
|       BOND=     3.7318013       CDIH=    36.0194343      HBDA=     1.9656019 |
|       IMPR=   198.0487925        VDW=     0.0000000   eefxpot= -1369.1191548 |
|      hbond=     0.1696650        noe=   109.8898887       tDB=   621.4909937 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064376 --*
| E(kin)+E(poten)=       423.714 E(kin)=       748.334 temperature=   1089.953 |
|   E(poten)=  -324.6194961       grad=    12.7174616      ANGL=    66.2114514 |
|       BOND=     3.7318013       CDIH=    36.0194343      HBDA=     1.9656019 |
|       IMPR=   199.6959649        VDW=     0.0000000   eefxpot= -1380.5061233 |
|      hbond=     0.1696650        noe=   110.9655096       tDB=   637.1271988 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40467 ---- delta_t= 0.0062579 --*
| E(kin)+E(poten)=       406.387 E(kin)=       721.864 temperature=   1051.400 |
|   E(poten)=  -315.4776455       grad=    13.3334356      ANGL=    73.0831797 |
|       BOND=     5.4550197       CDIH=    74.8605304      HBDA=     0.6090274 |
|       IMPR=   159.7901410        VDW=     0.0000000   eefxpot= -1382.2988115 |
|      hbond=     0.3160619        noe=   114.9853761       tDB=   637.7218298 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062579 --*
| E(kin)+E(poten)=       413.630 E(kin)=       721.864 temperature=   1051.400 |
|   E(poten)=  -308.2339196       grad=    13.3974734      ANGL=    73.3244585 |
|       BOND=     5.4550197       CDIH=    74.8605304      HBDA=     0.6090274 |
|       IMPR=   161.1191443        VDW=     0.0000000   eefxpot= -1393.7956392 |
|      hbond=     0.3160619        noe=   116.1109956       tDB=   653.7664818 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=       0.4 ---- delta_t= 0.0062858 --*
| E(kin)+E(poten)=       351.550 E(kin)=       737.418 temperature=   1074.054 |
|   E(poten)=  -385.8681778       grad=    12.1322014      ANGL=    62.8001785 |
|       BOND=     1.6204568       CDIH=    57.5970602      HBDA=     1.4209542 |
|       IMPR=   152.4356305        VDW=     0.0000000   eefxpot= -1397.7967914 |
|      hbond=     0.0742157        noe=    79.9337521       tDB=   656.0463656 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062858 --*
| E(kin)+E(poten)=       358.688 E(kin)=       737.418 temperature=   1074.054 |
|   E(poten)=  -378.7304189       grad=    12.1991914      ANGL=    63.0075117 |
|       BOND=     1.6204568       CDIH=    57.5970602      HBDA=     1.4209542 |
|       IMPR=   153.7034354        VDW=     0.0000000   eefxpot= -1409.4222462 |
|      hbond=     0.0742157        noe=    80.7161927       tDB=   672.5520006 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40018 ---- delta_t= 0.0060523 --*
| E(kin)+E(poten)=       342.560 E(kin)=       724.086 temperature=   1054.636 |
|   E(poten)=  -381.5258617       grad=    11.1608966      ANGL=    49.2407793 |
|       BOND=     1.9854027       CDIH=    38.8176872      HBDA=     1.2096520 |
|       IMPR=   154.0408963        VDW=     0.0000000   eefxpot= -1392.8441175 |
|      hbond=     0.5481007        noe=    85.9218428       tDB=   679.5538948 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060523 --*
| E(kin)+E(poten)=       350.358 E(kin)=       724.086 temperature=   1054.636 |
|   E(poten)=  -373.7282493       grad=    11.2258507      ANGL=    49.4033407 |
|       BOND=     1.9854027       CDIH=    38.8176872      HBDA=     1.2096520 |
|       IMPR=   155.3220572        VDW=     0.0000000   eefxpot= -1404.4284268 |
|      hbond=     0.5481007        noe=    86.7628944       tDB=   696.6510428 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40531 ---- delta_t=  0.006148 --*
| E(kin)+E(poten)=       350.915 E(kin)=       712.239 temperature=   1037.380 |
|   E(poten)=  -361.3236578       grad=    12.2937202      ANGL=    67.0230129 |
|       BOND=     2.5572584       CDIH=    32.7980439      HBDA=     0.5188563 |
|       IMPR=   152.6847763        VDW=     0.0000000   eefxpot= -1402.6394415 |
|      hbond=     2.0287838        noe=    92.6057231       tDB=   691.0993290 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006148 --*
| E(kin)+E(poten)=       359.034 E(kin)=       712.239 temperature=   1037.380 |
|   E(poten)=  -353.2042504       grad=    12.3638263      ANGL=    67.2442869 |
|       BOND=     2.5572584       CDIH=    32.7980439      HBDA=     0.5188563 |
|       IMPR=   153.9546664        VDW=     0.0000000   eefxpot= -1414.3052931 |
|      hbond=     2.0287838        noe=    93.5122467       tDB=   708.4869003 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40506 ---- delta_t= 0.0063247 --*
| E(kin)+E(poten)=       328.494 E(kin)=       709.847 temperature=   1033.896 |
|   E(poten)=  -381.3533610       grad=    11.1599639      ANGL=    52.3294205 |
|       BOND=     1.5098939       CDIH=    14.4102611      HBDA=     2.1820792 |
|       IMPR=   153.0519643        VDW=     0.0000000   eefxpot= -1398.3990323 |
|      hbond=     0.2555269        noe=    92.7858139       tDB=   700.5207116 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063247 --*
| E(kin)+E(poten)=       336.842 E(kin)=       709.847 temperature=   1033.896 |
|   E(poten)=  -373.0053911       grad=    11.2354187      ANGL=    52.5021878 |
|       BOND=     1.5098939       CDIH=    14.4102611      HBDA=     2.1820792 |
|       IMPR=   154.3249187        VDW=     0.0000000   eefxpot= -1410.0297111 |
|      hbond=     0.2555269        noe=    93.6940603       tDB=   718.1453922 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40291 ---- delta_t= 0.0065167 --*
| E(kin)+E(poten)=       341.858 E(kin)=       694.668 temperature=   1011.788 |
|   E(poten)=  -352.8099473       grad=    11.7607183      ANGL=    44.7703327 |
|       BOND=     2.4145804       CDIH=    82.0165687      HBDA=     2.5574085 |
|       IMPR=   133.8873798        VDW=     0.0000000   eefxpot= -1450.6071426 |
|      hbond=     1.9522688        noe=   100.4266246       tDB=   729.7720318 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065167 --*
| E(kin)+E(poten)=       350.398 E(kin)=       694.668 temperature=   1011.788 |
|   E(poten)=  -344.2697296       grad=    11.8183297      ANGL=    44.9181392 |
|       BOND=     2.4145804       CDIH=    82.0165687      HBDA=     2.5574085 |
|       IMPR=   135.0009243        VDW=     0.0000000   eefxpot= -1462.6718767 |
|      hbond=     1.9522688        noe=   101.4096740       tDB=   748.1325832 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40154 ---- delta_t= 0.0056927 --*
| E(kin)+E(poten)=       341.562 E(kin)=       677.760 temperature=    987.161 |
|   E(poten)=  -336.1972842       grad=    13.5779930      ANGL=    75.6720715 |
|       BOND=     4.1502810       CDIH=    45.8834753      HBDA=     4.4525174 |
|       IMPR=   160.5312576        VDW=     0.0000000   eefxpot= -1479.6213699 |
|      hbond=     3.2058804        noe=   106.4789694       tDB=   743.0496330 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056927 --*
| E(kin)+E(poten)=       350.578 E(kin)=       677.760 temperature=    987.161 |
|   E(poten)=  -327.1815611       grad=    13.6505569      ANGL=    75.9218981 |
|       BOND=     4.1502810       CDIH=    45.8834753      HBDA=     4.4525174 |
|       IMPR=   161.8664136        VDW=     0.0000000   eefxpot= -1491.9275422 |
|      hbond=     3.2058804        noe=   107.5212517       tDB=   761.7442636 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40549 ---- delta_t=  0.006571 --*
| E(kin)+E(poten)=       310.679 E(kin)=       676.208 temperature=    984.901 |
|   E(poten)=  -365.5283053       grad=    11.3569979      ANGL=    55.0190987 |
|       BOND=     2.1487887       CDIH=    38.4624035      HBDA=     1.4840806 |
|       IMPR=   141.3598695        VDW=     0.0000000   eefxpot= -1504.0966986 |
|      hbond=     0.2367594        noe=   133.8681979       tDB=   765.9891950 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006571 --*
| E(kin)+E(poten)=       320.109 E(kin)=       676.208 temperature=    984.901 |
|   E(poten)=  -356.0985080       grad=    11.4239921      ANGL=    55.2007388 |
|       BOND=     2.1487887       CDIH=    38.4624035      HBDA=     1.4840806 |
|       IMPR=   142.5355870        VDW=     0.0000000   eefxpot= -1516.6065627 |
|      hbond=     0.2367594        noe=   135.1786344       tDB=   785.2610624 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=    0.4065 ---- delta_t= 0.0068368 --*
| E(kin)+E(poten)=       341.811 E(kin)=       657.438 temperature=    957.562 |
|   E(poten)=  -315.6265155       grad=    12.9118764      ANGL=    58.5317145 |
|       BOND=     6.9591087       CDIH=    64.6801033      HBDA=     0.9669712 |
|       IMPR=   156.3712984        VDW=     0.0000000   eefxpot= -1470.3652444 |
|      hbond=     0.0000000        noe=    95.3197121       tDB=   771.9098208 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068368 --*
| E(kin)+E(poten)=       351.430 E(kin)=       657.438 temperature=    957.562 |
|   E(poten)=  -306.0078353       grad=    12.9790997      ANGL=    58.7249544 |
|       BOND=     6.9591087       CDIH=    64.6801033      HBDA=     0.9669712 |
|       IMPR=   157.6718226        VDW=     0.0000000   eefxpot= -1482.5941231 |
|      hbond=     0.0000000        noe=    96.2528116       tDB=   791.3305160 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40036 ---- delta_t= 0.0060136 --*
| E(kin)+E(poten)=       215.681 E(kin)=       657.204 temperature=    957.222 |
|   E(poten)=  -441.5232313       grad=    12.2037535      ANGL=    61.8170735 |
|       BOND=     3.4677163       CDIH=    57.1128858      HBDA=     0.7110885 |
|       IMPR=   136.0675181        VDW=     0.0000000   eefxpot= -1556.6054297 |
|      hbond=     2.9707866        noe=    75.4071496       tDB=   777.5279799 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060136 --*
| E(kin)+E(poten)=       224.370 E(kin)=       657.204 temperature=    957.222 |
|   E(poten)=  -432.8337038       grad=    12.2659415      ANGL=    62.0211611 |
|       BOND=     3.4677163       CDIH=    57.1128858      HBDA=     0.7110885 |
|       IMPR=   137.1992137        VDW=     0.0000000   eefxpot= -1569.5519682 |
|      hbond=     2.9707866        noe=    76.1452637       tDB=   797.0901488 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40571 ---- delta_t= 0.0071309 --*
| E(kin)+E(poten)=       256.982 E(kin)=       652.168 temperature=    949.887 |
|   E(poten)=  -395.1860031       grad=    11.5117777      ANGL=    56.7241427 |
|       BOND=     1.8539819       CDIH=    44.6749019      HBDA=     1.9349767 |
|       IMPR=   121.3650670        VDW=     0.0000000   eefxpot= -1544.2335349 |
|      hbond=     0.5980293        noe=   110.8187202       tDB=   811.0777121 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071309 --*
| E(kin)+E(poten)=       266.826 E(kin)=       652.168 temperature=    949.887 |
|   E(poten)=  -385.3419226       grad=    11.5741702      ANGL=    56.9114152 |
|       BOND=     1.8539819       CDIH=    44.6749019      HBDA=     1.9349767 |
|       IMPR=   122.3744646        VDW=     0.0000000   eefxpot= -1557.0769813 |
|      hbond=     0.5980293        noe=   111.9034990       tDB=   831.4837900 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40175 ---- delta_t= 0.0062157 --*
| E(kin)+E(poten)=       215.264 E(kin)=       657.252 temperature=    957.292 |
|   E(poten)=  -441.9883346       grad=    10.9533471      ANGL=    51.0764765 |
|       BOND=     1.2924370       CDIH=    44.3532894      HBDA=     1.5579228 |
|       IMPR=   125.9084964        VDW=     0.0000000   eefxpot= -1579.6436028 |
|      hbond=     0.1138697        noe=    86.3577620       tDB=   826.9950144 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062157 --*
| E(kin)+E(poten)=       224.993 E(kin)=       657.252 temperature=    957.292 |
|   E(poten)=  -432.2586728       grad=    11.0175943      ANGL=    51.2451008 |
|       BOND=     1.2924370       CDIH=    44.3532894      HBDA=     1.5579228 |
|       IMPR=   126.9556876        VDW=     0.0000000   eefxpot= -1592.7816262 |
|      hbond=     0.1138697        noe=    87.2031097       tDB=   847.8015365 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40387 ---- delta_t= 0.0057008 --*
| E(kin)+E(poten)=       250.716 E(kin)=       641.313 temperature=    934.076 |
|   E(poten)=  -390.5963905       grad=    11.9109150      ANGL=    59.8021317 |
|       BOND=     2.2867781       CDIH=    41.6968482      HBDA=     2.7036944 |
|       IMPR=   147.0884052        VDW=     0.0000000   eefxpot= -1572.4140906 |
|      hbond=     0.4614514        noe=    79.1117451       tDB=   848.6666459 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057008 --*
| E(kin)+E(poten)=       261.186 E(kin)=       641.313 temperature=    934.076 |
|   E(poten)=  -380.1270449       grad=    11.9802040      ANGL=    59.9995654 |
|       BOND=     2.2867781       CDIH=    41.6968482      HBDA=     2.7036944 |
|       IMPR=   148.3117546        VDW=     0.0000000   eefxpot= -1585.4920204 |
|      hbond=     0.4614514        noe=    79.8861529       tDB=   870.0187304 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=    0.4012 ---- delta_t= 0.0079023 --*
| E(kin)+E(poten)=       250.678 E(kin)=       624.522 temperature=    909.621 |
|   E(poten)=  -373.8441344       grad=    12.7526236      ANGL=    67.8431248 |
|       BOND=     5.2776442       CDIH=    37.2065140      HBDA=     4.0581970 |
|       IMPR=   147.1303796        VDW=     0.0000000   eefxpot= -1572.2335392 |
|      hbond=     0.6176793        noe=    67.3535133       tDB=   868.9023526 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0079023 --*
| E(kin)+E(poten)=       261.570 E(kin)=       624.522 temperature=    909.621 |
|   E(poten)=  -362.9527778       grad=    12.8221932      ANGL=    68.0671057 |
|       BOND=     5.2776442       CDIH=    37.2065140      HBDA=     4.0581970 |
|       IMPR=   148.3540775        VDW=     0.0000000   eefxpot= -1585.3099608 |
|      hbond=     0.6176793        noe=    68.0128423       tDB=   890.7631230 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40155 ---- delta_t= 0.0055958 --*
| E(kin)+E(poten)=       242.853 E(kin)=       606.763 temperature=    883.754 |
|   E(poten)=  -363.9105211       grad=    12.3313420      ANGL=    67.2824997 |
|       BOND=     2.2974908       CDIH=    48.8260844      HBDA=     0.1934719 |
|       IMPR=   139.4135062        VDW=     0.0000000   eefxpot= -1591.0715164 |
|      hbond=     0.3890384        noe=    77.7172575       tDB=   891.0416465 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055958 --*
| E(kin)+E(poten)=       254.180 E(kin)=       606.763 temperature=    883.754 |
|   E(poten)=  -352.5831322       grad=    12.3991981      ANGL=    67.5046275 |
|       BOND=     2.2974908       CDIH=    48.8260844      HBDA=     0.1934719 |
|       IMPR=   140.5730173        VDW=     0.0000000   eefxpot= -1604.3045608 |
|      hbond=     0.3890384        noe=    78.4779890       tDB=   913.4597094 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40239 ---- delta_t= 0.0064403 --*
| E(kin)+E(poten)=       241.171 E(kin)=       598.645 temperature=    871.929 |
|   E(poten)=  -357.4738459       grad=    12.2880641      ANGL=    58.6482059 |
|       BOND=     2.9812528       CDIH=    51.4061152      HBDA=     0.8339899 |
|       IMPR=   148.1599138        VDW=     0.0000000   eefxpot= -1630.4427162 |
|      hbond=     2.1298837        noe=    92.0027219       tDB=   916.8067871 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064403 --*
| E(kin)+E(poten)=       253.003 E(kin)=       598.645 temperature=    871.929 |
|   E(poten)=  -345.6415835       grad=    12.3579573      ANGL=    58.8418317 |
|       BOND=     2.9812528       CDIH=    51.4061152      HBDA=     0.8339899 |
|       IMPR=   149.3921593        VDW=     0.0000000   eefxpot= -1644.0031026 |
|      hbond=     2.1298837        noe=    92.9033251       tDB=   939.8729614 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40023 ---- delta_t=  0.005883 --*
| E(kin)+E(poten)=       217.207 E(kin)=       611.815 temperature=    891.112 |
|   E(poten)=  -394.6074880       grad=    11.4936295      ANGL=    56.2035345 |
|       BOND=     2.7992136       CDIH=    51.2576811      HBDA=     0.0735061 |
|       IMPR=   111.0572279        VDW=     0.0000000   eefxpot= -1631.4480185 |
|      hbond=     2.2510011        noe=    80.4265535       tDB=   932.7718127 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005883 --*
| E(kin)+E(poten)=       229.003 E(kin)=       611.815 temperature=    891.112 |
|   E(poten)=  -382.8121009       grad=    11.5547945      ANGL=    56.3890906 |
|       BOND=     2.7992136       CDIH=    51.2576811      HBDA=     0.0735061 |
|       IMPR=   111.9809178        VDW=     0.0000000   eefxpot= -1645.0171673 |
|      hbond=     2.2510011        noe=    81.2138501       tDB=   956.2398059 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40581 ---- delta_t= 0.0063272 --*
| E(kin)+E(poten)=       216.413 E(kin)=       565.501 temperature=    823.656 |
|   E(poten)=  -349.0887551       grad=    13.0645133      ANGL=    70.8439589 |
|       BOND=     3.3453355       CDIH=    57.9173819      HBDA=     1.0364638 |
|       IMPR=   135.1920113        VDW=     0.0000000   eefxpot= -1667.7404548 |
|      hbond=     0.2326007        noe=    97.4780648       tDB=   952.6058829 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063272 --*
| E(kin)+E(poten)=       228.822 E(kin)=       565.501 temperature=    823.656 |
|   E(poten)=  -336.6797514       grad=    13.1333557      ANGL=    71.0778404 |
|       BOND=     3.3453355       CDIH=    57.9173819      HBDA=     1.0364638 |
|       IMPR=   136.3163920        VDW=     0.0000000   eefxpot= -1681.6109130 |
|      hbond=     0.2326007        noe=    98.4322025       tDB=   976.5729447 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=    0.4054 ---- delta_t= 0.0061824 --*
| E(kin)+E(poten)=       252.681 E(kin)=       586.907 temperature=    854.834 |
|   E(poten)=  -334.2256111       grad=    12.8350423      ANGL=    68.9960818 |
|       BOND=     2.3940350       CDIH=    49.4033508      HBDA=     4.5681076 |
|       IMPR=   141.0449131        VDW=     0.0000000   eefxpot= -1665.9562981 |
|      hbond=     1.5149029        noe=    86.8997665       tDB=   976.9095293 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061824 --*
| E(kin)+E(poten)=       265.656 E(kin)=       586.907 temperature=    854.834 |
|   E(poten)=  -321.2515676       grad=    12.9046388      ANGL=    69.2238680 |
|       BOND=     2.3940350       CDIH=    49.4033508      HBDA=     4.5681076 |
|       IMPR=   142.2179934        VDW=     0.0000000   eefxpot= -1679.8121719 |
|      hbond=     1.5149029        noe=    87.7504356       tDB=  1001.4879109 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40003 ---- delta_t= 0.0060646 --*
| E(kin)+E(poten)=       213.995 E(kin)=       577.331 temperature=    840.886 |
|   E(poten)=  -363.3362298       grad=    11.5889019      ANGL=    55.3359248 |
|       BOND=     1.5271082       CDIH=    47.9727220      HBDA=     0.1145128 |
|       IMPR=   134.9355458        VDW=     0.0000000   eefxpot= -1694.3680176 |
|      hbond=     0.0000000        noe=    81.1790709       tDB=  1009.9669033 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060646 --*
| E(kin)+E(poten)=       227.412 E(kin)=       577.331 temperature=    840.886 |
|   E(poten)=  -349.9190643       grad=    11.6561399      ANGL=    55.5186150 |
|       BOND=     1.5271082       CDIH=    47.9727220      HBDA=     0.1145128 |
|       IMPR=   136.0578271        VDW=     0.0000000   eefxpot= -1708.4603580 |
|      hbond=     0.0000000        noe=    81.9737324       tDB=  1035.3767762 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40019 ---- delta_t= 0.0050594 --*
| E(kin)+E(poten)=       235.043 E(kin)=       561.138 temperature=    817.301 |
|   E(poten)=  -326.0956032       grad=    13.2232413      ANGL=    76.0788418 |
|       BOND=     4.4875816       CDIH=    35.3594255      HBDA=     1.6514979 |
|       IMPR=   144.4215846        VDW=     0.0000000   eefxpot= -1721.3116286 |
|      hbond=     0.3534939        noe=    96.3080299       tDB=  1036.5555703 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050594 --*
| E(kin)+E(poten)=       249.201 E(kin)=       561.138 temperature=    817.301 |
|   E(poten)=  -311.9375750       grad=    13.2951727      ANGL=    76.3300145 |
|       BOND=     4.4875816       CDIH=    35.3594255      HBDA=     1.6514979 |
|       IMPR=   145.6227440        VDW=     0.0000000   eefxpot= -1735.6278374 |
|      hbond=     0.3534939        noe=    97.2507515       tDB=  1062.6347535 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=   0.40327 ---- delta_t= 0.0055074 --*
| E(kin)+E(poten)=       248.091 E(kin)=       551.849 temperature=    803.772 |
|   E(poten)=  -303.7581482       grad=    12.5411529      ANGL=    69.2543380 |
|       BOND=     2.0502500       CDIH=    39.6242867      HBDA=     2.0471226 |
|       IMPR=   126.4829643        VDW=     0.0000000   eefxpot= -1703.9457711 |
|      hbond=     3.5899881        noe=    90.8915519       tDB=  1066.2471213 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055074 --*
| E(kin)+E(poten)=       262.915 E(kin)=       551.849 temperature=    803.772 |
|   E(poten)=  -288.9339040       grad=    12.6102905      ANGL=    69.4829774 |
|       BOND=     2.0502500       CDIH=    39.6242867      HBDA=     2.0471226 |
|       IMPR=   127.5349463        VDW=     0.0000000   eefxpot= -1718.1178004 |
|      hbond=     3.5899881        noe=    91.7812480       tDB=  1093.0730772 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40383 ---- delta_t= 0.0059042 --*
| E(kin)+E(poten)=       234.516 E(kin)=       567.538 temperature=    826.622 |
|   E(poten)=  -333.0218621       grad=    10.6229701      ANGL=    43.4782166 |
|       BOND=     2.2125884       CDIH=    47.0343398      HBDA=     1.1402832 |
|       IMPR=   126.4774038        VDW=     0.0000000   eefxpot= -1705.0310475 |
|      hbond=     0.3199990        noe=    71.0556286       tDB=  1080.2907260 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059042 --*
| E(kin)+E(poten)=       249.406 E(kin)=       567.538 temperature=    826.622 |
|   E(poten)=  -318.1319281       grad=    10.6887926      ANGL=    43.6217546 |
|       BOND=     2.2125884       CDIH=    47.0343398      HBDA=     1.1402832 |
|       IMPR=   127.5293074        VDW=     0.0000000   eefxpot= -1719.2116703 |
|      hbond=     0.3199990        noe=    71.7511768       tDB=  1107.4702929 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40223 ---- delta_t= 0.0059133 --*
| E(kin)+E(poten)=       235.577 E(kin)=       531.889 temperature=    774.699 |
|   E(poten)=  -296.3116270       grad=    12.2096899      ANGL=    60.9423950 |
|       BOND=     6.3529558       CDIH=    33.6603659      HBDA=     4.3142742 |
|       IMPR=   118.0991467        VDW=     0.0000000   eefxpot= -1732.3043594 |
|      hbond=     2.2236803        noe=    92.1906119       tDB=  1118.2093026 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059133 --*
| E(kin)+E(poten)=       251.388 E(kin)=       531.889 temperature=    774.699 |
|   E(poten)=  -280.5002669       grad=    12.2787422      ANGL=    61.1435974 |
|       BOND=     6.3529558       CDIH=    33.6603659      HBDA=     4.3142742 |
|       IMPR=   119.0813903        VDW=     0.0000000   eefxpot= -1746.7121258 |
|      hbond=     2.2236803        noe=    93.0930939       tDB=  1146.3425011 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40562 ---- delta_t=  0.006229 --*
| E(kin)+E(poten)=       196.565 E(kin)=       522.870 temperature=    761.563 |
|   E(poten)=  -326.3041840       grad=    12.3968852      ANGL=    64.2229454 |
|       BOND=     2.9935630       CDIH=    48.7615968      HBDA=     1.2016845 |
|       IMPR=   123.7392094        VDW=     0.0000000   eefxpot= -1795.5263401 |
|      hbond=     0.2098231        noe=   101.4928887       tDB=  1126.6004454 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006229 --*
| E(kin)+E(poten)=       212.211 E(kin)=       522.870 temperature=    761.563 |
|   E(poten)=  -310.6584078       grad=    12.4669560      ANGL=    64.4349696 |
|       BOND=     2.9935630       CDIH=    48.7615968      HBDA=     1.2016845 |
|       IMPR=   124.7683545        VDW=     0.0000000   eefxpot= -1810.4598217 |
|      hbond=     0.2098231        noe=   102.4863306       tDB=  1154.9450919 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40082 ---- delta_t= 0.0059871 --*
| E(kin)+E(poten)=       200.345 E(kin)=       537.226 temperature=    782.473 |
|   E(poten)=  -336.8807567       grad=    11.2599295      ANGL=    54.4527838 |
|       BOND=     3.4230008       CDIH=    44.5006144      HBDA=     2.8962621 |
|       IMPR=   120.9693983        VDW=     0.0000000   eefxpot= -1804.4117057 |
|      hbond=     0.8455998        noe=    81.0553905       tDB=  1159.3878993 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059871 --*
| E(kin)+E(poten)=       216.487 E(kin)=       537.226 temperature=    782.473 |
|   E(poten)=  -320.7394837       grad=    11.3251102      ANGL=    54.6325568 |
|       BOND=     3.4230008       CDIH=    44.5006144      HBDA=     2.8962621 |
|       IMPR=   121.9755100        VDW=     0.0000000   eefxpot= -1819.4191360 |
|      hbond=     0.8455998        noe=    81.8488220       tDB=  1188.5572865 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40521 ---- delta_t= 0.0052324 --*
| E(kin)+E(poten)=       214.110 E(kin)=       520.770 temperature=    758.504 |
|   E(poten)=  -306.6602762       grad=    11.7582884      ANGL=    56.1041787 |
|       BOND=     1.4260242       CDIH=    27.6794069      HBDA=     1.0723973 |
|       IMPR=   137.9324683        VDW=     0.0000000   eefxpot= -1803.5548123 |
|      hbond=     0.2468628        noe=    91.2000593       tDB=  1181.2331386 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052324 --*
| E(kin)+E(poten)=       231.053 E(kin)=       520.770 temperature=    758.504 |
|   E(poten)=  -289.7166869       grad=    11.8338042      ANGL=    56.2894055 |
|       BOND=     1.4260242       CDIH=    27.6794069      HBDA=     1.0723973 |
|       IMPR=   139.0796780        VDW=     0.0000000   eefxpot= -1818.5553090 |
|      hbond=     0.2468628        noe=    92.0928052       tDB=  1210.9520422 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     83 ---- time=   0.40477 ---- delta_t= 0.0049532 --*
| E(kin)+E(poten)=       204.301 E(kin)=       516.020 temperature=    751.587 |
|   E(poten)=  -311.7194959       grad=    11.4038730      ANGL=    51.0771107 |
|       BOND=     4.0577859       CDIH=    43.5451803      HBDA=     0.7282722 |
|       IMPR=   110.7177905        VDW=     0.0000000   eefxpot= -1780.0579355 |
|      hbond=     0.1535935        noe=    55.5852479       tDB=  1202.4734585 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049532 --*
| E(kin)+E(poten)=       221.383 E(kin)=       516.020 temperature=    751.587 |
|   E(poten)=  -294.6371654       grad=    11.4721967      ANGL=    51.2457405 |
|       BOND=     4.0577859       CDIH=    43.5451803      HBDA=     0.7282722 |
|       IMPR=   111.6386352        VDW=     0.0000000   eefxpot= -1794.8627540 |
|      hbond=     0.1535935        noe=    56.1293524       tDB=  1232.7270284 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40366 ---- delta_t= 0.0054542 --*
| E(kin)+E(poten)=       186.008 E(kin)=       499.875 temperature=    728.070 |
|   E(poten)=  -313.8664738       grad=    10.8318195      ANGL=    51.0814391 |
|       BOND=     4.1670899       CDIH=    57.9177913      HBDA=     1.0425191 |
|       IMPR=    91.5413936        VDW=     0.0000000   eefxpot= -1837.9736109 |
|      hbond=     0.7244400        noe=    74.0709341       tDB=  1243.5615300 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054542 --*
| E(kin)+E(poten)=       203.664 E(kin)=       499.875 temperature=    728.070 |
|   E(poten)=  -296.2108016       grad=    10.8906907      ANGL=    51.2500813 |
|       BOND=     4.1670899       CDIH=    57.9177913      HBDA=     1.0425191 |
|       IMPR=    92.3027557        VDW=     0.0000000   eefxpot= -1853.2602855 |
|      hbond=     0.7244400        noe=    74.7960321       tDB=  1274.8487746 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40066 ---- delta_t= 0.0056437 --*
| E(kin)+E(poten)=       176.093 E(kin)=       493.101 temperature=    718.205 |
|   E(poten)=  -317.0076956       grad=    10.7150457      ANGL=    49.1838845 |
|       BOND=     2.2185677       CDIH=    44.7529380      HBDA=     3.0027458 |
|       IMPR=   110.7580621        VDW=     0.0000000   eefxpot= -1865.8553471 |
|      hbond=     4.5307882        noe=    81.5663146       tDB=  1252.8343507 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056437 --*
| E(kin)+E(poten)=       193.977 E(kin)=       493.101 temperature=    718.205 |
|   E(poten)=  -299.1235686       grad=    10.7817257      ANGL=    49.3462642 |
|       BOND=     2.2185677       CDIH=    44.7529380      HBDA=     3.0027458 |
|       IMPR=   111.6792340        VDW=     0.0000000   eefxpot= -1881.3736179 |
|      hbond=     4.5307882        noe=    82.3647582       tDB=  1284.3547534 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40539 ---- delta_t= 0.0065742 --*
| E(kin)+E(poten)=       125.433 E(kin)=       492.061 temperature=    716.690 |
|   E(poten)=  -366.6287557       grad=    10.6713914      ANGL=    48.3780343 |
|       BOND=     3.7563642       CDIH=    44.1576331      HBDA=     1.6965087 |
|       IMPR=   103.8661921        VDW=     0.0000000   eefxpot= -1920.5412232 |
|      hbond=     0.4685078        noe=    75.4199515       tDB=  1276.1692759 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065742 --*
| E(kin)+E(poten)=       143.328 E(kin)=       492.061 temperature=    716.690 |
|   E(poten)=  -348.7328542       grad=    10.7375002      ANGL=    48.5377481 |
|       BOND=     3.7563642       CDIH=    44.1576331      HBDA=     1.6965087 |
|       IMPR=   104.7300670        VDW=     0.0000000   eefxpot= -1936.5147293 |
|      hbond=     0.4685078        noe=    76.1582191       tDB=  1308.2768272 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40231 ---- delta_t= 0.0056848 --*
| E(kin)+E(poten)=       181.092 E(kin)=       482.108 temperature=    702.193 |
|   E(poten)=  -301.0153274       grad=    10.4406050      ANGL=    46.8972414 |
|       BOND=     4.0286881       CDIH=    47.1092019      HBDA=     0.4724407 |
|       IMPR=   102.9753198        VDW=     0.0000000   eefxpot= -1906.8335334 |
|      hbond=     0.3054699        noe=    89.0662479       tDB=  1314.9635964 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056848 --*
| E(kin)+E(poten)=       200.200 E(kin)=       482.108 temperature=    702.193 |
|   E(poten)=  -281.9077682       grad=    10.5071578      ANGL=    47.0520709 |
|       BOND=     4.0286881       CDIH=    47.1092019      HBDA=     0.4724407 |
|       IMPR=   103.8317645        VDW=     0.0000000   eefxpot= -1922.6926481 |
|      hbond=     0.3054699        noe=    89.9380524       tDB=  1348.0471916 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40446 ---- delta_t= 0.0058164 --*
| E(kin)+E(poten)=       171.827 E(kin)=       467.443 temperature=    680.834 |
|   E(poten)=  -295.6159536       grad=    11.0704379      ANGL=    52.1456642 |
|       BOND=     5.8341705       CDIH=    42.2982588      HBDA=     2.4467122 |
|       IMPR=   102.2215931        VDW=     0.0000000   eefxpot= -1929.6131026 |
|      hbond=     1.0479821        noe=    66.0158012       tDB=  1361.9869669 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058164 --*
| E(kin)+E(poten)=       191.714 E(kin)=       467.443 temperature=    680.834 |
|   E(poten)=  -275.7296369       grad=    11.1370805      ANGL=    52.3178241 |
|       BOND=     5.8341705       CDIH=    42.2982588      HBDA=     2.4467122 |
|       IMPR=   103.0717855        VDW=     0.0000000   eefxpot= -1945.6619868 |
|      hbond=     1.0479821        noe=    66.6620357       tDB=  1396.2535809 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40038 ---- delta_t= 0.0060023 --*
| E(kin)+E(poten)=       168.448 E(kin)=       456.123 temperature=    664.346 |
|   E(poten)=  -287.6753529       grad=    11.3705513      ANGL=    57.6087339 |
|       BOND=     3.0820709       CDIH=    38.8771384      HBDA=     1.3341193 |
|       IMPR=   102.7958773        VDW=     0.0000000   eefxpot= -1963.0977943 |
|      hbond=     0.4306456        noe=    69.5976253       tDB=  1401.6962307 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060023 --*
| E(kin)+E(poten)=       189.113 E(kin)=       456.123 temperature=    664.346 |
|   E(poten)=  -267.0103160       grad=    11.4388699      ANGL=    57.7989246 |
|       BOND=     3.0820709       CDIH=    38.8771384      HBDA=     1.3341193 |
|       IMPR=   103.6508356        VDW=     0.0000000   eefxpot= -1979.4249736 |
|      hbond=     0.4306456        noe=    70.2789140       tDB=  1436.9620092 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40591 ---- delta_t=  0.006336 --*
| E(kin)+E(poten)=       208.405 E(kin)=       440.216 temperature=    641.177 |
|   E(poten)=  -231.8115156       grad=    11.7641638      ANGL=    59.5578076 |
|       BOND=     3.7598876       CDIH=    37.6200470      HBDA=     2.9506136 |
|       IMPR=   112.6077597        VDW=     0.0000000   eefxpot= -1949.6681836 |
|      hbond=     0.4215992        noe=    74.6931837       tDB=  1426.2457696 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006336 --*
| E(kin)+E(poten)=       229.937 E(kin)=       440.216 temperature=    641.177 |
|   E(poten)=  -210.2791585       grad=    11.8324529      ANGL=    59.7544321 |
|       BOND=     3.7598876       CDIH=    37.6200470      HBDA=     2.9506136 |
|       IMPR=   113.5443170        VDW=     0.0000000   eefxpot= -1965.8835490 |
|      hbond=     0.4215992        noe=    75.4243153       tDB=  1462.1291787 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40104 ---- delta_t= 0.0056115 --*
| E(kin)+E(poten)=       181.912 E(kin)=       438.103 temperature=    638.100 |
|   E(poten)=  -256.1915123       grad=    11.4752379      ANGL=    59.0708269 |
|       BOND=     1.8439069       CDIH=    26.3778859      HBDA=     0.3563548 |
|       IMPR=   114.7431815        VDW=     0.0000000   eefxpot= -1989.3800154 |
|      hbond=     0.2281915        noe=    81.3340647       tDB=  1449.2340908 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056115 --*
| E(kin)+E(poten)=       203.773 E(kin)=       438.103 temperature=    638.100 |
|   E(poten)=  -234.3303125       grad=    11.5494070      ANGL=    59.2658477 |
|       BOND=     1.8439069       CDIH=    26.3778859      HBDA=     0.3563548 |
|       IMPR=   115.6975134        VDW=     0.0000000   eefxpot= -2005.9259119 |
|      hbond=     0.2281915        noe=    82.1302173       tDB=  1485.6956819 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40376 ---- delta_t=  0.006434 --*
| E(kin)+E(poten)=       160.816 E(kin)=       424.611 temperature=    618.449 |
|   E(poten)=  -263.7950600       grad=    11.2669620      ANGL=    49.7550634 |
|       BOND=     4.0997853       CDIH=    26.8609810      HBDA=     3.0285802 |
|       IMPR=   114.9899755        VDW=     0.0000000   eefxpot= -2007.2261821 |
|      hbond=     0.5072594        noe=    67.6345599       tDB=  1476.5549175 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006434 --*
| E(kin)+E(poten)=       183.054 E(kin)=       424.611 temperature=    618.449 |
|   E(poten)=  -241.5573867       grad=    11.3420789      ANGL=    49.9193240 |
|       BOND=     4.0997853       CDIH=    26.8609810      HBDA=     3.0285802 |
|       IMPR=   115.9463603        VDW=     0.0000000   eefxpot= -2023.9205119 |
|      hbond=     0.5072594        noe=    68.2966359       tDB=  1513.7041991 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40237 ---- delta_t= 0.0056082 --*
| E(kin)+E(poten)=       166.226 E(kin)=       424.856 temperature=    618.805 |
|   E(poten)=  -258.6299966       grad=    11.4683759      ANGL=    53.6015227 |
|       BOND=     3.1812553       CDIH=    59.5511198      HBDA=     0.3674362 |
|       IMPR=    98.0232797        VDW=     0.0000000   eefxpot= -2060.4783640 |
|      hbond=     0.1361697        noe=    62.6162293       tDB=  1524.3713546 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056082 --*
| E(kin)+E(poten)=       189.046 E(kin)=       424.856 temperature=    618.805 |
|   E(poten)=  -235.8097424       grad=    11.5328760      ANGL=    53.7784880 |
|       BOND=     3.1812553       CDIH=    59.5511198      HBDA=     0.3674362 |
|       IMPR=    98.8385387        VDW=     0.0000000   eefxpot= -2077.6153493 |
|      hbond=     0.1361697        noe=    63.2291772       tDB=  1562.7234219 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=   0.40176 ---- delta_t= 0.0050342 --*
| E(kin)+E(poten)=       180.572 E(kin)=       410.146 temperature=    597.380 |
|   E(poten)=  -229.5744000       grad=    11.3404843      ANGL=    52.5950843 |
|       BOND=     2.2481188       CDIH=    40.7363787      HBDA=     2.0972132 |
|       IMPR=   106.2478253        VDW=     0.0000000   eefxpot= -2059.6228566 |
|      hbond=     0.5050539        noe=    61.9326035       tDB=  1563.6861788 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050342 --*
| E(kin)+E(poten)=       204.446 E(kin)=       410.146 temperature=    597.380 |
|   E(poten)=  -205.6998222       grad=    11.4107595      ANGL=    52.7687247 |
|       BOND=     2.2481188       CDIH=    40.7363787      HBDA=     2.0972132 |
|       IMPR=   107.1315085        VDW=     0.0000000   eefxpot= -2076.7531274 |
|      hbond=     0.5050539        noe=    62.5388313       tDB=  1603.0274760 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=   0.40065 ---- delta_t= 0.0058466 --*
| E(kin)+E(poten)=       193.769 E(kin)=       404.042 temperature=    588.490 |
|   E(poten)=  -210.2729034       grad=    11.3975567      ANGL=    56.8646272 |
|       BOND=     1.3148945       CDIH=    36.8477532      HBDA=     1.6081669 |
|       IMPR=   112.1420730        VDW=     0.0000000   eefxpot= -2075.4472946 |
|      hbond=     0.8295379        noe=    71.2753367       tDB=  1584.2920017 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058466 --*
| E(kin)+E(poten)=       218.186 E(kin)=       404.042 temperature=    588.490 |
|   E(poten)=  -185.8563964       grad=    11.4707831      ANGL=    57.0523655 |
|       BOND=     1.3148945       CDIH=    36.8477532      HBDA=     1.6081669 |
|       IMPR=   113.0747538        VDW=     0.0000000   eefxpot= -2092.7087009 |
|      hbond=     0.8295379        noe=    71.9730295       tDB=  1624.1518030 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=   0.40405 ---- delta_t= 0.0053929 --*
| E(kin)+E(poten)=       193.234 E(kin)=       397.219 temperature=    578.551 |
|   E(poten)=  -203.9850724       grad=    10.6533355      ANGL=    46.0330738 |
|       BOND=     2.1235863       CDIH=    33.8736977      HBDA=     1.3259616 |
|       IMPR=    92.7446269        VDW=     0.0000000   eefxpot= -2066.5664981 |
|      hbond=     0.3954801        noe=    62.1047328       tDB=  1623.9802666 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053929 --*
| E(kin)+E(poten)=       218.435 E(kin)=       397.219 temperature=    578.551 |
|   E(poten)=  -178.7835076       grad=    10.7272435      ANGL=    46.1850466 |
|       BOND=     2.1235863       CDIH=    33.8736977      HBDA=     1.3259616 |
|       IMPR=    93.5160000        VDW=     0.0000000   eefxpot= -2083.7544910 |
|      hbond=     0.3954801        noe=    62.7126752       tDB=  1664.8385358 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40053 ---- delta_t= 0.0052593 --*
| E(kin)+E(poten)=       205.390 E(kin)=       392.924 temperature=    572.297 |
|   E(poten)=  -187.5343235       grad=    10.4092115      ANGL=    50.5909520 |
|       BOND=     2.4275920       CDIH=    34.8707147      HBDA=     1.8715753 |
|       IMPR=    86.1325834        VDW=     0.0000000   eefxpot= -2115.4529383 |
|      hbond=     1.2496778        noe=    88.9106936       tDB=  1661.8648260 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052593 --*
| E(kin)+E(poten)=       231.361 E(kin)=       392.924 temperature=    572.297 |
|   E(poten)=  -161.5637049       grad=    10.4801578      ANGL=    50.7579764 |
|       BOND=     2.4275920       CDIH=    34.8707147      HBDA=     1.8715753 |
|       IMPR=    86.8489571        VDW=     0.0000000   eefxpot= -2133.0473823 |
|      hbond=     1.2496778        noe=    89.7810273       tDB=  1703.6761567 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40279 ---- delta_t= 0.0068166 --*
| E(kin)+E(poten)=       197.136 E(kin)=       383.727 temperature=    558.900 |
|   E(poten)=  -186.5904573       grad=    10.5305919      ANGL=    44.9612999 |
|       BOND=     4.7055423       CDIH=    41.8527558      HBDA=     1.4780380 |
|       IMPR=    80.7253416        VDW=     0.0000000   eefxpot= -2125.6870164 |
|      hbond=     0.9505660        noe=    85.6316614       tDB=  1678.7913539 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068166 --*
| E(kin)+E(poten)=       223.352 E(kin)=       383.727 temperature=    558.900 |
|   E(poten)=  -160.3746445       grad=    10.5946591      ANGL=    45.1097351 |
|       BOND=     4.7055423       CDIH=    41.8527558      HBDA=     1.4780380 |
|       IMPR=    81.3967374        VDW=     0.0000000   eefxpot= -2143.3664364 |
|      hbond=     0.9505660        noe=    86.4698933       tDB=  1721.0285239 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=    0.4029 ---- delta_t=   0.00584 --*
| E(kin)+E(poten)=       175.819 E(kin)=       373.083 temperature=    543.397 |
|   E(poten)=  -197.2636710       grad=    10.3621906      ANGL=    47.1753442 |
|       BOND=     1.9082382       CDIH=    37.4374995      HBDA=     0.3411008 |
|       IMPR=    84.2018945        VDW=     0.0000000   eefxpot= -2158.2608595 |
|      hbond=     0.1193214        noe=    64.6075329       tDB=  1725.2062569 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00584 --*
| E(kin)+E(poten)=       202.762 E(kin)=       373.083 temperature=    543.397 |
|   E(poten)=  -170.3206084       grad=    10.4320730      ANGL=    47.3310947 |
|       BOND=     1.9082382       CDIH=    37.4374995      HBDA=     0.3411008 |
|       IMPR=    84.9022109        VDW=     0.0000000   eefxpot= -2176.2113510 |
|      hbond=     0.1193214        noe=    65.2399655       tDB=  1768.6113116 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40123 ---- delta_t= 0.0060718 --*
| E(kin)+E(poten)=       182.613 E(kin)=       359.564 temperature=    523.706 |
|   E(poten)=  -176.9501788       grad=    11.0243578      ANGL=    50.2647334 |
|       BOND=     2.3670005       CDIH=    41.2647543      HBDA=     1.1685741 |
|       IMPR=    93.2731294        VDW=     0.0000000   eefxpot= -2206.5419515 |
|      hbond=     1.7159661        noe=    70.5007094       tDB=  1769.0369054 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060718 --*
| E(kin)+E(poten)=       210.401 E(kin)=       359.564 temperature=    523.706 |
|   E(poten)=  -149.1623883       grad=    11.0948358      ANGL=    50.4306766 |
|       BOND=     2.3670005       CDIH=    41.2647543      HBDA=     1.1685741 |
|       IMPR=    94.0488849        VDW=     0.0000000   eefxpot= -2224.8938288 |
|      hbond=     1.7159661        noe=    71.1908013       tDB=  1813.5447827 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40244 ---- delta_t= 0.0055387 --*
| E(kin)+E(poten)=       192.209 E(kin)=       352.884 temperature=    513.978 |
|   E(poten)=  -160.6747657       grad=    10.5200854      ANGL=    48.9363208 |
|       BOND=     1.5209989       CDIH=    26.3436617      HBDA=     1.2689446 |
|       IMPR=    93.3284642        VDW=     0.0000000   eefxpot= -2203.2550756 |
|      hbond=     1.9401472        noe=    74.0091057       tDB=  1795.2326667 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055387 --*
| E(kin)+E(poten)=       220.714 E(kin)=       352.884 temperature=    513.978 |
|   E(poten)=  -132.1703718       grad=    10.5948731      ANGL=    49.0978810 |
|       BOND=     1.5209989       CDIH=    26.3436617      HBDA=     1.2689446 |
|       IMPR=    94.1046844        VDW=     0.0000000   eefxpot= -2221.5797219 |
|      hbond=     1.9401472        noe=    74.7335868       tDB=  1840.3994455 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40026 ---- delta_t=   0.00626 --*
| E(kin)+E(poten)=       201.625 E(kin)=       346.027 temperature=    503.991 |
|   E(poten)=  -144.4020507       grad=    10.5996722      ANGL=    47.7567805 |
|       BOND=     3.4272448       CDIH=    41.7270975      HBDA=     1.1849779 |
|       IMPR=    84.1654849        VDW=     0.0000000   eefxpot= -2217.7626584 |
|      hbond=     0.3854992        noe=    47.2622432       tDB=  1847.4512797 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00626 --*
| E(kin)+E(poten)=       230.981 E(kin)=       346.027 temperature=    503.991 |
|   E(poten)=  -115.0464361       grad=    10.6662730      ANGL=    47.9144474 |
|       BOND=     3.4272448       CDIH=    41.7270975      HBDA=     1.1849779 |
|       IMPR=    84.8654984        VDW=     0.0000000   eefxpot= -2236.2080299 |
|      hbond=     0.3854992        noe=    47.7248831       tDB=  1893.9319455 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40139 ---- delta_t=  0.006201 --*
| E(kin)+E(poten)=       195.261 E(kin)=       334.745 temperature=    487.559 |
|   E(poten)=  -139.4842835       grad=    10.5210810      ANGL=    51.7005323 |
|       BOND=     1.8670332       CDIH=    31.0292944      HBDA=     2.6977234 |
|       IMPR=    85.1643581        VDW=     0.0000000   eefxpot= -2253.0204449 |
|      hbond=     0.3785050        noe=    54.6695227       tDB=  1886.0291923 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006201 --*
| E(kin)+E(poten)=       225.388 E(kin)=       334.745 temperature=    487.559 |
|   E(poten)=  -109.3573173       grad=    10.5904922      ANGL=    51.8712183 |
|       BOND=     1.8670332       CDIH=    31.0292944      HBDA=     2.6977234 |
|       IMPR=    85.8726682        VDW=     0.0000000   eefxpot= -2271.7587663 |
|      hbond=     0.3785050        noe=    55.2046571       tDB=  1933.4803495 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40126 ---- delta_t= 0.0048619 --*
| E(kin)+E(poten)=       247.287 E(kin)=       319.719 temperature=    465.672 |
|   E(poten)=   -72.4318316       grad=    11.5430092      ANGL=    52.0272327 |
|       BOND=     2.6939409       CDIH=    26.6649668      HBDA=     0.5588066 |
|       IMPR=   105.2088611        VDW=     0.0000000   eefxpot= -2277.7751456 |
|      hbond=     0.7423021        noe=    93.1392416       tDB=  1924.3079622 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0048619 --*
| E(kin)+E(poten)=       278.715 E(kin)=       319.719 temperature=    465.672 |
|   E(poten)=   -41.0033955       grad=    11.6251918      ANGL=    52.1990003 |
|       BOND=     2.6939409       CDIH=    26.6649668      HBDA=     0.5588066 |
|       IMPR=   106.0838931        VDW=     0.0000000   eefxpot= -2296.7196151 |
|      hbond=     0.7423021        noe=    94.0509619       tDB=  1972.7223479 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40285 ---- delta_t= 0.0052318 --*
| E(kin)+E(poten)=       239.465 E(kin)=       314.223 temperature=    457.668 |
|   E(poten)=   -74.7584442       grad=    11.3675983      ANGL=    58.8482785 |
|       BOND=     2.0209505       CDIH=    37.5940804      HBDA=     1.2134480 |
|       IMPR=    94.8061753        VDW=     0.0000000   eefxpot= -2317.2117005 |
|      hbond=     0.7935122        noe=    70.4526486       tDB=  1976.7241629 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052318 --*
| E(kin)+E(poten)=       271.598 E(kin)=       314.223 temperature=    457.668 |
|   E(poten)=   -42.6255741       grad=    11.4409001      ANGL=    59.0425605 |
|       BOND=     2.0209505       CDIH=    37.5940804      HBDA=     1.2134480 |
|       IMPR=    95.5946949        VDW=     0.0000000   eefxpot= -2336.4843567 |
|      hbond=     0.7935122        noe=    71.1423134       tDB=  2026.4572228 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40283 ---- delta_t= 0.0063191 --*
| E(kin)+E(poten)=       249.491 E(kin)=       309.397 temperature=    450.639 |
|   E(poten)=   -59.9057610       grad=    10.9100142      ANGL=    52.8697735 |
|       BOND=     2.2316503       CDIH=    30.5197562      HBDA=     0.3954154 |
|       IMPR=    98.3136452        VDW=     0.0000000   eefxpot= -2324.8283584 |
|      hbond=     0.0123296        noe=    64.3113767       tDB=  2016.2686506 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063191 --*
| E(kin)+E(poten)=       282.505 E(kin)=       309.397 temperature=    450.639 |
|   E(poten)=   -26.8919485       grad=    10.9856002      ANGL=    53.0443232 |
|       BOND=     2.2316503       CDIH=    30.5197562      HBDA=     0.3954154 |
|       IMPR=    99.1313283        VDW=     0.0000000   eefxpot= -2344.1641575 |
|      hbond=     0.0123296        noe=    64.9409116       tDB=  2066.9964945 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40337 ---- delta_t= 0.0051982 --*
| E(kin)+E(poten)=       243.107 E(kin)=       303.587 temperature=    442.176 |
|   E(poten)=   -60.4799455       grad=    10.0763790      ANGL=    43.6319274 |
|       BOND=     1.5935705       CDIH=    36.8082384      HBDA=     0.7554475 |
|       IMPR=    82.1614453        VDW=     0.0000000   eefxpot= -2354.7468420 |
|      hbond=     0.0495455        noe=    76.7215483       tDB=  2052.5451736 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051982 --*
| E(kin)+E(poten)=       276.742 E(kin)=       303.587 temperature=    442.176 |
|   E(poten)=   -26.8451309       grad=    10.1465627      ANGL=    43.7759762 |
|       BOND=     1.5935705       CDIH=    36.8082384      HBDA=     0.7554475 |
|       IMPR=    82.8447787        VDW=     0.0000000   eefxpot= -2374.3311774 |
|      hbond=     0.0495455        noe=    77.4725499       tDB=  2104.1859398 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40025 ---- delta_t= 0.0064433 --*
| E(kin)+E(poten)=       262.285 E(kin)=       299.269 temperature=    435.887 |
|   E(poten)=   -36.9841058       grad=    10.4545726      ANGL=    49.4944059 |
|       BOND=     1.2512650       CDIH=    36.4270310      HBDA=     1.0570653 |
|       IMPR=    81.3039234        VDW=     0.0000000   eefxpot= -2391.7701443 |
|      hbond=     0.1114854        noe=    69.3630369       tDB=  2115.7778256 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064433 --*
| E(kin)+E(poten)=       297.142 E(kin)=       299.269 temperature=    435.887 |
|   E(poten)=    -2.1268317       grad=    10.5274848      ANGL=    49.6578107 |
|       BOND=     1.2512650       CDIH=    36.4270310      HBDA=     1.0570653 |
|       IMPR=    81.9801431        VDW=     0.0000000   eefxpot= -2411.6629345 |
|      hbond=     0.1114854        noe=    70.0420264       tDB=  2169.0092759 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40401 ---- delta_t= 0.0061214 --*
| E(kin)+E(poten)=       296.534 E(kin)=       288.438 temperature=    420.111 |
|   E(poten)=     8.0964352       grad=    10.5792544      ANGL=    43.6029942 |
|       BOND=     3.9549481       CDIH=    43.4272777      HBDA=     3.5706736 |
|       IMPR=    88.4009018        VDW=     0.0000000   eefxpot= -2398.9173995 |
|      hbond=     0.4382687        noe=    61.6462688       tDB=  2161.9725019 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061214 --*
| E(kin)+E(poten)=       332.459 E(kin)=       288.438 temperature=    420.111 |
|   E(poten)=    44.0212155       grad=    10.6522830      ANGL=    43.7469434 |
|       BOND=     3.9549481       CDIH=    43.4272777      HBDA=     3.5706736 |
|       IMPR=    89.1361289        VDW=     0.0000000   eefxpot= -2418.8691092 |
|      hbond=     0.4382687        noe=    62.2497062       tDB=  2216.3663783 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=    0.4038 ---- delta_t= 0.0052205 --*
| E(kin)+E(poten)=       290.254 E(kin)=       276.237 temperature=    402.341 |
|   E(poten)=    14.0175619       grad=    10.6381820      ANGL=    45.6565895 |
|       BOND=     1.8430449       CDIH=    33.4120941      HBDA=     1.9523194 |
|       IMPR=    95.6592432        VDW=     0.0000000   eefxpot= -2432.0159271 |
|      hbond=     0.1192125        noe=    65.6430712       tDB=  2201.7479143 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052205 --*
| E(kin)+E(poten)=       327.010 E(kin)=       276.237 temperature=    402.341 |
|   E(poten)=    50.7735439       grad=    10.7196195      ANGL=    45.8073263 |
|       BOND=     1.8430449       CDIH=    33.4120941      HBDA=     1.9523194 |
|       IMPR=    96.4548490        VDW=     0.0000000   eefxpot= -2452.2432029 |
|      hbond=     0.1192125        noe=    66.2856164       tDB=  2257.1422842 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40034 ---- delta_t= 0.0065872 --*
| E(kin)+E(poten)=       312.979 E(kin)=       269.174 temperature=    392.053 |
|   E(poten)=    43.8047305       grad=    10.5595232      ANGL=    51.0953654 |
|       BOND=     2.5877487       CDIH=    33.1977086      HBDA=     1.5298767 |
|       IMPR=    79.1715006        VDW=     0.0000000   eefxpot= -2438.9004436 |
|      hbond=     0.1698198        noe=    62.1252417       tDB=  2252.8279126 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065872 --*
| E(kin)+E(poten)=       350.809 E(kin)=       269.174 temperature=    392.053 |
|   E(poten)=    81.6350227       grad=    10.6304902      ANGL=    51.2640544 |
|       BOND=     2.5877487       CDIH=    33.1977086      HBDA=     1.5298767 |
|       IMPR=    79.8299810        VDW=     0.0000000   eefxpot= -2459.1851194 |
|      hbond=     0.1698198        noe=    62.7333911       tDB=  2309.5075616 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40145 ---- delta_t= 0.0051684 --*
| E(kin)+E(poten)=       315.927 E(kin)=       264.506 temperature=    385.255 |
|   E(poten)=    51.4209505       grad=    10.1817510      ANGL=    42.3707300 |
|       BOND=     1.5443871       CDIH=    33.2875967      HBDA=     1.3825673 |
|       IMPR=    84.8339339        VDW=     0.0000000   eefxpot= -2463.2174778 |
|      hbond=     0.1503762        noe=    66.2418067       tDB=  2284.8270303 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051684 --*
| E(kin)+E(poten)=       354.418 E(kin)=       264.506 temperature=    385.255 |
|   E(poten)=    89.9119030       grad=    10.2577466      ANGL=    42.5106101 |
|       BOND=     1.5443871       CDIH=    33.2875967      HBDA=     1.3825673 |
|       IMPR=    85.5394984        VDW=     0.0000000   eefxpot= -2483.7040784 |
|      hbond=     0.1503762        noe=    66.8902324       tDB=  2342.3107130 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40246 ---- delta_t= 0.0058211 --*
| E(kin)+E(poten)=       345.864 E(kin)=       249.413 temperature=    363.271 |
|   E(poten)=    96.4517984       grad=    10.7956602      ANGL=    47.3674518 |
|       BOND=     4.5311607       CDIH=    33.0280512      HBDA=     1.0773096 |
|       IMPR=    75.8447131        VDW=     0.0000000   eefxpot= -2457.1695436 |
|      hbond=     0.1238904        noe=    48.9958578       tDB=  2342.6529074 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058211 --*
| E(kin)+E(poten)=       385.635 E(kin)=       249.413 temperature=    363.271 |
|   E(poten)=   136.2228399       grad=    10.8731286      ANGL=    47.5238362 |
|       BOND=     4.5311607       CDIH=    33.0280512      HBDA=     1.0773096 |
|       IMPR=    76.4755280        VDW=     0.0000000   eefxpot= -2477.6062896 |
|      hbond=     0.1238904        noe=    49.4754704       tDB=  2401.5938831 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=    0.4003 ---- delta_t= 0.0056191 --*
| E(kin)+E(poten)=       358.217 E(kin)=       240.637 temperature=    350.489 |
|   E(poten)=   117.5797356       grad=    10.4876158      ANGL=    46.6710229 |
|       BOND=     3.4341060       CDIH=    32.5746136      HBDA=     1.3838486 |
|       IMPR=    80.3108135        VDW=     0.0000000   eefxpot= -2497.7414297 |
|      hbond=     0.1691148        noe=    58.1085809       tDB=  2392.6690651 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056191 --*
| E(kin)+E(poten)=       399.030 E(kin)=       240.637 temperature=    350.489 |
|   E(poten)=   158.3932362       grad=    10.5638772      ANGL=    46.8251043 |
|       BOND=     3.4341060       CDIH=    32.5746136      HBDA=     1.3838486 |
|       IMPR=    80.9787625        VDW=     0.0000000   eefxpot= -2518.5152683 |
|      hbond=     0.1691148        noe=    58.6773968       tDB=  2452.8655578 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40125 ---- delta_t= 0.0062742 --*
| E(kin)+E(poten)=       389.642 E(kin)=       226.604 temperature=    330.050 |
|   E(poten)=   163.0373874       grad=    11.3996923      ANGL=    53.4058251 |
|       BOND=     1.9373686       CDIH=    30.4660288      HBDA=     0.5644301 |
|       IMPR=    95.4396927        VDW=     0.0000000   eefxpot= -2526.7366181 |
|      hbond=     0.0292939        noe=    53.8055625       tDB=  2454.1258040 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062742 --*
| E(kin)+E(poten)=       431.869 E(kin)=       226.604 temperature=    330.050 |
|   E(poten)=   205.2652167       grad=    11.4797536      ANGL=    53.5821408 |
|       BOND=     1.9373686       CDIH=    30.4660288      HBDA=     0.5644301 |
|       IMPR=    96.2334726        VDW=     0.0000000   eefxpot= -2547.7516993 |
|      hbond=     0.0292939        noe=    54.3322535       tDB=  2515.8719278 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40052 ---- delta_t= 0.0058887 --*
| E(kin)+E(poten)=       399.838 E(kin)=       221.314 temperature=    322.345 |
|   E(poten)=   178.5245679       grad=    10.7556188      ANGL=    48.3173237 |
|       BOND=     2.2492475       CDIH=    29.4024096      HBDA=     1.7416630 |
|       IMPR=    83.5099158        VDW=     0.0000000   eefxpot= -2548.1423447 |
|      hbond=     0.2198171        noe=    69.8931566       tDB=  2491.3333792 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058887 --*
| E(kin)+E(poten)=       442.863 E(kin)=       221.314 temperature=    322.345 |
|   E(poten)=   221.5492339       grad=    10.8330941      ANGL=    48.4768434 |
|       BOND=     2.2492475       CDIH=    29.4024096      HBDA=     1.7416630 |
|       IMPR=    84.2044711        VDW=     0.0000000   eefxpot= -2569.3353473 |
|      hbond=     0.2198171        noe=    70.5773159       tDB=  2554.0128135 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40239 ---- delta_t= 0.0057031 --*
| E(kin)+E(poten)=       432.413 E(kin)=       212.171 temperature=    309.029 |
|   E(poten)=   220.2418410       grad=    11.2236558      ANGL=    51.2077445 |
|       BOND=     2.2579847       CDIH=    37.1551694      HBDA=     2.2567336 |
|       IMPR=    83.4609815        VDW=     0.0000000   eefxpot= -2553.6713719 |
|      hbond=     0.4792431        noe=    58.6701399       tDB=  2538.4252160 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057031 --*
| E(kin)+E(poten)=       476.477 E(kin)=       212.171 temperature=    309.029 |
|   E(poten)=   264.3061580       grad=    11.3021379      ANGL=    51.3768029 |
|       BOND=     2.2579847       CDIH=    37.1551694      HBDA=     2.2567336 |
|       IMPR=    84.1551296        VDW=     0.0000000   eefxpot= -2574.9103500 |
|      hbond=     0.4792431        noe=    59.2444527       tDB=  2602.2909920 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40501 ---- delta_t= 0.0055691 --*
| E(kin)+E(poten)=       463.907 E(kin)=       211.387 temperature=    307.887 |
|   E(poten)=   252.5201235       grad=    10.6837764      ANGL=    45.0745426 |
|       BOND=     3.1807789       CDIH=    38.8036894      HBDA=     0.5360721 |
|       IMPR=    78.3415698        VDW=     0.0000000   eefxpot= -2568.5853859 |
|      hbond=     0.0154861        noe=    53.1099968       tDB=  2602.0433738 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055691 --*
| E(kin)+E(poten)=       509.329 E(kin)=       211.387 temperature=    307.887 |
|   E(poten)=   297.9416721       grad=    10.7619305      ANGL=    45.2233526 |
|       BOND=     3.1807789       CDIH=    38.8036894      HBDA=     0.5360721 |
|       IMPR=    78.9931418        VDW=     0.0000000   eefxpot= -2589.9484827 |
|      hbond=     0.0154861        noe=    53.6298654       tDB=  2667.5077684 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40344 ---- delta_t= 0.0055224 --*
| E(kin)+E(poten)=       491.530 E(kin)=       193.450 temperature=    281.761 |
|   E(poten)=   298.0802313       grad=    11.0849733      ANGL=    50.7920535 |
|       BOND=     2.4899676       CDIH=    31.8348653      HBDA=     0.4470978 |
|       IMPR=    86.5445011        VDW=     0.0000000   eefxpot= -2605.7453404 |
|      hbond=     0.0105211        noe=    69.5890213       tDB=  2662.1175439 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055224 --*
| E(kin)+E(poten)=       538.405 E(kin)=       193.450 temperature=    281.761 |
|   E(poten)=   344.9550355       grad=    11.1680158      ANGL=    50.9597429 |
|       BOND=     2.4899676       CDIH=    31.8348653      HBDA=     0.4470978 |
|       IMPR=    87.2643026        VDW=     0.0000000   eefxpot= -2627.4176522 |
|      hbond=     0.0105211        noe=    70.2702239       tDB=  2729.0959666 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40103 ---- delta_t= 0.0054641 --*
| E(kin)+E(poten)=       497.919 E(kin)=       191.341 temperature=    278.689 |
|   E(poten)=   306.5782432       grad=    10.3061838      ANGL=    44.7885708 |
|       BOND=     1.2515939       CDIH=    33.6064900      HBDA=     1.5729204 |
|       IMPR=    75.5313731        VDW=     0.0000000   eefxpot= -2630.9960148 |
|      hbond=     0.0675666        noe=    56.6732684       tDB=  2724.0824747 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054641 --*
| E(kin)+E(poten)=       545.902 E(kin)=       191.341 temperature=    278.689 |
|   E(poten)=   354.5613336       grad=    10.3853045      ANGL=    44.9364364 |
|       BOND=     1.2515939       CDIH=    33.6064900      HBDA=     1.5729204 |
|       IMPR=    76.1595743        VDW=     0.0000000   eefxpot= -2652.8782438 |
|      hbond=     0.0675666        noe=    57.2280328       tDB=  2792.6169629 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40009 ---- delta_t= 0.0057541 --*
| E(kin)+E(poten)=       527.768 E(kin)=       174.049 temperature=    253.504 |
|   E(poten)=   353.7187119       grad=    11.2111947      ANGL=    53.6097077 |
|       BOND=     1.4258033       CDIH=    28.7653337      HBDA=     1.4919712 |
|       IMPR=    84.9701257        VDW=     0.0000000   eefxpot= -2662.2841133 |
|      hbond=     1.3720107        noe=    52.2034044       tDB=  2792.1644685 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057541 --*
| E(kin)+E(poten)=       577.270 E(kin)=       174.049 temperature=    253.504 |
|   E(poten)=   403.2202153       grad=    11.2977180      ANGL=    53.7866952 |
|       BOND=     1.4258033       CDIH=    28.7653337      HBDA=     1.4919712 |
|       IMPR=    85.6768284        VDW=     0.0000000   eefxpot= -2684.4265250 |
|      hbond=     1.3720107        noe=    52.7144021       tDB=  2862.4136957 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40536 ---- delta_t= 0.0057662 --*
| E(kin)+E(poten)=       562.288 E(kin)=       175.482 temperature=    255.591 |
|   E(poten)=   386.8053206       grad=    10.5307144      ANGL=    44.3796915 |
|       BOND=     2.5233150       CDIH=    30.2626062      HBDA=     0.3989217 |
|       IMPR=    79.9208892        VDW=     0.0000000   eefxpot= -2685.0128056 |
|      hbond=     0.3344881        noe=    60.8641460       tDB=  2853.1340686 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057662 --*
| E(kin)+E(poten)=       613.147 E(kin)=       175.482 temperature=    255.591 |
|   E(poten)=   437.6650319       grad=    10.6141133      ANGL=    44.5262098 |
|       BOND=     2.5233150       CDIH=    30.2626062      HBDA=     0.3989217 |
|       IMPR=    80.5855970        VDW=     0.0000000   eefxpot= -2707.3442500 |
|      hbond=     0.3344881        noe=    61.4599471       tDB=  2924.9181970 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40389 ---- delta_t= 0.0054609 --*
| E(kin)+E(poten)=       568.910 E(kin)=       162.270 temperature=    236.348 |
|   E(poten)=   406.6401655       grad=    10.5047263      ANGL=    46.6752720 |
|       BOND=     1.4901411       CDIH=    32.9521300      HBDA=     0.7928529 |
|       IMPR=    79.0808084        VDW=     0.0000000   eefxpot= -2715.1117600 |
|      hbond=     0.2720676        noe=    54.9861859       tDB=  2905.5024676 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054609 --*
| E(kin)+E(poten)=       620.779 E(kin)=       162.270 temperature=    236.348 |
|   E(poten)=   458.5090923       grad=    10.5864591      ANGL=    46.8293706 |
|       BOND=     1.4901411       CDIH=    32.9521300      HBDA=     0.7928529 |
|       IMPR=    79.7385299        VDW=     0.0000000   eefxpot= -2737.6935625 |
|      hbond=     0.2720676        noe=    55.5244207       tDB=  2978.6031420 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40269 ---- delta_t= 0.0063862 --*
| E(kin)+E(poten)=       607.557 E(kin)=       150.247 temperature=    218.836 |
|   E(poten)=   457.3104298       grad=    10.8448404      ANGL=    50.0446951 |
|       BOND=     2.4711069       CDIH=    29.2106411      HBDA=     1.4564340 |
|       IMPR=    77.0146385        VDW=     0.0000000   eefxpot= -2726.7608289 |
|      hbond=     0.2054618        noe=    55.1807633       tDB=  2968.4875180 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063862 --*
| E(kin)+E(poten)=       660.908 E(kin)=       150.247 temperature=    218.836 |
|   E(poten)=   510.6611873       grad=    10.9290031      ANGL=    50.2099123 |
|       BOND=     2.4711069       CDIH=    29.2106411      HBDA=     1.4564340 |
|       IMPR=    77.6551764        VDW=     0.0000000   eefxpot= -2749.4395538 |
|      hbond=     0.2054618        noe=    55.7209333       tDB=  3043.1710753 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=    0.4052 ---- delta_t= 0.0054605 --*
| E(kin)+E(poten)=       648.058 E(kin)=       148.969 temperature=    216.975 |
|   E(poten)=   499.0882758       grad=    10.0423813      ANGL=    45.0930566 |
|       BOND=     1.8019051       CDIH=    31.2898656      HBDA=     1.4436239 |
|       IMPR=    73.4035924        VDW=     0.0000000   eefxpot= -2755.3410872 |
|      hbond=     0.1527094        noe=    61.4394827       tDB=  3039.8051273 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054605 --*
| E(kin)+E(poten)=       702.983 E(kin)=       148.969 temperature=    216.975 |
|   E(poten)=   554.0137199       grad=    10.1223068      ANGL=    45.2419293 |
|       BOND=     1.8019051       CDIH=    31.2898656      HBDA=     1.4436239 |
|       IMPR=    74.0140896        VDW=     0.0000000   eefxpot= -2778.2572410 |
|      hbond=     0.1527094        noe=    62.0408965       tDB=  3116.2859416 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40044 ---- delta_t= 0.0054887 --*
| E(kin)+E(poten)=       691.543 E(kin)=       135.182 temperature=    196.894 |
|   E(poten)=   556.3605974       grad=    10.8390196      ANGL=    50.2196420 |
|       BOND=     1.4503049       CDIH=    32.1556415      HBDA=     1.7843318 |
|       IMPR=    77.9349732        VDW=     0.0000000   eefxpot= -2795.3665880 |
|      hbond=     0.3374596        noe=    59.3236778       tDB=  3128.5211546 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054887 --*
| E(kin)+E(poten)=       748.399 E(kin)=       135.182 temperature=    196.894 |
|   E(poten)=   613.2163203       grad=    10.9295683      ANGL=    50.3854412 |
|       BOND=     1.4503049       CDIH=    32.1556415      HBDA=     1.7843318 |
|       IMPR=    78.5831674        VDW=     0.0000000   eefxpot= -2818.6159764 |
|      hbond=     0.3374596        noe=    59.9043719       tDB=  3207.2315783 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40193 ---- delta_t=  0.005626 --*
| E(kin)+E(poten)=       722.109 E(kin)=       131.653 temperature=    191.753 |
|   E(poten)=   590.4557935       grad=    10.5880020      ANGL=    46.4259653 |
|       BOND=     2.3857775       CDIH=    32.6945050      HBDA=     1.4433456 |
|       IMPR=    80.7682935        VDW=     0.0000000   eefxpot= -2814.0951282 |
|      hbond=     0.1099933        noe=    58.4530367       tDB=  3182.2700049 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005626 --*
| E(kin)+E(poten)=       780.166 E(kin)=       131.653 temperature=    191.753 |
|   E(poten)=   648.5127608       grad=    10.6738400      ANGL=    46.5792395 |
|       BOND=     2.3857775       CDIH=    32.6945050      HBDA=     1.4433456 |
|       IMPR=    81.4400527        VDW=     0.0000000   eefxpot= -2837.5002819 |
|      hbond=     0.1099933        noe=    59.0252350       tDB=  3262.3348942 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40309 ---- delta_t= 0.0058307 --*
| E(kin)+E(poten)=       754.218 E(kin)=       116.898 temperature=    170.262 |
|   E(poten)=   637.3206287       grad=    10.9608209      ANGL=    48.6337465 |
|       BOND=     2.6344262       CDIH=    30.2030406      HBDA=     1.4001500 |
|       IMPR=    81.7656295        VDW=     0.0000000   eefxpot= -2841.3334964 |
|      hbond=     0.3499146        noe=    66.8156975       tDB=  3246.8515201 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058307 --*
| E(kin)+E(poten)=       813.770 E(kin)=       116.898 temperature=    170.262 |
|   E(poten)=   696.8721678       grad=    11.0482023      ANGL=    48.7943074 |
|       BOND=     2.6344262       CDIH=    30.2030406      HBDA=     1.4001500 |
|       IMPR=    82.4456825        VDW=     0.0000000   eefxpot= -2864.9651537 |
|      hbond=     0.3499146        noe=    67.4697260       tDB=  3328.5400742 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40013 ---- delta_t= 0.0059018 --*
| E(kin)+E(poten)=       791.115 E(kin)=       112.187 temperature=    163.402 |
|   E(poten)=   678.9277307       grad=    10.8982624      ANGL=    47.3656146 |
|       BOND=     1.6746240       CDIH=    33.0323888      HBDA=     1.0089775 |
|       IMPR=    80.7886840        VDW=     0.0000000   eefxpot= -2874.3764201 |
|      hbond=     0.0734524        noe=    63.5743257       tDB=  3325.7860837 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059018 --*
| E(kin)+E(poten)=       852.333 E(kin)=       112.187 temperature=    163.402 |
|   E(poten)=   740.1452129       grad=    10.9876156      ANGL=    47.5219900 |
|       BOND=     1.6746240       CDIH=    33.0323888      HBDA=     1.0089775 |
|       IMPR=    81.4606091        VDW=     0.0000000   eefxpot= -2898.2828061 |
|      hbond=     0.0734524        noe=    64.1966558       tDB=  3409.4593215 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40078 ---- delta_t= 0.0053832 --*
| E(kin)+E(poten)=       817.123 E(kin)=       105.053 temperature=    153.010 |
|   E(poten)=   712.0702126       grad=    10.2109556      ANGL=    43.6819757 |
|       BOND=     1.3680322       CDIH=    31.7276857      HBDA=     1.1227450 |
|       IMPR=    74.1216780        VDW=     0.0000000   eefxpot= -2893.8293690 |
|      hbond=     0.0830344        noe=    55.6429677       tDB=  3398.1514629 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053832 --*
| E(kin)+E(poten)=       879.856 E(kin)=       105.053 temperature=    153.010 |
|   E(poten)=   774.8031901       grad=    10.2981241      ANGL=    43.8261892 |
|       BOND=     1.3680322       CDIH=    31.7276857      HBDA=     1.1227450 |
|       IMPR=    74.7381490        VDW=     0.0000000   eefxpot= -2917.8973898 |
|      hbond=     0.0830344        noe=    56.1876317       tDB=  3483.6471126 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40372 ---- delta_t= 0.0058236 --*
| E(kin)+E(poten)=       880.748 E(kin)=        94.905 temperature=    138.229 |
|   E(poten)=   785.8434870       grad=    10.5336615      ANGL=    46.3071251 |
|       BOND=     1.6476261       CDIH=    27.2287193      HBDA=     1.0832427 |
|       IMPR=    77.1806784        VDW=     0.0000000   eefxpot= -2915.8607668 |
|      hbond=     0.0458345        noe=    60.0732082       tDB=  3488.1378196 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058236 --*
| E(kin)+E(poten)=       945.638 E(kin)=        94.905 temperature=    138.229 |
|   E(poten)=   850.7333514       grad=    10.6228870      ANGL=    46.4600032 |
|       BOND=     1.6476261       CDIH=    27.2287193      HBDA=     1.0832427 |
|       IMPR=    77.8226017        VDW=     0.0000000   eefxpot= -2940.1124182 |
|      hbond=     0.0458345        noe=    60.6612648       tDB=  3575.8964773 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40034 ---- delta_t= 0.0061811 --*
| E(kin)+E(poten)=       910.329 E(kin)=        87.324 temperature=    127.187 |
|   E(poten)=   823.0059914       grad=    10.4878197      ANGL=    45.0044826 |
|       BOND=     1.3750771       CDIH=    35.5164510      HBDA=     1.2672397 |
|       IMPR=    75.4958427        VDW=     0.0000000   eefxpot= -2947.4485415 |
|      hbond=     0.0932326        noe=    59.7648147       tDB=  3551.9373924 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061811 --*
| E(kin)+E(poten)=       976.542 E(kin)=        87.324 temperature=    127.187 |
|   E(poten)=   889.2188320       grad=    10.5738756      ANGL=    45.1530656 |
|       BOND=     1.3750771       CDIH=    35.5164510      HBDA=     1.2672397 |
|       IMPR=    76.1237445        VDW=     0.0000000   eefxpot= -2971.9625796 |
|      hbond=     0.0932326        noe=    60.3498450       tDB=  3641.3027561 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40212 ---- delta_t= 0.0058126 --*
| E(kin)+E(poten)=       965.829 E(kin)=        78.365 temperature=    114.139 |
|   E(poten)=   887.4643644       grad=    10.7460592      ANGL=    45.8598582 |
|       BOND=     1.9111939       CDIH=    32.9656991      HBDA=     1.2125574 |
|       IMPR=    75.9885577        VDW=     0.0000000   eefxpot= -2978.3732707 |
|      hbond=     0.0922773        noe=    67.2324744       tDB=  3640.5750171 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058126 --*
| E(kin)+E(poten)=      1034.093 E(kin)=        78.365 temperature=    114.139 |
|   E(poten)=   955.7281980       grad=    10.8336090      ANGL=    46.0112598 |
|       BOND=     1.9111939       CDIH=    32.9656991      HBDA=     1.2125574 |
|       IMPR=    76.6205624        VDW=     0.0000000   eefxpot= -3003.1447061 |
|      hbond=     0.0922773        noe=    67.8905827       tDB=  3732.1687714 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40017 ---- delta_t= 0.0064345 --*
| E(kin)+E(poten)=      1010.172 E(kin)=        68.213 temperature=     99.352 |
|   E(poten)=   941.9592986       grad=    10.7194910      ANGL=    45.8664183 |
|       BOND=     1.6340704       CDIH=    37.0471703      HBDA=     0.9592156 |
|       IMPR=    79.0224515        VDW=     0.0000000   eefxpot= -2996.0321694 |
|      hbond=     0.1428926        noe=    56.9225912       tDB=  3716.3966581 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 87.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064345 --*
| E(kin)+E(poten)=      1080.122 E(kin)=        68.213 temperature=     99.352 |
|   E(poten)=  1011.9087894       grad=    10.8021477      ANGL=    46.0178439 |
|       BOND=     1.6340704       CDIH=    37.0471703      HBDA=     0.9592156 |
|       IMPR=    79.6796828        VDW=     0.0000000   eefxpot= -3020.9502313 |
|      hbond=     0.1428926        noe=    57.4798110       tDB=  3809.8983341 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40037 ---- delta_t= 0.0059674 --*
| E(kin)+E(poten)=      1062.123 E(kin)=        60.729 temperature=     88.452 |
|   E(poten)=  1001.3941812       grad=    10.7316275      ANGL=    44.7310448 |
|       BOND=     1.9523260       CDIH=    36.1874501      HBDA=     0.7976057 |
|       IMPR=    75.7387144        VDW=     0.0000000   eefxpot= -3026.2333264 |
|      hbond=     0.3746962        noe=    59.7578745       tDB=  3808.0877959 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 75.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059674 --*
| E(kin)+E(poten)=      1134.125 E(kin)=        60.729 temperature=     88.452 |
|   E(poten)=  1073.3965936       grad=    10.8184950      ANGL=    44.8787227 |
|       BOND=     1.9523260       CDIH=    36.1874501      HBDA=     0.7976057 |
|       IMPR=    76.3686412        VDW=     0.0000000   eefxpot= -3051.4028267 |
|      hbond=     0.3746962        noe=    60.3428248       tDB=  3903.8971535 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=    0.4054 ---- delta_t= 0.0057009 --*
| E(kin)+E(poten)=      1115.371 E(kin)=        50.716 temperature=     73.868 |
|   E(poten)=  1064.6547149       grad=    10.7384538      ANGL=    45.1235530 |
|       BOND=     1.9788078       CDIH=    34.2040747      HBDA=     1.4479841 |
|       IMPR=    77.4133461        VDW=     0.0000000   eefxpot= -3055.8154068 |
|      hbond=     0.3093950        noe=    54.6552540       tDB=  3905.3377068 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 62.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057009 --*
| E(kin)+E(poten)=      1189.539 E(kin)=        50.716 temperature=     73.868 |
|   E(poten)=  1138.8231473       grad=    10.8253560      ANGL=    45.2725257 |
|       BOND=     1.9788078       CDIH=    34.2040747      HBDA=     1.4479841 |
|       IMPR=    78.0571956        VDW=     0.0000000   eefxpot= -3081.2307295 |
|      hbond=     0.3093950        noe=    55.1902604       tDB=  4003.5936333 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40277 ---- delta_t=  0.005645 --*
| E(kin)+E(poten)=      1166.483 E(kin)=        44.857 temperature=     65.334 |
|   E(poten)=  1121.6259290       grad=    10.3518263      ANGL=    43.7416689 |
|       BOND=     1.3660735       CDIH=    32.3827130      HBDA=     1.2280930 |
|       IMPR=    73.7451983        VDW=     0.0000000   eefxpot= -3091.8858081 |
|      hbond=     0.0806706        noe=    62.4562964       tDB=  3998.5110233 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 50.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005645 --*
| E(kin)+E(poten)=      1242.736 E(kin)=        44.857 temperature=     65.334 |
|   E(poten)=  1197.8791451       grad=    10.4410420      ANGL=    43.8860814 |
|       BOND=     1.3660735       CDIH=    32.3827130      HBDA=     1.2280930 |
|       IMPR=    74.3585458        VDW=     0.0000000   eefxpot= -3117.6013868 |
|      hbond=     0.0806706        noe=    63.0676766       tDB=  4099.1106780 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40311 ---- delta_t= 0.0056458 --*
| E(kin)+E(poten)=      1224.789 E(kin)=        35.437 temperature=     51.614 |
|   E(poten)=  1189.3514800       grad=    10.3627819      ANGL=    43.7553694 |
|       BOND=     1.3650178       CDIH=    37.8947202      HBDA=     1.0305157 |
|       IMPR=    71.1422892        VDW=     0.0000000   eefxpot= -3120.5596960 |
|      hbond=     0.1084940        noe=    57.1260679       tDB=  4097.4887018 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 37.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056458 --*
| E(kin)+E(poten)=      1303.220 E(kin)=        35.437 temperature=     51.614 |
|   E(poten)=  1267.7827653       grad=    10.4482501      ANGL=    43.8998230 |
|       BOND=     1.3650178       CDIH=    37.8947202      HBDA=     1.0305157 |
|       IMPR=    71.7339824        VDW=     0.0000000   eefxpot= -3146.5135153 |
|      hbond=     0.1084940        noe=    57.6852478       tDB=  4200.5784797 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40136 ---- delta_t= 0.0058834 --*
| E(kin)+E(poten)=      1284.617 E(kin)=        25.300 temperature=     36.850 |
|   E(poten)=  1259.3175226       grad=    10.3130517      ANGL=    44.8537473 |
|       BOND=     1.7506253       CDIH=    33.5065380      HBDA=     1.2379472 |
|       IMPR=    69.1867921        VDW=     0.0000000   eefxpot= -3143.4590986 |
|      hbond=     0.1314750        noe=    60.0421368       tDB=  4192.0673596 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 25.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058834 --*
| E(kin)+E(poten)=      1365.254 E(kin)=        25.300 temperature=     36.850 |
|   E(poten)=  1339.9544763       grad=    10.3990595      ANGL=    45.0018303 |
|       BOND=     1.7506253       CDIH=    33.5065380      HBDA=     1.2379472 |
|       IMPR=    69.7622258        VDW=     0.0000000   eefxpot= -3169.6035736 |
|      hbond=     0.1314750        noe=    60.6298829       tDB=  4297.5375255 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40327 ---- delta_t= 0.0058185 --*
| E(kin)+E(poten)=      1347.322 E(kin)=        17.493 temperature=     25.478 |
|   E(poten)=  1329.8287761       grad=    10.4999385      ANGL=    43.9995390 |
|       BOND=     1.3959260       CDIH=    36.9385078      HBDA=     1.2648002 |
|       IMPR=    72.3151837        VDW=     0.0000000   eefxpot= -3177.5662223 |
|      hbond=     0.1259732        noe=    60.4482794       tDB=  4290.9067890 |
*------------------------------------------------------------------------------*
ponderosax.py(297):     protocol.initMinimize(dyn,printInterval=400)
ponderosax.py(298):     dyn.run()
*-- POWELL ------ step=      0 --- stepsize=   0.00582 --- energy evals=    2 -*
|   E(poten)=  1329.8287761       grad=    10.4999385      ANGL=    43.9995390 |
|       BOND=     1.3959260       CDIH=    36.9385078      HBDA=     1.2648002 |
|       IMPR=    72.3151837        VDW=     0.0000000   eefxpot= -3177.5662223 |
|      hbond=     0.1259732        noe=    60.4482794       tDB=  4290.9067890 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    400 --- stepsize=   0.00582 --- energy evals=  810 -*
|   E(poten)=  1307.7384886       grad=    10.1865911      ANGL=    43.0283418 |
|       BOND=     1.6263156       CDIH=    34.3496125      HBDA=     1.1494394 |
|       IMPR=    69.8835918        VDW=     0.0000000   eefxpot= -3184.2935289 |
|      hbond=     0.1092403        noe=    58.7976944       tDB=  4283.0877817 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    500 --- stepsize=   0.00582 --- energy evals=  202 -*
|   E(poten)=  1306.3039455       grad=    10.1927375      ANGL=    43.2262454 |
|       BOND=     1.6471588       CDIH=    33.9037012      HBDA=     1.0798887 |
|       IMPR=    69.2716425        VDW=     0.0000000   eefxpot= -3185.6120614 |
|      hbond=     0.0918307        noe=    59.1133354       tDB=  4283.5822042 |
*------------------------------------------------------------------------------*
ponderosax.py(301):     protocol.initMinimize(minc,potList=potList,dEPred=10)
ponderosax.py(302):     minc.run()
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=  1306.3039455       grad=    10.1927375      ANGL=    43.2262454 |
|       BOND=     1.6471588       CDIH=    33.9037012      HBDA=     1.0798887 |
|       IMPR=    69.2716425        VDW=     0.0000000   eefxpot= -3185.6120614 |
|      hbond=     0.0918307        noe=    59.1133354       tDB=  4283.5822042 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     10 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1200.0874520       grad=     2.9311476      ANGL=    77.2790528 |
|       BOND=    16.6230932       CDIH=    20.7960220      HBDA=     0.5081888 |
|       IMPR=    30.5261554        VDW=     0.0000000   eefxpot= -3257.6218275 |
|      hbond=     0.0179894        noe=    41.5666392       tDB=  4270.3921387 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     20 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1173.8502712       grad=     2.1459641      ANGL=    84.1635394 |
|       BOND=    15.9072175       CDIH=    19.3682809      HBDA=     0.4338523 |
|       IMPR=    27.8197210        VDW=     0.0000000   eefxpot= -3278.8633626 |
|      hbond=     0.0157154        noe=    38.1832338       tDB=  4266.8220736 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     30 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1160.8153838       grad=     1.6259557      ANGL=    90.7624920 |
|       BOND=    18.8589066       CDIH=    18.5232809      HBDA=     0.4465285 |
|       IMPR=    26.8729605        VDW=     0.0000000   eefxpot= -3294.6077864 |
|      hbond=     0.0245002        noe=    37.5712777       tDB=  4262.3632238 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     40 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1152.2978472       grad=     1.1720767      ANGL=    95.5960626 |
|       BOND=    18.6917902       CDIH=    18.6606161      HBDA=     0.4499806 |
|       IMPR=    26.3691613        VDW=     0.0000000   eefxpot= -3303.7546335 |
|      hbond=     0.0357992        noe=    37.7395737       tDB=  4258.5094969 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1146.1588844       grad=     1.0202666      ANGL=    98.5937107 |
|       BOND=    17.8011885       CDIH=    18.0141074      HBDA=     0.4343248 |
|       IMPR=    25.4745237        VDW=     0.0000000   eefxpot= -3307.4862542 |
|      hbond=     0.0301272        noe=    37.9568437       tDB=  4255.3403126 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     60 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1142.0118137       grad=     0.9225845      ANGL=   101.2056357 |
|       BOND=    17.9485822       CDIH=    17.2746299      HBDA=     0.4510833 |
|       IMPR=    25.8629712        VDW=     0.0000000   eefxpot= -3311.4485240 |
|      hbond=     0.0264647        noe=    38.1527239       tDB=  4252.5382469 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     70 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1138.6212603       grad=     0.7281479      ANGL=   103.0904045 |
|       BOND=    17.6563056       CDIH=    16.5219501      HBDA=     0.5192632 |
|       IMPR=    26.3970778        VDW=     0.0000000   eefxpot= -3314.5161189 |
|      hbond=     0.0236920        noe=    38.8265834       tDB=  4250.1021027 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     80 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1135.8805895       grad=     0.7121715      ANGL=   104.6299133 |
|       BOND=    17.7345360       CDIH=    15.9906407      HBDA=     0.5515422 |
|       IMPR=    26.4727474        VDW=     0.0000000   eefxpot= -3316.3583812 |
|      hbond=     0.0173042        noe=    38.9837507       tDB=  4247.8585363 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     90 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1133.6586507       grad=     0.6904458      ANGL=   105.7912773 |
|       BOND=    17.6986864       CDIH=    16.0935896      HBDA=     0.5706105 |
|       IMPR=    27.1284173        VDW=     0.0000000   eefxpot= -3318.4367662 |
|      hbond=     0.0163667        noe=    38.9794445       tDB=  4245.8170246 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    100 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1131.8596116       grad=     0.5471322      ANGL=   106.2800258 |
|       BOND=    18.0120178       CDIH=    16.0689195      HBDA=     0.5719697 |
|       IMPR=    26.9254034        VDW=     0.0000000   eefxpot= -3319.9503997 |
|      hbond=     0.0169801        noe=    39.3203365       tDB=  4244.6143585 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    110 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1130.3356531       grad=     0.6462112      ANGL=   107.1276110 |
|       BOND=    18.1076108       CDIH=    15.5103757      HBDA=     0.5607956 |
|       IMPR=    26.8517447        VDW=     0.0000000   eefxpot= -3321.1788978 |
|      hbond=     0.0177737        noe=    39.3018612       tDB=  4244.0367781 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    120 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1128.9936367       grad=     0.5168590      ANGL=   107.8304789 |
|       BOND=    18.4070419       CDIH=    15.0460181      HBDA=     0.5410007 |
|       IMPR=    27.1249594        VDW=     0.0000000   eefxpot= -3322.6271407 |
|      hbond=     0.0177379        noe=    39.4820240       tDB=  4243.1715166 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    130 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1128.0061977       grad=     0.4880967      ANGL=   108.5874979 |
|       BOND=    18.3083040       CDIH=    14.9024506      HBDA=     0.5386753 |
|       IMPR=    27.4283434        VDW=     0.0000000   eefxpot= -3323.3822617 |
|      hbond=     0.0181210        noe=    39.1469961       tDB=  4242.4580710 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    140 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1127.1467474       grad=     0.4496827      ANGL=   109.1618361 |
|       BOND=    18.3376106       CDIH=    14.5379055      HBDA=     0.5696587 |
|       IMPR=    27.7278740        VDW=     0.0000000   eefxpot= -3323.9817733 |
|      hbond=     0.0241027        noe=    39.0565411       tDB=  4241.7129920 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    150 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1126.3309841       grad=     0.4501716      ANGL=   109.6476570 |
|       BOND=    18.2631296       CDIH=    14.3749112      HBDA=     0.6039799 |
|       IMPR=    27.9562323        VDW=     0.0000000   eefxpot= -3324.8446809 |
|      hbond=     0.0313428        noe=    39.1446504       tDB=  4241.1537618 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    160 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1125.6203817       grad=     0.3642137      ANGL=   110.1324842 |
|       BOND=    18.2138057       CDIH=    14.3853999      HBDA=     0.5996929 |
|       IMPR=    28.1212583        VDW=     0.0000000   eefxpot= -3325.8339618 |
|      hbond=     0.0320351        noe=    39.3668432       tDB=  4240.6028242 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    170 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1125.0555141       grad=     0.3961415      ANGL=   110.3234185 |
|       BOND=    18.2022858       CDIH=    14.4547707      HBDA=     0.6279891 |
|       IMPR=    28.0690017        VDW=     0.0000000   eefxpot= -3326.1773124 |
|      hbond=     0.0415723        noe=    39.4292960       tDB=  4240.0844924 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    180 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1124.4977699       grad=     0.3477700      ANGL=   110.5947216 |
|       BOND=    18.4424233       CDIH=    14.3207969      HBDA=     0.6734400 |
|       IMPR=    28.0759276        VDW=     0.0000000   eefxpot= -3326.6165884 |
|      hbond=     0.0532047        noe=    39.5457174       tDB=  4239.4081267 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    190 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1123.9767446       grad=     0.3269208      ANGL=   110.9503703 |
|       BOND=    18.3242272       CDIH=    14.2474763      HBDA=     0.7144834 |
|       IMPR=    28.1013671        VDW=     0.0000000   eefxpot= -3327.0280441 |
|      hbond=     0.0613858        noe=    39.9041076       tDB=  4238.7013709 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    200 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1123.5288612       grad=     0.3602319      ANGL=   111.0084181 |
|       BOND=    18.2964440       CDIH=    14.2302387      HBDA=     0.7330751 |
|       IMPR=    28.1986958        VDW=     0.0000000   eefxpot= -3327.2125341 |
|      hbond=     0.0644167        noe=    39.8238003       tDB=  4238.3863064 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    210 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1123.0760967       grad=     0.3692097      ANGL=   111.9579591 |
|       BOND=    18.4496528       CDIH=    14.0549891      HBDA=     0.7377848 |
|       IMPR=    28.1289805        VDW=     0.0000000   eefxpot= -3327.9767612 |
|      hbond=     0.0608396        noe=    39.4168671       tDB=  4238.2457849 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    220 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1122.6445200       grad=     0.3050160      ANGL=   113.1574976 |
|       BOND=    18.5534402       CDIH=    13.8421318      HBDA=     0.7395717 |
|       IMPR=    28.0343964        VDW=     0.0000000   eefxpot= -3329.0218885 |
|      hbond=     0.0591777        noe=    39.0072831       tDB=  4238.2729101 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    230 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1122.2653604       grad=     0.2726434      ANGL=   113.6240092 |
|       BOND=    18.7012197       CDIH=    13.6712337      HBDA=     0.7249698 |
|       IMPR=    28.2386484        VDW=     0.0000000   eefxpot= -3329.9514260 |
|      hbond=     0.0590648        noe=    38.9740851       tDB=  4238.2235556 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    240 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1121.8986274       grad=     0.2537807      ANGL=   113.8070549 |
|       BOND=    18.8040361       CDIH=    13.6818562      HBDA=     0.7043159 |
|       IMPR=    28.1794045        VDW=     0.0000000   eefxpot= -3330.5417195 |
|      hbond=     0.0524626        noe=    39.0687831       tDB=  4238.1424337 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    250 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1121.5720106       grad=     0.2594752      ANGL=   114.3065850 |
|       BOND=    18.7894088       CDIH=    13.5953171      HBDA=     0.6947371 |
|       IMPR=    27.8670273        VDW=     0.0000000   eefxpot= -3331.1161689 |
|      hbond=     0.0484793        noe=    39.2810814       tDB=  4238.1055436 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    260 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1121.2610350       grad=     0.2826056      ANGL=   114.7180885 |
|       BOND=    18.8163283       CDIH=    13.4336970      HBDA=     0.6956917 |
|       IMPR=    27.9491117        VDW=     0.0000000   eefxpot= -3331.9328645 |
|      hbond=     0.0487513        noe=    39.3690967       tDB=  4238.1631343 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    270 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1120.9140779       grad=     0.2560070      ANGL=   114.7910627 |
|       BOND=    18.8094600       CDIH=    13.4604821      HBDA=     0.7085489 |
|       IMPR=    28.0985634        VDW=     0.0000000   eefxpot= -3332.1376429 |
|      hbond=     0.0553305        noe=    39.0819929       tDB=  4238.0462803 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    280 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1120.5570606       grad=     0.2931892      ANGL=   114.8571926 |
|       BOND=    18.7908624       CDIH=    13.5803411      HBDA=     0.7252958 |
|       IMPR=    28.0542999        VDW=     0.0000000   eefxpot= -3332.0519152 |
|      hbond=     0.0643449        noe=    38.6238581       tDB=  4237.9127811 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    290 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1120.2662310       grad=     0.3037930      ANGL=   114.9581205 |
|       BOND=    18.7699316       CDIH=    13.5276237      HBDA=     0.7519011 |
|       IMPR=    28.1314778        VDW=     0.0000000   eefxpot= -3332.0676879 |
|      hbond=     0.0705431        noe=    38.3850211       tDB=  4237.7393001 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    300 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1119.9443632       grad=     0.2961105      ANGL=   115.0112262 |
|       BOND=    18.8436465       CDIH=    13.3625523      HBDA=     0.7645174 |
|       IMPR=    28.1735827        VDW=     0.0000000   eefxpot= -3332.2620495 |
|      hbond=     0.0749152        noe=    38.4556150       tDB=  4237.5203574 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    310 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1119.6494343       grad=     0.2765595      ANGL=   115.0717036 |
|       BOND=    18.7979665       CDIH=    13.3166100      HBDA=     0.7714195 |
|       IMPR=    28.1405021        VDW=     0.0000000   eefxpot= -3332.4181865 |
|      hbond=     0.0797304        noe=    38.5986000       tDB=  4237.2910886 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    320 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1119.3561574       grad=     0.2604023      ANGL=   115.3269189 |
|       BOND=    18.7848419       CDIH=    13.2043082      HBDA=     0.7832226 |
|       IMPR=    28.1876451        VDW=     0.0000000   eefxpot= -3332.4199927 |
|      hbond=     0.0877938        noe=    38.5027783       tDB=  4236.8986413 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    330 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1119.0552121       grad=     0.2758962      ANGL=   115.6847668 |
|       BOND=    18.7631404       CDIH=    13.1983622      HBDA=     0.7887228 |
|       IMPR=    28.3100244        VDW=     0.0000000   eefxpot= -3332.6361879 |
|      hbond=     0.0896053        noe=    38.4326694       tDB=  4236.4241088 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    340 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1118.7660419       grad=     0.2621059      ANGL=   116.2301711 |
|       BOND=    18.7203332       CDIH=    13.1942747      HBDA=     0.7982963 |
|       IMPR=    28.4697697        VDW=     0.0000000   eefxpot= -3332.9432407 |
|      hbond=     0.0893739        noe=    38.0291364       tDB=  4236.1779274 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    350 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1118.5296982       grad=     0.2598790      ANGL=   116.5787941 |
|       BOND=    18.7746218       CDIH=    13.1544054      HBDA=     0.8019940 |
|       IMPR=    28.4290431        VDW=     0.0000000   eefxpot= -3333.2439537 |
|      hbond=     0.0893266        noe=    37.8146597       tDB=  4236.1308073 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    360 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1118.2457642       grad=     0.2854080      ANGL=   117.0738565 |
|       BOND=    18.8386505       CDIH=    13.0534239      HBDA=     0.8066818 |
|       IMPR=    28.5262513        VDW=     0.0000000   eefxpot= -3333.8822181 |
|      hbond=     0.0901116        noe=    37.6678825       tDB=  4236.0711241 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    370 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1117.9073810       grad=     0.2805734      ANGL=   117.4746458 |
|       BOND=    18.8708265       CDIH=    12.9685574      HBDA=     0.7862335 |
|       IMPR=    28.6709955        VDW=     0.0000000   eefxpot= -3334.6166964 |
|      hbond=     0.0922080        noe=    37.8519975       tDB=  4235.8086132 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    380 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1117.4992676       grad=     0.3240692      ANGL=   117.7211832 |
|       BOND=    18.8982421       CDIH=    12.9907377      HBDA=     0.7665821 |
|       IMPR=    28.6549425        VDW=     0.0000000   eefxpot= -3335.1499241 |
|      hbond=     0.0932877        noe=    37.9021318       tDB=  4235.6220847 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    390 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1117.0139341       grad=     0.3196941      ANGL=   118.1773716 |
|       BOND=    19.0567766       CDIH=    12.8811686      HBDA=     0.7436219 |
|       IMPR=    28.7402556        VDW=     0.0000000   eefxpot= -3335.8026373 |
|      hbond=     0.0896935        noe=    37.8568959       tDB=  4235.2707877 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    400 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1116.5387072       grad=     0.3133796      ANGL=   118.9190054 |
|       BOND=    18.9974162       CDIH=    12.7730592      HBDA=     0.7405865 |
|       IMPR=    28.9289352        VDW=     0.0000000   eefxpot= -3336.4138673 |
|      hbond=     0.0902101        noe=    37.7726749       tDB=  4234.7306869 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    410 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1116.1011565       grad=     0.2816071      ANGL=   119.8654103 |
|       BOND=    18.8319802       CDIH=    12.8245199      HBDA=     0.7485557 |
|       IMPR=    29.0204306        VDW=     0.0000000   eefxpot= -3336.8571936 |
|      hbond=     0.1056989        noe=    37.6466392       tDB=  4233.9151154 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    420 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1115.7454488       grad=     0.3084181      ANGL=   120.5121486 |
|       BOND=    18.7603347       CDIH=    12.7634163      HBDA=     0.7534123 |
|       IMPR=    29.1877325        VDW=     0.0000000   eefxpot= -3336.9572440 |
|      hbond=     0.1155977        noe=    37.6028807       tDB=  4233.0071699 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    430 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1115.2204294       grad=     0.4137284      ANGL=   121.7409624 |
|       BOND=    18.9304691       CDIH=    12.6586431      HBDA=     0.7547941 |
|       IMPR=    29.1258750        VDW=     0.0000000   eefxpot= -3337.0505105 |
|      hbond=     0.1256707        noe=    37.4411945       tDB=  4231.4933309 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    440 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1114.4673575       grad=     0.4099461      ANGL=   122.8713975 |
|       BOND=    19.1610622       CDIH=    12.5444352      HBDA=     0.7328638 |
|       IMPR=    29.2852919        VDW=     0.0000000   eefxpot= -3336.9388798 |
|      hbond=     0.1312007        noe=    37.3082629       tDB=  4229.3717231 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    450 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1113.9807840       grad=     0.2804230      ANGL=   123.3152485 |
|       BOND=    18.9873771       CDIH=    12.5225747      HBDA=     0.7384526 |
|       IMPR=    29.3748778        VDW=     0.0000000   eefxpot= -3336.0587395 |
|      hbond=     0.1364308        noe=    37.3774126       tDB=  4227.5871495 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    460 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1113.5231021       grad=     0.3265854      ANGL=   123.6371268 |
|       BOND=    18.9035990       CDIH=    12.4437679      HBDA=     0.7406507 |
|       IMPR=    29.4461005        VDW=     0.0000000   eefxpot= -3334.7498041 |
|      hbond=     0.1409069        noe=    37.2716937       tDB=  4225.6890607 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    470 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1113.1304923       grad=     0.3178823      ANGL=   123.7894769 |
|       BOND=    18.8115121       CDIH=    12.3179474      HBDA=     0.7486924 |
|       IMPR=    29.6140405        VDW=     0.0000000   eefxpot= -3333.6142880 |
|      hbond=     0.1407375        noe=    37.2287820       tDB=  4224.0935915 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    480 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1112.6037116       grad=     0.3898527      ANGL=   123.9632665 |
|       BOND=    19.0064912       CDIH=    12.3350503      HBDA=     0.7590230 |
|       IMPR=    29.6747060        VDW=     0.0000000   eefxpot= -3333.6985153 |
|      hbond=     0.1400789        noe=    37.1681217       tDB=  4223.2554894 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    490 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1111.7763569       grad=     0.5405514      ANGL=   123.6312972 |
|       BOND=    19.0428988       CDIH=    12.2195356      HBDA=     0.7319636 |
|       IMPR=    29.6176668        VDW=     0.0000000   eefxpot= -3333.6047485 |
|      hbond=     0.1300144        noe=    37.3763608       tDB=  4222.6313682 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    500 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1110.8057082       grad=     0.4221761      ANGL=   122.4969975 |
|       BOND=    18.9006576       CDIH=    11.9693283      HBDA=     0.7062632 |
|       IMPR=    29.5917219        VDW=     0.0000000   eefxpot= -3333.2280570 |
|      hbond=     0.1208150        noe=    37.5423458       tDB=  4222.7056359 |
*------------------------------------------------------------------------------*
ponderosax.py(304):     pass
StructureLoop: calculating structure 4
ponderosax.py(244):     from monteCarlo import randomizeTorsions
ponderosax.py(245):     randomizeTorsions(dyn)
ponderosax.py(246):     protocol.fixupCovalentGeom(maxIters=100,useVDW=1)
ponderosax.py(250):     if os.path.exists("aco.tbl"):
ponderosax.py(251):         from torsionTools import setTorsionsFromTable
ponderosax.py(252):         setTorsionsFromTable("aco.tbl")
ponderosax.py(255):     from simulationTools import InitialParams
ponderosax.py(256):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(257):     InitialParams( highTempParams )
[stdin](1): execfile('./ponderosax.py')
__main__(2): ??
__main__(3): ??
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(260):     protocol.initMinimize(dyn,potList=potList,
ponderosax.py(261):                           numSteps=50,printInterval=25)
ponderosax.py(262):     dyn.run()
*-- POWELL ------ step=      0 --- stepsize=   0.00582 --- energy evals=    2 -*
|   E(poten)= 15142.6214839       grad=    27.9335372      ANGL=    18.7859980 |
|       BOND=     0.0000000       CDIH=  1874.8345818      HBDA=     0.0023971 |
|       IMPR=     0.0000002        VDW=  1039.5522517   eefxpot=     0.0000000 |
|      hbond=     1.5705094        noe= 12202.3693035       tDB=     5.5064420 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     25 --- stepsize=   0.00582 --- energy evals=   65 -*
|   E(poten)=  2798.7207741       grad=    12.7682340      ANGL=    18.7826678 |
|       BOND=     0.3751501       CDIH=   298.6049857      HBDA=     3.6257617 |
|       IMPR=    29.7592494        VDW=  1105.3235924   eefxpot=     0.0000000 |
|      hbond=     4.2577561        noe=  1332.4238267       tDB=     5.5677842 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.00582 --- energy evals=   51 -*
|   E(poten)=  2113.6107888       grad=     3.5792654      ANGL=    18.7921866 |
|       BOND=     0.1028507       CDIH=     0.5402683      HBDA=     1.1789132 |
|       IMPR=    48.1629330        VDW=  1139.8525487   eefxpot=     0.0000000 |
|      hbond=     6.1837987        noe=   893.2048600       tDB=     5.5924297 |
*------------------------------------------------------------------------------*
ponderosax.py(265):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(266):                           initVelocities=1,finalTime=1000,numSteps=10000,printInterval=2000)
ponderosax.py(267):     dyn.setETolerance(init_t/100) # used to det. stepsize. default: temp/1000
ponderosax.py(268):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      4525.243 E(kin)=      2411.632 temperature=   3512.557 |
|   E(poten)=  2113.6107888       grad=     3.5792654      ANGL=    18.7921866 |
|       BOND=     0.1028507       CDIH=     0.5402683      HBDA=     1.1789132 |
|       IMPR=    48.1629330        VDW=  1139.8525487   eefxpot=     0.0000000 |
|      hbond=     6.1837987        noe=   893.2048600       tDB=     5.5924297 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   2000 ---- time=    18.464 ---- delta_t= 0.0083662 --*
| E(kin)+E(poten)=      4053.819 E(kin)=      2411.752 temperature=   3512.732 |
|   E(poten)=  1642.0663492       grad=     9.0218573      ANGL=    63.4341019 |
|       BOND=     2.4255941       CDIH=    51.1662401      HBDA=     1.6892048 |
|       IMPR=   182.1099583        VDW=   759.6541947   eefxpot=     0.0000000 |
|      hbond=     3.4511523        noe=   572.5017219       tDB=     5.6341810 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   4000 ---- time=     35.35 ---- delta_t= 0.0087984 --*
| E(kin)+E(poten)=      4261.503 E(kin)=      2429.551 temperature=   3538.656 |
|   E(poten)=  1831.9520747       grad=     9.5901337      ANGL=    50.0407012 |
|       BOND=     4.2978380       CDIH=    84.4449321      HBDA=     0.4012913 |
|       IMPR=   256.5120298        VDW=   758.6092871   eefxpot=     0.0000000 |
|      hbond=     0.9289140        noe=   671.0774000       tDB=     5.6396813 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   6000 ---- time=    51.779 ---- delta_t= 0.0083794 --*
| E(kin)+E(poten)=      4175.773 E(kin)=      2404.117 temperature=   3501.611 |
|   E(poten)=  1771.6565426       grad=     8.4631939      ANGL=    42.1618536 |
|       BOND=     6.1816386       CDIH=    52.2687027      HBDA=     3.2031231 |
|       IMPR=   183.7876634        VDW=   924.0167084   eefxpot=     0.0000000 |
|      hbond=    26.2051780        noe=   528.2576615       tDB=     5.5740133 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   8000 ---- time=    68.927 ---- delta_t= 0.0084085 --*
| E(kin)+E(poten)=      4036.646 E(kin)=      2407.087 temperature=   3505.937 |
|   E(poten)=  1629.5591587       grad=     7.6133573      ANGL=    29.1737181 |
|       BOND=     4.2760355       CDIH=    44.4147420      HBDA=     2.5783677 |
|       IMPR=   185.1583706        VDW=   859.8481668   eefxpot=     0.0000000 |
|      hbond=     2.2331728        noe=   496.3174327       tDB=     5.5591527 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=  10000 ---- time=     86.07 ---- delta_t= 0.0080094 --*
| E(kin)+E(poten)=      4016.119 E(kin)=      2434.095 temperature=   3545.274 |
|   E(poten)=  1582.0248907       grad=     6.9525567      ANGL=    33.5382659 |
|       BOND=     3.5950312       CDIH=    43.3612263      HBDA=     1.1585058 |
|       IMPR=   167.1427837        VDW=   727.8762640   eefxpot=     0.0000000 |
|      hbond=     3.3413053        noe=   596.3739989       tDB=     5.6375097 |
*------------------------------------------------------------------------------*
ponderosax.py(271):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,
ponderosax.py(272):                           finalTime=40,numSteps=400,printInterval=200)
ponderosax.py(273):     protocol.initNBond()
ponderosax.py(274):     dyn.setETolerance( init_t/100 )
ponderosax.py(275):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=     89504.609 E(kin)=      2434.095 temperature=   3545.274 |
|   E(poten)= 87070.5147753       grad=   122.9081519      ANGL=    33.5382659 |
|       BOND=     3.5950312       CDIH=    43.3612263      HBDA=     1.1585058 |
|       IMPR=   167.1427837        VDW= 86216.3661486   eefxpot=     0.0000000 |
|      hbond=     3.3413053        noe=   596.3739989       tDB=     5.6375097 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    200 ---- time=   0.86028 ---- delta_t= 0.0086804 --*
| E(kin)+E(poten)=     10741.880 E(kin)=      2480.864 temperature=   3613.394 |
|   E(poten)=  8261.0161136       grad=    38.4534003      ANGL=    30.1942032 |
|       BOND=     5.2964064       CDIH=   348.4623836      HBDA=     0.0876722 |
|       IMPR=   847.5996116        VDW=  5898.2706224   eefxpot=     0.0000000 |
|      hbond=    65.6475897        noe=  1060.0738933       tDB=     5.3837312 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    400 ---- time=    3.0198 ---- delta_t=  0.011047 --*
| E(kin)+E(poten)=     10048.187 E(kin)=      2346.776 temperature=   3418.094 |
|   E(poten)=  7701.4103710       grad=    36.7979114      ANGL=    38.5863001 |
|       BOND=     9.7600476       CDIH=   280.2163453      HBDA=     0.0516450 |
|       IMPR=   596.5801561        VDW=  5335.7062168   eefxpot=     0.0000000 |
|      hbond=    21.4868405        noe=  1413.7305661       tDB=     5.2922535 |
*------------------------------------------------------------------------------*
ponderosax.py(278):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(281):     protocol.initDynamics(dyn,potList=potList,bathTemp=init_t,initVelocities=1,
ponderosax.py(282):                           finalTime=30,numSteps=30000,printInterval=2000)
ponderosax.py(283):     dyn.setETolerance( init_t/100 )
ponderosax.py(284):     dyn.run()
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      4295.631 E(kin)=      2216.645 temperature=   3228.558 |
|   E(poten)=  2078.9861364       grad=    16.6858447      ANGL=    38.5863001 |
|       BOND=     9.7600476       CDIH=   280.2163453      HBDA=     0.0516450 |
|       IMPR=   596.5801561        VDW=     0.0000000   eefxpot=  -286.7180178 |
|      hbond=    21.4868405        noe=  1413.7305661       tDB=     5.2922535 |
*------------------------------------------------------------------------------*
InternalDynamics::step: large timestep detected. Halving.
*--- Dynamics ---- step=   2000 ---- time=    18.608 ---- delta_t=  0.010839 --*
| E(kin)+E(poten)=      3334.325 E(kin)=      2434.429 temperature=   3545.760 |
|   E(poten)=   899.8963118       grad=    10.2058808      ANGL=    52.6621702 |
|       BOND=     5.5882488       CDIH=    70.2514612      HBDA=     0.0038886 |
|       IMPR=   225.1033645        VDW=     0.0000000   eefxpot=   -85.3884342 |
|      hbond=     1.0243889        noe=   625.2856433       tDB=     5.3655805 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=   3186 ---- time=    30.007 ---- delta_t= 0.0082467 --*
| E(kin)+E(poten)=      3548.910 E(kin)=      2425.204 temperature=   3532.325 |
|   E(poten)=  1123.7062720       grad=    11.8752649      ANGL=    53.4210985 |
|       BOND=     7.7168228       CDIH=   145.4090370      HBDA=     0.6331987 |
|       IMPR=   312.1173406        VDW=     0.0000000   eefxpot=   -82.8771384 |
|      hbond=     3.6676033        noe=   678.1774900       tDB=     5.4408195 |
*------------------------------------------------------------------------------*
ponderosax.py(287):     InitialParams( rampedParams )
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
ponderosax.py(290):     protocol.initDynamics(dyn,potList=potList,
ponderosax.py(291):                           finalTime=0.4,numSteps=200,printInterval=200)
ponderosax.py(294):     cool.run()
AnnealLoop: current temperature: 3500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=     0.001 --*
| E(kin)+E(poten)=      3548.910 E(kin)=      2425.204 temperature=   3532.325 |
|   E(poten)=  1123.7062720       grad=    11.8752649      ANGL=    53.4210985 |
|       BOND=     7.7168228       CDIH=   145.4090370      HBDA=     0.6331987 |
|       IMPR=   312.1173406        VDW=     0.0000000   eefxpot=   -82.8771384 |
|      hbond=     3.6676033        noe=   678.1774900       tDB=     5.4408195 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=    113 ---- time=   0.40134 ---- delta_t= 0.0048638 --*
| E(kin)+E(poten)=      3405.864 E(kin)=      2412.640 temperature=   3514.026 |
|   E(poten)=   993.2239848       grad=     9.9397578      ANGL=    59.8874075 |
|       BOND=    10.4700846       CDIH=    34.9750661      HBDA=     0.0669350 |
|       IMPR=   298.4437049        VDW=     0.0000000   eefxpot=  -177.9030614 |
|      hbond=     1.9519158        noe=   759.9945853       tDB=     5.3373471 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0048638 --*
| E(kin)+E(poten)=      3414.638 E(kin)=      2412.640 temperature=   3514.026 |
|   E(poten)=  1001.9981116       grad=     9.9772449      ANGL=    60.0851257 |
|       BOND=    10.4700846       CDIH=    34.9750661      HBDA=     0.0669350 |
|       IMPR=   300.9258612        VDW=     0.0000000   eefxpot=  -179.3826812 |
|      hbond=     1.9519158        noe=   767.4341723       tDB=     5.4716321 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     93 ---- time=   0.40154 ---- delta_t= 0.0046851 --*
| E(kin)+E(poten)=      3448.990 E(kin)=      2391.309 temperature=   3482.956 |
|   E(poten)=  1057.6815379       grad=    10.6252124      ANGL=    70.2165589 |
|       BOND=    15.0340673       CDIH=    54.9140330      HBDA=     0.9692119 |
|       IMPR=   269.5332237        VDW=     0.0000000   eefxpot=  -141.2702897 |
|      hbond=     1.3865338        noe=   781.3620480       tDB=     5.5361511 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0046851 --*
| E(kin)+E(poten)=      3458.077 E(kin)=      2391.309 temperature=   3482.956 |
|   E(poten)=  1066.7678744       grad=    10.6611009      ANGL=    70.4483684 |
|       BOND=    15.0340673       CDIH=    54.9140330      HBDA=     0.9692119 |
|       IMPR=   271.7748854        VDW=     0.0000000   eefxpot=  -142.4452106 |
|      hbond=     1.3865338        noe=   789.0105500       tDB=     5.6754352 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     83 ---- time=   0.40275 ---- delta_t= 0.0058479 --*
| E(kin)+E(poten)=      3424.473 E(kin)=      2371.409 temperature=   3453.972 |
|   E(poten)=  1053.0639754       grad=    10.9783069      ANGL=    74.6814297 |
|       BOND=     9.4183427       CDIH=    77.5006798      HBDA=     0.9539234 |
|       IMPR=   277.7786150        VDW=     0.0000000   eefxpot=  -170.9820008 |
|      hbond=     1.5855766        noe=   776.5095139       tDB=     5.6178951 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058479 --*
| E(kin)+E(poten)=      3433.350 E(kin)=      2371.409 temperature=   3453.972 |
|   E(poten)=  1061.9412974       grad=    11.0128217      ANGL=    74.9279841 |
|       BOND=     9.4183427       CDIH=    77.5006798      HBDA=     0.9539234 |
|       IMPR=   280.0889219        VDW=     0.0000000   eefxpot=  -172.4040717 |
|      hbond=     1.5855766        noe=   784.1107017       tDB=     5.7592390 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     86 ---- time=   0.40172 ---- delta_t=  0.005112 --*
| E(kin)+E(poten)=      3414.946 E(kin)=      2360.283 temperature=   3437.766 |
|   E(poten)=  1054.6635371       grad=    11.6500931      ANGL=    93.1481508 |
|       BOND=     2.3401052       CDIH=    65.2431052      HBDA=     4.8466166 |
|       IMPR=   266.0774439        VDW=     0.0000000   eefxpot=  -155.0294404 |
|      hbond=     4.9882514        noe=   767.2086442       tDB=     5.8406602 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005112 --*
| E(kin)+E(poten)=      3423.834 E(kin)=      2360.283 temperature=   3437.766 |
|   E(poten)=  1063.5516626       grad=    11.6903888      ANGL=    93.4556741 |
|       BOND=     2.3401052       CDIH=    65.2431052      HBDA=     4.8466166 |
|       IMPR=   268.2906053        VDW=     0.0000000   eefxpot=  -156.3189340 |
|      hbond=     4.9882514        noe=   774.7186314       tDB=     5.9876074 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40488 ---- delta_t= 0.0062817 --*
| E(kin)+E(poten)=      3355.748 E(kin)=      2393.285 temperature=   3485.834 |
|   E(poten)=   962.4633080       grad=    10.2456507      ANGL=    37.9198500 |
|       BOND=    15.8304942       CDIH=    88.1267166      HBDA=     0.0001776 |
|       IMPR=   217.8433417        VDW=     0.0000000   eefxpot=  -126.0027548 |
|      hbond=     0.7656180        noe=   722.0308742       tDB=     5.9489904 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062817 --*
| E(kin)+E(poten)=      3363.854 E(kin)=      2393.285 temperature=   3485.834 |
|   E(poten)=   970.5696376       grad=    10.2704435      ANGL=    38.0450399 |
|       BOND=    15.8304942       CDIH=    88.1267166      HBDA=     0.0001776 |
|       IMPR=   219.6551097        VDW=     0.0000000   eefxpot=  -127.0506994 |
|      hbond=     0.7656180        noe=   729.0985177       tDB=     6.0986632 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40242 ---- delta_t= 0.0046669 --*
| E(kin)+E(poten)=      3372.830 E(kin)=      2377.727 temperature=   3463.174 |
|   E(poten)=   995.1027869       grad=     9.4885328      ANGL=    36.2694259 |
|       BOND=     4.4613586       CDIH=    87.8259553      HBDA=     9.2276847 |
|       IMPR=   248.4208347        VDW=     0.0000000   eefxpot=  -105.5380804 |
|      hbond=     2.2226952        noe=   706.1540494       tDB=     6.0588634 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0046669 --*
| E(kin)+E(poten)=      3381.203 E(kin)=      2377.727 temperature=   3463.174 |
|   E(poten)=  1003.4758589       grad=     9.5197867      ANGL=    36.3891745 |
|       BOND=     4.4613586       CDIH=    87.8259553      HBDA=     9.2276847 |
|       IMPR=   250.4870300        VDW=     0.0000000   eefxpot=  -106.4158743 |
|      hbond=     2.2226952        noe=   713.0665352       tDB=     6.2112998 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40063 ---- delta_t= 0.0049407 --*
| E(kin)+E(poten)=      3316.115 E(kin)=      2347.468 temperature=   3419.101 |
|   E(poten)=   968.6468549       grad=    10.8376257      ANGL=    73.5938708 |
|       BOND=     9.6349177       CDIH=    76.0721123      HBDA=     3.5189933 |
|       IMPR=   220.8959279        VDW=     0.0000000   eefxpot=   -99.0114315 |
|      hbond=     6.0075859        noe=   671.6055836       tDB=     6.3292949 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049407 --*
| E(kin)+E(poten)=      3324.105 E(kin)=      2347.468 temperature=   3419.101 |
|   E(poten)=   976.6369012       grad=    10.8698955      ANGL=    73.8368272 |
|       BOND=     9.6349177       CDIH=    76.0721123      HBDA=     3.5189933 |
|       IMPR=   222.7329580        VDW=     0.0000000   eefxpot=   -99.8348373 |
|      hbond=     6.0075859        noe=   678.1798102       tDB=     6.4885339 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40347 ---- delta_t=  0.005519 --*
| E(kin)+E(poten)=      3186.413 E(kin)=      2353.581 temperature=   3428.006 |
|   E(poten)=   832.8315035       grad=    10.8253454      ANGL=    46.3340243 |
|       BOND=    13.8918512       CDIH=   112.9733083      HBDA=     0.2978633 |
|       IMPR=   199.9794166        VDW=     0.0000000   eefxpot=  -160.0079557 |
|      hbond=     1.8646890        noe=   611.0293333       tDB=     6.4689732 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005519 --*
| E(kin)+E(poten)=      3193.042 E(kin)=      2353.581 temperature=   3428.006 |
|   E(poten)=   839.4608991       grad=    10.8454959      ANGL=    46.4869935 |
|       BOND=    13.8918512       CDIH=   112.9733083      HBDA=     0.2978633 |
|       IMPR=   201.6427476        VDW=     0.0000000   eefxpot=  -161.3388237 |
|      hbond=     1.8646890        noe=   617.0105394       tDB=     6.6317305 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40076 ---- delta_t= 0.0063869 --*
| E(kin)+E(poten)=      3201.237 E(kin)=      2367.161 temperature=   3447.785 |
|   E(poten)=   834.0756447       grad=     9.5392264      ANGL=    34.7696649 |
|       BOND=    10.4517272       CDIH=    68.2317296      HBDA=     2.0623736 |
|       IMPR=   259.9126726        VDW=     0.0000000   eefxpot=   -91.8867660 |
|      hbond=     7.7155465        noe=   536.1673138       tDB=     6.6513824 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063869 --*
| E(kin)+E(poten)=      3208.165 E(kin)=      2367.161 temperature=   3447.785 |
|   E(poten)=   841.0036502       grad=     9.5712048      ANGL=    34.8844583 |
|       BOND=    10.4517272       CDIH=    68.2317296      HBDA=     2.0623736 |
|       IMPR=   262.0744236        VDW=     0.0000000   eefxpot=   -92.6510084 |
|      hbond=     7.7155465        noe=   541.4156750       tDB=     6.8187249 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40427 ---- delta_t= 0.0041176 --*
| E(kin)+E(poten)=      3106.954 E(kin)=      2312.778 temperature=   3368.576 |
|   E(poten)=   794.1755589       grad=    11.6621617      ANGL=    67.9763712 |
|       BOND=    14.1624983       CDIH=    76.7246075      HBDA=     0.5382531 |
|       IMPR=   229.9764306        VDW=     0.0000000   eefxpot=   -95.2461414 |
|      hbond=     7.8746468        noe=   485.3657246       tDB=     6.8031682 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0041176 --*
| E(kin)+E(poten)=      3113.221 E(kin)=      2312.778 temperature=   3368.576 |
|   E(poten)=   800.4429945       grad=    11.6964084      ANGL=    68.2007850 |
|       BOND=    14.1624983       CDIH=    76.7246075      HBDA=     0.5382531 |
|       IMPR=   231.8892134        VDW=     0.0000000   eefxpot=   -96.0383321 |
|      hbond=     7.8746468        noe=   490.1169913       tDB=     6.9743312 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40614 ---- delta_t= 0.0060163 --*
| E(kin)+E(poten)=      3151.812 E(kin)=      2317.998 temperature=   3376.179 |
|   E(poten)=   833.8133978       grad=    11.1877774      ANGL=    59.6635728 |
|       BOND=     6.9422486       CDIH=   105.0108020      HBDA=     4.9242048 |
|       IMPR=   238.3932406        VDW=     0.0000000   eefxpot=   -65.0408337 |
|      hbond=     1.9534672        noe=   475.0132667       tDB=     6.9534287 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060163 --*
| E(kin)+E(poten)=      3158.275 E(kin)=      2317.998 temperature=   3376.179 |
|   E(poten)=   840.2767334       grad=    11.2191594      ANGL=    59.8605590 |
|       BOND=     6.9422486       CDIH=   105.0108020      HBDA=     4.9242048 |
|       IMPR=   240.3759120        VDW=     0.0000000   eefxpot=   -65.5817660 |
|      hbond=     1.9534672        noe=   479.6629317       tDB=     7.1283742 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40362 ---- delta_t= 0.0051342 --*
| E(kin)+E(poten)=      3164.811 E(kin)=      2316.911 temperature=   3374.595 |
|   E(poten)=   847.9004023       grad=    12.2103593      ANGL=    55.2340970 |
|       BOND=    21.5088405       CDIH=    86.8298374      HBDA=     2.7322645 |
|       IMPR=   241.4000112        VDW=     0.0000000   eefxpot=   -43.3947407 |
|      hbond=     1.0199764        noe=   475.3546413       tDB=     7.2154748 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051342 --*
| E(kin)+E(poten)=      3171.475 E(kin)=      2316.911 temperature=   3374.595 |
|   E(poten)=   854.5642014       grad=    12.2450078      ANGL=    55.4164445 |
|       BOND=    21.5088405       CDIH=    86.8298374      HBDA=     2.7322645 |
|       IMPR=   243.4076579        VDW=     0.0000000   eefxpot=   -43.7556409 |
|      hbond=     1.0199764        noe=   480.0078110       tDB=     7.3970101 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40248 ---- delta_t= 0.0053368 --*
| E(kin)+E(poten)=      3062.895 E(kin)=      2327.272 temperature=   3389.686 |
|   E(poten)=   735.6226209       grad=    10.1415000      ANGL=    45.0905619 |
|       BOND=     9.3342575       CDIH=    59.6455777      HBDA=     4.5030450 |
|       IMPR=   220.8612544        VDW=     0.0000000   eefxpot=   -84.8143573 |
|      hbond=     0.4804221        noe=   473.1926800       tDB=     7.3291795 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053368 --*
| E(kin)+E(poten)=      3068.991 E(kin)=      2327.272 temperature=   3389.686 |
|   E(poten)=   741.7194254       grad=    10.1745569      ANGL=    45.2394198 |
|       BOND=     9.3342575       CDIH=    59.6455777      HBDA=     4.5030450 |
|       IMPR=   222.6983337        VDW=     0.0000000   eefxpot=   -85.5198260 |
|      hbond=     0.4804221        noe=   477.8246196       tDB=     7.5135758 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=    0.4051 ---- delta_t= 0.0056491 --*
| E(kin)+E(poten)=      3060.083 E(kin)=      2282.385 temperature=   3324.308 |
|   E(poten)=   777.6981457       grad=    10.8235086      ANGL=    59.5110245 |
|       BOND=    14.5821871       CDIH=    69.3165720      HBDA=     1.1995685 |
|       IMPR=   260.7823047        VDW=     0.0000000   eefxpot=  -144.0110725 |
|      hbond=     2.2565531        noe=   506.5675156       tDB=     7.4934927 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056491 --*
| E(kin)+E(poten)=      3066.398 E(kin)=      2282.385 temperature=   3324.308 |
|   E(poten)=   784.0130536       grad=    10.8580409      ANGL=    59.7074980 |
|       BOND=    14.5821871       CDIH=    69.3165720      HBDA=     1.1995685 |
|       IMPR=   262.9511078        VDW=     0.0000000   eefxpot=  -145.2087445 |
|      hbond=     2.2565531        noe=   511.5262852       tDB=     7.6820263 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40047 ---- delta_t= 0.0054693 --*
| E(kin)+E(poten)=      3062.796 E(kin)=      2272.252 temperature=   3309.549 |
|   E(poten)=   790.5439823       grad=    10.8130390      ANGL=    58.1083421 |
|       BOND=     5.1922300       CDIH=    87.0600963      HBDA=     1.3884496 |
|       IMPR=   256.0346910        VDW=     0.0000000   eefxpot=  -157.4505479 |
|      hbond=     2.5855036        noe=   529.9566080       tDB=     7.6686095 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054693 --*
| E(kin)+E(poten)=      3069.188 E(kin)=      2272.252 temperature=   3309.549 |
|   E(poten)=   796.9363338       grad=    10.8486303      ANGL=    58.3001916 |
|       BOND=     5.1922300       CDIH=    87.0600963      HBDA=     1.3884496 |
|       IMPR=   258.1642322        VDW=     0.0000000   eefxpot=  -158.7601260 |
|      hbond=     2.5855036        noe=   535.1442122       tDB=     7.8615443 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40179 ---- delta_t= 0.0063424 --*
| E(kin)+E(poten)=      3013.016 E(kin)=      2296.253 temperature=   3344.506 |
|   E(poten)=   716.7637157       grad=    10.1188699      ANGL=    37.9031588 |
|       BOND=     2.4893818       CDIH=    86.2188313      HBDA=     0.3631801 |
|       IMPR=   249.0856883        VDW=     0.0000000   eefxpot=  -173.7425867 |
|      hbond=    10.5727625        noe=   496.0545558       tDB=     7.8187437 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063424 --*
| E(kin)+E(poten)=      3018.821 E(kin)=      2296.253 temperature=   3344.506 |
|   E(poten)=   722.5680016       grad=    10.1471886      ANGL=    38.0282932 |
|       BOND=     2.4893818       CDIH=    86.2188313      HBDA=     0.3631801 |
|       IMPR=   251.1572813        VDW=     0.0000000   eefxpot=  -175.1875670 |
|      hbond=    10.5727625        noe=   500.9103790       tDB=     8.0154593 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40045 ---- delta_t= 0.0063013 --*
| E(kin)+E(poten)=      3011.049 E(kin)=      2245.949 temperature=   3271.238 |
|   E(poten)=   765.0999242       grad=    11.2075693      ANGL=    66.3796437 |
|       BOND=     7.3707188       CDIH=    76.5537332      HBDA=     0.4193851 |
|       IMPR=   292.2114915        VDW=     0.0000000   eefxpot=  -166.3536628 |
|      hbond=     8.6008385        noe=   471.7398915       tDB=     8.1778847 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063013 --*
| E(kin)+E(poten)=      3017.138 E(kin)=      2245.949 temperature=   3271.238 |
|   E(poten)=   771.1892807       grad=    11.2426615      ANGL=    66.5987942 |
|       BOND=     7.3707188       CDIH=    76.5537332      HBDA=     0.4193851 |
|       IMPR=   294.6419269        VDW=     0.0000000   eefxpot=  -167.7372903 |
|      hbond=     8.6008385        noe=   476.3575404       tDB=     8.3836339 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=    0.4049 ---- delta_t= 0.0061972 --*
| E(kin)+E(poten)=      3111.391 E(kin)=      2253.024 temperature=   3281.543 |
|   E(poten)=   858.3674968       grad=    12.7720681      ANGL=    61.6145648 |
|       BOND=    12.3682467       CDIH=   137.5241115      HBDA=     0.7290181 |
|       IMPR=   281.0534770        VDW=     0.0000000   eefxpot=   -88.6677535 |
|      hbond=     1.7177030        noe=   443.6634001       tDB=     8.3647290 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061972 --*
| E(kin)+E(poten)=      3117.748 E(kin)=      2253.024 temperature=   3281.543 |
|   E(poten)=   864.7243686       grad=    12.8084111      ANGL=    61.8179840 |
|       BOND=    12.3682467       CDIH=   137.5241115      HBDA=     0.7290181 |
|       IMPR=   283.3908673        VDW=     0.0000000   eefxpot=   -89.4051617 |
|      hbond=     1.7177030        noe=   448.0064179       tDB=     8.5751818 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40592 ---- delta_t= 0.0062337 --*
| E(kin)+E(poten)=      3144.066 E(kin)=      2195.232 temperature=   3197.369 |
|   E(poten)=   948.8332098       grad=    13.4256633      ANGL=    81.8144262 |
|       BOND=    13.0907707       CDIH=   133.4987108      HBDA=     6.5370052 |
|       IMPR=   325.1376855        VDW=     0.0000000   eefxpot=   -35.4143698 |
|      hbond=     7.4845814        noe=   408.1292876       tDB=     8.5551122 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062337 --*
| E(kin)+E(poten)=      3150.956 E(kin)=      2195.232 temperature=   3197.369 |
|   E(poten)=   955.7235384       grad=    13.4627036      ANGL=    82.0845328 |
|       BOND=    13.0907707       CDIH=   133.4987108      HBDA=     6.5370052 |
|       IMPR=   327.8420893        VDW=     0.0000000   eefxpot=   -35.7089366 |
|      hbond=     7.4845814        noe=   412.1244339       tDB=     8.7703509 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40451 ---- delta_t= 0.0075669 --*
| E(kin)+E(poten)=      3128.461 E(kin)=      2213.942 temperature=   3224.620 |
|   E(poten)=   914.5189308       grad=    12.8780728      ANGL=    72.7087742 |
|       BOND=     0.9144512       CDIH=   111.1634069      HBDA=     9.3978155 |
|       IMPR=   355.7743066        VDW=     0.0000000   eefxpot=   -57.8136931 |
|      hbond=    11.9117395        noe=   401.7377742       tDB=     8.7243559 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075669 --*
| E(kin)+E(poten)=      3135.331 E(kin)=      2213.942 temperature=   3224.620 |
|   E(poten)=   921.3890077       grad=    12.9228274      ANGL=    72.9488143 |
|       BOND=     0.9144512       CDIH=   111.1634069      HBDA=     9.3978155 |
|       IMPR=   358.7331398        VDW=     0.0000000   eefxpot=   -58.2945065 |
|      hbond=    11.9117395        noe=   405.6702918       tDB=     8.9438553 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40128 ---- delta_t= 0.0065855 --*
| E(kin)+E(poten)=      3087.264 E(kin)=      2222.097 temperature=   3236.499 |
|   E(poten)=   865.1667077       grad=    12.1451424      ANGL=    45.1570685 |
|       BOND=     2.9967473       CDIH=   130.3870440      HBDA=     1.8173215 |
|       IMPR=   362.6624325        VDW=     0.0000000   eefxpot=   -91.2654749 |
|      hbond=     0.2382362        noe=   404.1799527       tDB=     8.9933799 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065855 --*
| E(kin)+E(poten)=      3093.853 E(kin)=      2222.097 temperature=   3236.499 |
|   E(poten)=   871.7557274       grad=    12.1858147      ANGL=    45.3061559 |
|       BOND=     2.9967473       CDIH=   130.3870440      HBDA=     1.8173215 |
|       IMPR=   365.6788730        VDW=     0.0000000   eefxpot=   -92.0245744 |
|      hbond=     0.2382362        noe=   408.1362758       tDB=     9.2196482 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40516 ---- delta_t= 0.0061759 --*
| E(kin)+E(poten)=      3251.509 E(kin)=      2226.683 temperature=   3243.177 |
|   E(poten)=  1024.8263812       grad=    13.7895129      ANGL=    42.0856921 |
|       BOND=     8.7693847       CDIH=   187.8490241      HBDA=     9.1710969 |
|       IMPR=   369.7321930        VDW=     0.0000000   eefxpot=   -54.1592609 |
|      hbond=     9.0433939        noe=   443.0903804       tDB=     9.2444770 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061759 --*
| E(kin)+E(poten)=      3258.843 E(kin)=      2226.683 temperature=   3243.177 |
|   E(poten)=  1032.1599154       grad=    13.8315739      ANGL=    42.2246337 |
|       BOND=     8.7693847       CDIH=   187.8490241      HBDA=     9.1710969 |
|       IMPR=   372.8072358        VDW=     0.0000000   eefxpot=   -54.6097005 |
|      hbond=     9.0433939        noe=   447.4277867       tDB=     9.4770601 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40309 ---- delta_t= 0.0082099 --*
| E(kin)+E(poten)=      3253.206 E(kin)=      2211.616 temperature=   3221.233 |
|   E(poten)=  1041.5893927       grad=    13.3663572      ANGL=    54.5074550 |
|       BOND=     7.6670250       CDIH=   122.9553116      HBDA=     0.3957177 |
|       IMPR=   448.5218682        VDW=     0.0000000   eefxpot=  -103.4160228 |
|      hbond=    26.4915543        noe=   475.0475005       tDB=     9.4189832 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0082099 --*
| E(kin)+E(poten)=      3261.143 E(kin)=      2211.616 temperature=   3221.233 |
|   E(poten)=  1049.5264729       grad=    13.4096810      ANGL=    54.6874092 |
|       BOND=     7.6670250       CDIH=   122.9553116      HBDA=     0.3957177 |
|       IMPR=   452.2520837        VDW=     0.0000000   eefxpot=  -104.2761013 |
|      hbond=    26.4915543        noe=   479.6975141       tDB=     9.6559589 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40513 ---- delta_t= 0.0074585 --*
| E(kin)+E(poten)=      3197.508 E(kin)=      2197.970 temperature=   3201.358 |
|   E(poten)=   999.5372800       grad=    14.4585534      ANGL=    72.2119854 |
|       BOND=    10.4479778       CDIH=   154.9117627      HBDA=     0.0377476 |
|       IMPR=   439.4943278        VDW=     0.0000000   eefxpot=  -112.9158863 |
|      hbond=     6.1466229        noe=   419.5936578       tDB=     9.6090843 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074585 --*
| E(kin)+E(poten)=      3204.812 E(kin)=      2197.970 temperature=   3201.358 |
|   E(poten)=  1006.8412335       grad=    14.5031743      ANGL=    72.4503925 |
|       BOND=    10.4479778       CDIH=   154.9117627      HBDA=     0.0377476 |
|       IMPR=   443.1498301        VDW=     0.0000000   eefxpot=  -113.8550663 |
|      hbond=     6.1466229        noe=   423.7011233       tDB=     9.8508429 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40414 ---- delta_t= 0.0081022 --*
| E(kin)+E(poten)=      3157.723 E(kin)=      2209.926 temperature=   3218.771 |
|   E(poten)=   947.7971109       grad=    13.2639422      ANGL=    69.4885097 |
|       BOND=     9.3710655       CDIH=   107.6943837      HBDA=    11.7792295 |
|       IMPR=   389.2396353        VDW=     0.0000000   eefxpot=   -65.0569925 |
|      hbond=     3.7104798        noe=   411.6376281       tDB=     9.9331718 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0081022 --*
| E(kin)+E(poten)=      3164.928 E(kin)=      2209.926 temperature=   3218.771 |
|   E(poten)=   955.0019237       grad=    13.3092680      ANGL=    69.7179087 |
|       BOND=     9.3710655       CDIH=   107.6943837      HBDA=    11.7792295 |
|       IMPR=   392.4769201        VDW=     0.0000000   eefxpot=   -65.5980680 |
|      hbond=     3.7104798        noe=   415.6669200       tDB=    10.1830843 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     52 ---- time=   0.40488 ---- delta_t= 0.0095801 --*
| E(kin)+E(poten)=      3124.757 E(kin)=      2214.167 temperature=   3224.948 |
|   E(poten)=   910.5895526       grad=    13.7556889      ANGL=    48.5143440 |
|       BOND=    22.6022528       CDIH=   123.1355326      HBDA=     0.3676334 |
|       IMPR=   398.6577007        VDW=     0.0000000   eefxpot=  -100.2315580 |
|      hbond=     2.6816967        noe=   404.7675615       tDB=    10.0943890 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0095801 --*
| E(kin)+E(poten)=      3131.615 E(kin)=      2214.167 temperature=   3224.948 |
|   E(poten)=   917.4480186       grad=    13.8000903      ANGL=    48.6745111 |
|       BOND=    22.6022528       CDIH=   123.1355326      HBDA=     0.3676334 |
|       IMPR=   401.9735148        VDW=     0.0000000   eefxpot=  -101.0652286 |
|      hbond=     2.6816967        noe=   408.7297493       tDB=    10.3483565 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40335 ---- delta_t= 0.0075123 --*
| E(kin)+E(poten)=      2989.975 E(kin)=      2201.190 temperature=   3206.047 |
|   E(poten)=   788.7847913       grad=    13.3307812      ANGL=    55.3123224 |
|       BOND=     4.0672961       CDIH=   152.3775476      HBDA=     3.4510204 |
|       IMPR=   290.9317493        VDW=     0.0000000   eefxpot=  -115.5993618 |
|      hbond=     1.2485853        noe=   386.5844203       tDB=    10.4112116 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075123 --*
| E(kin)+E(poten)=      2995.662 E(kin)=      2201.190 temperature=   3206.047 |
|   E(poten)=   794.4717848       grad=    13.3682819      ANGL=    55.4949410 |
|       BOND=     4.0672961       CDIH=   152.3775476      HBDA=     3.4510204 |
|       IMPR=   293.3513015        VDW=     0.0000000   eefxpot=  -116.5607511 |
|      hbond=     1.2485853        noe=   390.3686942       tDB=    10.6731497 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40359 ---- delta_t= 0.0076163 --*
| E(kin)+E(poten)=      2969.855 E(kin)=      2171.871 temperature=   3163.343 |
|   E(poten)=   797.9841770       grad=    12.9756194      ANGL=    65.7703226 |
|       BOND=     3.5434610       CDIH=   128.0783780      HBDA=     5.7227124 |
|       IMPR=   339.1614547        VDW=     0.0000000   eefxpot=  -107.9548357 |
|      hbond=     2.1926970        noe=   350.8529552       tDB=    10.6170317 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076163 --*
| E(kin)+E(poten)=      2975.697 E(kin)=      2171.871 temperature=   3163.343 |
|   E(poten)=   803.8258818       grad=    13.0182330      ANGL=    65.9874616 |
|       BOND=     3.5434610       CDIH=   128.0783780      HBDA=     5.7227124 |
|       IMPR=   341.9824418        VDW=     0.0000000   eefxpot=  -108.8527537 |
|      hbond=     2.1926970        noe=   354.2873341       tDB=    10.8841495 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     55 ---- time=   0.40894 ---- delta_t= 0.0086861 --*
| E(kin)+E(poten)=      2969.200 E(kin)=      2191.004 temperature=   3191.211 |
|   E(poten)=   778.1958641       grad=    11.8522768      ANGL=    49.0655229 |
|       BOND=    14.6231670       CDIH=    93.6826212      HBDA=     2.1403664 |
|       IMPR=   350.4860269        VDW=     0.0000000   eefxpot=  -105.1359172 |
|      hbond=     6.1292887        noe=   356.2521611       tDB=    10.9526270 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0086861 --*
| E(kin)+E(poten)=      2975.165 E(kin)=      2191.004 temperature=   3191.211 |
|   E(poten)=   784.1613393       grad=    11.8928711      ANGL=    49.2275042 |
|       BOND=    14.6231670       CDIH=    93.6826212      HBDA=     2.1403664 |
|       IMPR=   353.4010622        VDW=     0.0000000   eefxpot=  -106.0103456 |
|      hbond=     6.1292887        noe=   359.7394876       tDB=    11.2281875 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40354 ---- delta_t= 0.0062013 --*
| E(kin)+E(poten)=      3125.536 E(kin)=      2166.980 temperature=   3156.220 |
|   E(poten)=   958.5556254       grad=    14.6001397      ANGL=    39.6307190 |
|       BOND=    16.6975976       CDIH=   138.2602815      HBDA=     0.3929705 |
|       IMPR=   409.2960677        VDW=     0.0000000   eefxpot=   -44.1539993 |
|      hbond=    10.9281092        noe=   376.3170610       tDB=    11.1868182 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062013 --*
| E(kin)+E(poten)=      3132.668 E(kin)=      2166.980 temperature=   3156.220 |
|   E(poten)=   965.6884243       grad=    14.6480356      ANGL=    39.7615636 |
|       BOND=    16.6975976       CDIH=   138.2602815      HBDA=     0.3929705 |
|       IMPR=   412.7001593        VDW=     0.0000000   eefxpot=   -44.5212256 |
|      hbond=    10.9281092        noe=   380.0006961       tDB=    11.4682720 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40329 ---- delta_t= 0.0071129 --*
| E(kin)+E(poten)=      3014.779 E(kin)=      2148.231 temperature=   3128.911 |
|   E(poten)=   866.5479964       grad=    12.0857953      ANGL=    47.5246753 |
|       BOND=     7.2304672       CDIH=    98.5318966      HBDA=     2.4659623 |
|       IMPR=   368.3614371        VDW=     0.0000000   eefxpot=   -84.7085986 |
|      hbond=    22.8111374        noe=   392.8113671       tDB=    11.5196520 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071129 --*
| E(kin)+E(poten)=      3021.430 E(kin)=      2148.231 temperature=   3128.911 |
|   E(poten)=   873.1990652       grad=    12.1305702      ANGL=    47.6815721 |
|       BOND=     7.2304672       CDIH=    98.5318966      HBDA=     2.4659623 |
|       IMPR=   371.4250917        VDW=     0.0000000   eefxpot=   -85.4131183 |
|      hbond=    22.8111374        noe=   396.6565777       tDB=    11.8094785 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40294 ---- delta_t= 0.0070747 --*
| E(kin)+E(poten)=      2978.998 E(kin)=      2178.373 temperature=   3172.814 |
|   E(poten)=   800.6248171       grad=    12.5767224      ANGL=    57.4899924 |
|       BOND=     2.4140647       CDIH=   126.9390628      HBDA=     0.2533748 |
|       IMPR=   301.7799990        VDW=     0.0000000   eefxpot=  -119.3825579 |
|      hbond=     3.7540959        noe=   415.6531329       tDB=    11.7236524 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070747 --*
| E(kin)+E(poten)=      2985.069 E(kin)=      2178.373 temperature=   3172.814 |
|   E(poten)=   806.6953118       grad=    12.6153070      ANGL=    57.6797867 |
|       BOND=     2.4140647       CDIH=   126.9390628      HBDA=     0.2533748 |
|       IMPR=   304.2899709        VDW=     0.0000000   eefxpot=  -120.3754894 |
|      hbond=     3.7540959        noe=   419.7218336       tDB=    12.0186117 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40258 ---- delta_t= 0.0070155 --*
| E(kin)+E(poten)=      2961.372 E(kin)=      2100.778 temperature=   3059.796 |
|   E(poten)=   860.5942322       grad=    13.4831428      ANGL=    84.3740474 |
|       BOND=     5.9353426       CDIH=   143.3097411      HBDA=     1.4439512 |
|       IMPR=   273.8810466        VDW=     0.0000000   eefxpot=   -95.7322889 |
|      hbond=     4.7522232        noe=   430.5680516       tDB=    12.0621173 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070155 --*
| E(kin)+E(poten)=      2967.650 E(kin)=      2100.778 temperature=   3059.796 |
|   E(poten)=   866.8725807       grad=    13.5199893      ANGL=    84.6526089 |
|       BOND=     5.9353426       CDIH=   143.3097411      HBDA=     1.4439512 |
|       IMPR=   276.1588870        VDW=     0.0000000   eefxpot=   -96.5284844 |
|      hbond=     4.7522232        noe=   434.7827191       tDB=    12.3655921 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40186 ---- delta_t=  0.006639 --*
| E(kin)+E(poten)=      3032.721 E(kin)=      2097.965 temperature=   3055.699 |
|   E(poten)=   934.7554273       grad=    13.1527842      ANGL=    67.9039971 |
|       BOND=     9.1576531       CDIH=   133.8990101      HBDA=     0.6390706 |
|       IMPR=   364.4044489        VDW=     0.0000000   eefxpot=  -114.2717858 |
|      hbond=     7.1219688        noe=   453.5003243       tDB=    12.4007401 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006639 --*
| E(kin)+E(poten)=      3039.777 E(kin)=      2097.965 temperature=   3055.699 |
|   E(poten)=   941.8112490       grad=    13.1972886      ANGL=    68.1281757 |
|       BOND=     9.1576531       CDIH=   133.8990101      HBDA=     0.6390706 |
|       IMPR=   367.4351177        VDW=     0.0000000   eefxpot=  -115.2221582 |
|      hbond=     7.1219688        noe=   457.9396762       tDB=    12.7127349 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40177 ---- delta_t= 0.0075935 --*
| E(kin)+E(poten)=      3075.170 E(kin)=      2094.740 temperature=   3051.002 |
|   E(poten)=   980.4297465       grad=    12.9931109      ANGL=    71.5440435 |
|       BOND=     5.5150856       CDIH=    89.0474036      HBDA=     0.0482507 |
|       IMPR=   414.7972574        VDW=     0.0000000   eefxpot=  -111.2042175 |
|      hbond=    10.5093155        noe=   487.5717453       tDB=    12.6008624 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075935 --*
| E(kin)+E(poten)=      3083.021 E(kin)=      2094.740 temperature=   3051.002 |
|   E(poten)=   988.2807908       grad=    13.0456946      ANGL=    71.7802457 |
|       BOND=     5.5150856       CDIH=    89.0474036      HBDA=     0.0482507 |
|       IMPR=   418.2473727        VDW=     0.0000000   eefxpot=  -112.1291690 |
|      hbond=    10.5093155        noe=   492.3443949       tDB=    12.9178911 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40728 ---- delta_t= 0.0076984 --*
| E(kin)+E(poten)=      2987.964 E(kin)=      2104.496 temperature=   3065.211 |
|   E(poten)=   883.4676012       grad=    14.8258030      ANGL=    45.7221122 |
|       BOND=    23.4798202       CDIH=   169.3921828      HBDA=     4.1060071 |
|       IMPR=   303.1566119        VDW=     0.0000000   eefxpot=  -165.3121903 |
|      hbond=     7.8891467        noe=   482.1246462       tDB=    12.9092646 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076984 --*
| E(kin)+E(poten)=      2994.305 E(kin)=      2104.496 temperature=   3065.211 |
|   E(poten)=   889.8093295       grad=    14.8597725      ANGL=    45.8730658 |
|       BOND=    23.4798202       CDIH=   169.3921828      HBDA=     4.1060071 |
|       IMPR=   305.6779902        VDW=     0.0000000   eefxpot=  -166.6871054 |
|      hbond=     7.8891467        noe=   486.8441689       tDB=    13.2340533 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=    0.4046 ---- delta_t= 0.0071378 --*
| E(kin)+E(poten)=      2909.244 E(kin)=      2101.635 temperature=   3061.044 |
|   E(poten)=   807.6089668       grad=    12.0857770      ANGL=    59.3173296 |
|       BOND=     3.6445500       CDIH=   109.0149897      HBDA=     4.7688279 |
|       IMPR=   264.0771407        VDW=     0.0000000   eefxpot=  -172.1045100 |
|      hbond=    15.3083091        noe=   510.2816787       tDB=    13.3006511 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071378 --*
| E(kin)+E(poten)=      2915.534 E(kin)=      2101.635 temperature=   3061.044 |
|   E(poten)=   813.8992243       grad=    12.1220149      ANGL=    59.5131561 |
|       BOND=     3.6445500       CDIH=   109.0149897      HBDA=     4.7688279 |
|       IMPR=   266.2734064        VDW=     0.0000000   eefxpot=  -173.5358616 |
|      hbond=    15.3083091        noe=   515.2765593       tDB=    13.6352873 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40064 ---- delta_t= 0.0061317 --*
| E(kin)+E(poten)=      2932.384 E(kin)=      2085.085 temperature=   3036.939 |
|   E(poten)=   847.2994524       grad=    12.6861941      ANGL=    80.7724758 |
|       BOND=     1.5995911       CDIH=    95.5509838      HBDA=     0.2829993 |
|       IMPR=   292.9215622        VDW=     0.0000000   eefxpot=  -134.5026086 |
|      hbond=     6.0029192        noe=   491.1616117       tDB=    13.5099180 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061317 --*
| E(kin)+E(poten)=      2939.116 E(kin)=      2085.085 temperature=   3036.939 |
|   E(poten)=   854.0315257       grad=    12.7307975      ANGL=    81.0391493 |
|       BOND=     1.5995911       CDIH=    95.5509838      HBDA=     0.2829993 |
|       IMPR=   295.3578930        VDW=     0.0000000   eefxpot=  -135.6213137 |
|      hbond=     6.0029192        noe=   495.9694868       tDB=    13.8498169 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40287 ---- delta_t= 0.0067578 --*
| E(kin)+E(poten)=      2975.526 E(kin)=      2028.473 temperature=   2954.484 |
|   E(poten)=   947.0529517       grad=    13.3942845      ANGL=    80.7441179 |
|       BOND=     2.9037143       CDIH=   110.3469723      HBDA=     0.4962162 |
|       IMPR=   364.2287633        VDW=     0.0000000   eefxpot=  -117.1727944 |
|      hbond=     7.9730961        noe=   483.7010427       tDB=    13.8318233 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067578 --*
| E(kin)+E(poten)=      2982.930 E(kin)=      2028.473 temperature=   2954.484 |
|   E(poten)=   954.4570797       grad=    13.4446496      ANGL=    81.0106933 |
|       BOND=     2.9037143       CDIH=   110.3469723      HBDA=     0.4962162 |
|       IMPR=   367.2579188        VDW=     0.0000000   eefxpot=  -118.1472770 |
|      hbond=     7.9730961        noe=   488.4359212       tDB=    14.1798246 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40744 ---- delta_t= 0.0071715 --*
| E(kin)+E(poten)=      2996.447 E(kin)=      2107.971 temperature=   3070.273 |
|   E(poten)=   888.4756228       grad=    13.3966629      ANGL=    62.2655969 |
|       BOND=    11.1011839       CDIH=   137.4667784      HBDA=     1.5318272 |
|       IMPR=   310.9141828        VDW=     0.0000000   eefxpot=  -176.9590533 |
|      hbond=     6.4346216        noe=   521.2847822       tDB=    14.4357031 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 3000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071715 --*
| E(kin)+E(poten)=      3003.233 E(kin)=      2107.971 temperature=   3070.273 |
|   E(poten)=   895.2614225       grad=    13.4352332      ANGL=    62.4711601 |
|       BOND=    11.1011839       CDIH=   137.4667784      HBDA=     1.5318272 |
|       IMPR=   313.5002217        VDW=     0.0000000   eefxpot=  -178.4309161 |
|      hbond=     6.4346216        noe=   526.3876525       tDB=    14.7988931 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40208 ---- delta_t= 0.0079808 --*
| E(kin)+E(poten)=      2966.254 E(kin)=      2049.711 temperature=   2985.416 |
|   E(poten)=   916.5435621       grad=    12.6529005      ANGL=    58.1962608 |
|       BOND=    24.4365004       CDIH=    94.3299873      HBDA=     2.0314708 |
|       IMPR=   288.6673901        VDW=     0.0000000   eefxpot=  -167.3458212 |
|      hbond=     6.5544284        noe=   595.0285248       tDB=    14.6448207 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0079808 --*
| E(kin)+E(poten)=      2973.648 E(kin)=      2049.711 temperature=   2985.416 |
|   E(poten)=   923.9377027       grad=    12.6888860      ANGL=    58.3883949 |
|       BOND=    24.4365004       CDIH=    94.3299873      HBDA=     2.0314708 |
|       IMPR=   291.0682746        VDW=     0.0000000   eefxpot=  -168.7376583 |
|      hbond=     6.5544284        noe=   600.8530285       tDB=    15.0132762 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     56 ---- time=   0.40278 ---- delta_t= 0.0078361 --*
| E(kin)+E(poten)=      3047.041 E(kin)=      2046.827 temperature=   2981.216 |
|   E(poten)=  1000.2142505       grad=    14.4905053      ANGL=    73.1371305 |
|       BOND=    12.9432565       CDIH=   141.4862004      HBDA=     4.2167456 |
|       IMPR=   336.9417613        VDW=     0.0000000   eefxpot=  -145.8012192 |
|      hbond=     2.1047068        noe=   560.2111711       tDB=    14.9744974 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078361 --*
| E(kin)+E(poten)=      3054.733 E(kin)=      2046.827 temperature=   2981.216 |
|   E(poten)=  1007.9060316       grad=    14.5347527      ANGL=    73.3785797 |
|       BOND=    12.9432565       CDIH=   141.4862004      HBDA=     4.2167456 |
|       IMPR=   339.7440671        VDW=     0.0000000   eefxpot=  -147.0138311 |
|      hbond=     2.1047068        noe=   565.6950604       tDB=    15.3512461 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40108 ---- delta_t= 0.0076015 --*
| E(kin)+E(poten)=      2866.414 E(kin)=      2047.478 temperature=   2982.164 |
|   E(poten)=   818.9361672       grad=    12.3819773      ANGL=    73.5506425 |
|       BOND=     6.7700971       CDIH=    78.6682107      HBDA=     6.1001235 |
|       IMPR=   309.8409709        VDW=     0.0000000   eefxpot=  -201.2315066 |
|      hbond=     4.9773977        noe=   524.8080710       tDB=    15.4521604 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0076015 --*
| E(kin)+E(poten)=      2873.086 E(kin)=      2047.478 temperature=   2982.164 |
|   E(poten)=   825.6082479       grad=    12.4303728      ANGL=    73.7934744 |
|       BOND=     6.7700971       CDIH=    78.6682107      HBDA=     6.1001235 |
|       IMPR=   312.4178516        VDW=     0.0000000   eefxpot=  -202.9051058 |
|      hbond=     4.9773977        noe=   529.9452733       tDB=    15.8409254 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     52 ---- time=   0.40204 ---- delta_t=   0.00693 --*
| E(kin)+E(poten)=      2857.861 E(kin)=      2050.419 temperature=   2986.448 |
|   E(poten)=   807.4416616       grad=    11.7809173      ANGL=    61.8132070 |
|       BOND=     2.2478152       CDIH=    86.7607241      HBDA=     0.6129383 |
|       IMPR=   309.1104651        VDW=     0.0000000   eefxpot=  -211.4855762 |
|      hbond=     5.1579214        noe=   537.5725315       tDB=    15.6516351 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00693 --*
| E(kin)+E(poten)=      2864.533 E(kin)=      2050.419 temperature=   2986.448 |
|   E(poten)=   814.1135682       grad=    11.8238905      ANGL=    62.0172727 |
|       BOND=     2.2478152       CDIH=    86.7607241      HBDA=     0.6129383 |
|       IMPR=   311.6814983        VDW=     0.0000000   eefxpot=  -213.2446122 |
|      hbond=     5.1579214        noe=   542.8345909       tDB=    16.0454195 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     54 ---- time=   0.40154 ---- delta_t=  0.008365 --*
| E(kin)+E(poten)=      2924.730 E(kin)=      1991.544 temperature=   2900.697 |
|   E(poten)=   933.1854217       grad=    13.6656666      ANGL=    56.7179666 |
|       BOND=    14.1438306       CDIH=   150.4695361      HBDA=     0.0602907 |
|       IMPR=   360.5960912        VDW=     0.0000000   eefxpot=  -198.2084774 |
|      hbond=     3.0967790        noe=   530.0418704       tDB=    16.2675345 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.008365 --*
| E(kin)+E(poten)=      2931.865 E(kin)=      1991.544 temperature=   2900.697 |
|   E(poten)=   940.3209914       grad=    13.7067467      ANGL=    56.9052206 |
|       BOND=    14.1438306       CDIH=   150.4695361      HBDA=     0.0602907 |
|       IMPR=   363.5951622        VDW=     0.0000000   eefxpot=  -199.8569737 |
|      hbond=     3.0967790        noe=   535.2303317       tDB=    16.6768141 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     56 ---- time=    0.4029 ---- delta_t= 0.0080108 --*
| E(kin)+E(poten)=      2883.657 E(kin)=      2023.027 temperature=   2946.552 |
|   E(poten)=   860.6297307       grad=    12.6809552      ANGL=    71.1918650 |
|       BOND=     2.2982649       CDIH=   107.8922125      HBDA=     1.5076188 |
|       IMPR=   331.0113477        VDW=     0.0000000   eefxpot=  -196.5615984 |
|      hbond=     4.2962815        noe=   522.2960896       tDB=    16.6976492 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0080108 --*
| E(kin)+E(poten)=      2890.543 E(kin)=      2023.027 temperature=   2946.552 |
|   E(poten)=   867.5158027       grad=    12.7249468      ANGL=    71.4268983 |
|       BOND=     2.2982649       CDIH=   107.8922125      HBDA=     1.5076188 |
|       IMPR=   333.7642290        VDW=     0.0000000   eefxpot=  -198.1963181 |
|      hbond=     4.2962815        noe=   527.4088653       tDB=    17.1177505 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=    0.4022 ---- delta_t= 0.0069572 --*
| E(kin)+E(poten)=      2895.237 E(kin)=      2024.051 temperature=   2948.043 |
|   E(poten)=   871.1864589       grad=    12.5424871      ANGL=    72.5555125 |
|       BOND=     4.6853924       CDIH=   107.9158895      HBDA=     1.3621735 |
|       IMPR=   307.6693074        VDW=     0.0000000   eefxpot=  -229.1769868 |
|      hbond=     8.9468924        noe=   580.0170880       tDB=    17.2111901 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069572 --*
| E(kin)+E(poten)=      2902.240 E(kin)=      2024.051 temperature=   2948.043 |
|   E(poten)=   878.1895028       grad=    12.5854357      ANGL=    72.7950545 |
|       BOND=     4.6853924       CDIH=   107.9158895      HBDA=     1.3621735 |
|       IMPR=   310.2283979        VDW=     0.0000000   eefxpot=  -231.0832044 |
|      hbond=     8.9468924        noe=   585.6946952       tDB=    17.6442119 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40586 ---- delta_t=  0.007769 --*
| E(kin)+E(poten)=      2913.847 E(kin)=      2010.000 temperature=   2927.578 |
|   E(poten)=   903.8463436       grad=    11.9573970      ANGL=    73.6159500 |
|       BOND=     2.3093176       CDIH=    98.9929524      HBDA=    14.8590013 |
|       IMPR=   361.8670352        VDW=     0.0000000   eefxpot=  -212.4862864 |
|      hbond=     5.7438595        noe=   541.4941847       tDB=    17.4503293 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007769 --*
| E(kin)+E(poten)=      2921.072 E(kin)=      2010.000 temperature=   2927.578 |
|   E(poten)=   911.0713246       grad=    12.0052823      ANGL=    73.8589972 |
|       BOND=     2.3093176       CDIH=    98.9929524      HBDA=    14.8590013 |
|       IMPR=   364.8766135        VDW=     0.0000000   eefxpot=  -214.2534938 |
|      hbond=     5.7438595        noe=   546.7947075       tDB=    17.8893695 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40454 ---- delta_t= 0.0065416 --*
| E(kin)+E(poten)=      2863.846 E(kin)=      2006.239 temperature=   2922.100 |
|   E(poten)=   857.6073427       grad=    13.8246489      ANGL=    41.2914569 |
|       BOND=     1.5515641       CDIH=   158.3477074      HBDA=     1.9208937 |
|       IMPR=   362.3382934        VDW=     0.0000000   eefxpot=  -229.4770172 |
|      hbond=     8.3645647        noe=   495.2754338       tDB=    17.9944459 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065416 --*
| E(kin)+E(poten)=      2870.389 E(kin)=      2006.239 temperature=   2922.100 |
|   E(poten)=   864.1494787       grad=    13.8639753      ANGL=    41.4277750 |
|       BOND=     1.5515641       CDIH=   158.3477074      HBDA=     1.9208937 |
|       IMPR=   365.3517694        VDW=     0.0000000   eefxpot=  -231.3855195 |
|      hbond=     8.3645647        noe=   500.1235490       tDB=    18.4471750 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40438 ---- delta_t= 0.0063663 --*
| E(kin)+E(poten)=      2787.784 E(kin)=      1991.839 temperature=   2901.126 |
|   E(poten)=   795.9447044       grad=    12.8853978      ANGL=    53.0601331 |
|       BOND=     1.6910294       CDIH=   143.2682533      HBDA=     0.2119598 |
|       IMPR=   285.9626564        VDW=     0.0000000   eefxpot=  -223.9465847 |
|      hbond=     4.9870534        noe=   512.2170111       tDB=    18.4931925 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063663 --*
| E(kin)+E(poten)=      2793.954 E(kin)=      1991.839 temperature=   2901.126 |
|   E(poten)=   802.1150956       grad=    12.9223502      ANGL=    53.2353031 |
|       BOND=     1.6910294       CDIH=   143.2682533      HBDA=     0.2119598 |
|       IMPR=   288.3411382        VDW=     0.0000000   eefxpot=  -225.8092506 |
|      hbond=     4.9870534        noe=   517.2311411       tDB=    18.9584679 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4014 ---- delta_t= 0.0077378 --*
| E(kin)+E(poten)=      2691.499 E(kin)=      1967.841 temperature=   2866.172 |
|   E(poten)=   723.6578174       grad=    11.5059064      ANGL=    59.6682343 |
|       BOND=     3.7361728       CDIH=    92.0138431      HBDA=     0.0960074 |
|       IMPR=   310.0253728        VDW=     0.0000000   eefxpot=  -250.8797836 |
|      hbond=     1.4145600        noe=   488.9087974       tDB=    18.6746132 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0077378 --*
| E(kin)+E(poten)=      2697.443 E(kin)=      1967.841 temperature=   2866.172 |
|   E(poten)=   729.6022421       grad=    11.5508078      ANGL=    59.8652296 |
|       BOND=     3.7361728       CDIH=    92.0138431      HBDA=     0.0960074 |
|       IMPR=   312.6038293        VDW=     0.0000000   eefxpot=  -252.9663309 |
|      hbond=     1.4145600        noe=   493.6944770       tDB=    19.1444539 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     56 ---- time=   0.40677 ---- delta_t= 0.0086093 --*
| E(kin)+E(poten)=      2744.934 E(kin)=      1984.627 temperature=   2890.621 |
|   E(poten)=   760.3079139       grad=    13.1339208      ANGL=    57.0687989 |
|       BOND=    23.8743896       CDIH=   107.5256492      HBDA=     2.2529051 |
|       IMPR=   245.4196239        VDW=     0.0000000   eefxpot=  -165.6091451 |
|      hbond=     3.1189827        noe=   467.2776661       tDB=    19.3790435 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0086093 --*
| E(kin)+E(poten)=      2750.848 E(kin)=      1984.627 temperature=   2890.621 |
|   E(poten)=   766.2217828       grad=    13.1710748      ANGL=    57.2572071 |
|       BOND=    23.8743896       CDIH=   107.5256492      HBDA=     2.2529051 |
|       IMPR=   247.4608141        VDW=     0.0000000   eefxpot=  -166.9865401 |
|      hbond=     3.1189827        noe=   471.8517686       tDB=    19.8666065 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40209 ---- delta_t= 0.0074504 --*
| E(kin)+E(poten)=      2707.732 E(kin)=      1938.526 temperature=   2823.476 |
|   E(poten)=   769.2055963       grad=    13.0263752      ANGL=    91.6924350 |
|       BOND=     4.0550522       CDIH=    70.5144943      HBDA=     3.4558380 |
|       IMPR=   304.9716524        VDW=     0.0000000   eefxpot=  -202.9454179 |
|      hbond=     3.7436221        noe=   474.0555497       tDB=    19.6623705 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074504 --*
| E(kin)+E(poten)=      2714.018 E(kin)=      1938.526 temperature=   2823.476 |
|   E(poten)=   775.4920000       grad=    13.0793996      ANGL=    91.9951586 |
|       BOND=     4.0550522       CDIH=    70.5144943      HBDA=     3.4558380 |
|       IMPR=   307.5080391        VDW=     0.0000000   eefxpot=  -204.6332733 |
|      hbond=     3.7436221        noe=   478.6960061       tDB=    20.1570629 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40654 ---- delta_t=  0.006775 --*
| E(kin)+E(poten)=      2716.548 E(kin)=      1964.951 temperature=   2861.964 |
|   E(poten)=   751.5966032       grad=    11.9979773      ANGL=    48.4156530 |
|       BOND=     0.5585262       CDIH=   101.3289727      HBDA=     4.8042694 |
|       IMPR=   305.6971322        VDW=     0.0000000   eefxpot=  -182.0773303 |
|      hbond=     5.4097985        noe=   447.1413335       tDB=    20.3182481 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006775 --*
| E(kin)+E(poten)=      2722.624 E(kin)=      1964.951 temperature=   2861.964 |
|   E(poten)=   757.6727923       grad=    12.0439659      ANGL=    48.5754901 |
|       BOND=     0.5585262       CDIH=   101.3289727      HBDA=     4.8042694 |
|       IMPR=   308.2396697        VDW=     0.0000000   eefxpot=  -183.5916999 |
|      hbond=     5.4097985        noe=   451.5183256       tDB=    20.8294400 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40461 ---- delta_t=  0.005827 --*
| E(kin)+E(poten)=      2676.550 E(kin)=      1976.168 temperature=   2878.302 |
|   E(poten)=   700.3819551       grad=    13.7533380      ANGL=    57.1665666 |
|       BOND=    11.8420261       CDIH=   126.7156973      HBDA=     1.5969421 |
|       IMPR=   317.5102716        VDW=     0.0000000   eefxpot=  -244.7959440 |
|      hbond=     0.8087844        noe=   408.8988727       tDB=    20.6387382 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005827 --*
| E(kin)+E(poten)=      2681.866 E(kin)=      1976.168 temperature=   2878.302 |
|   E(poten)=   705.6973427       grad=    13.7938350      ANGL=    57.3553066 |
|       BOND=    11.8420261       CDIH=   126.7156973      HBDA=     1.5969421 |
|       IMPR=   320.1510003        VDW=     0.0000000   eefxpot=  -246.8319086 |
|      hbond=     0.8087844        noe=   412.9014973       tDB=    21.1579971 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40297 ---- delta_t= 0.0072847 --*
| E(kin)+E(poten)=      2780.387 E(kin)=      1937.340 temperature=   2821.747 |
|   E(poten)=   843.0475427       grad=    13.7022063      ANGL=    67.5766125 |
|       BOND=    13.4720367       CDIH=   119.1301462      HBDA=     2.5337582 |
|       IMPR=   345.9527394        VDW=     0.0000000   eefxpot=  -206.5323423 |
|      hbond=    21.9331871        noe=   457.4705289       tDB=    21.5108760 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072847 --*
| E(kin)+E(poten)=      2786.789 E(kin)=      1937.340 temperature=   2821.747 |
|   E(poten)=   849.4495065       grad=    13.7466007      ANGL=    67.7997067 |
|       BOND=    13.4720367       CDIH=   119.1301462      HBDA=     2.5337582 |
|       IMPR=   348.8302019        VDW=     0.0000000   eefxpot=  -208.2501755 |
|      hbond=    21.9331871        noe=   461.9485720       tDB=    22.0520731 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40438 ---- delta_t= 0.0069283 --*
| E(kin)+E(poten)=      2700.371 E(kin)=      1940.441 temperature=   2826.264 |
|   E(poten)=   759.9299057       grad=    12.5212513      ANGL=    52.4030329 |
|       BOND=     3.6092919       CDIH=   106.6888140      HBDA=     0.0123388 |
|       IMPR=   296.6167568        VDW=     0.0000000   eefxpot=  -172.3984612 |
|      hbond=    13.4845620        noe=   437.6373155       tDB=    21.8762549 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069283 --*
| E(kin)+E(poten)=      2706.411 E(kin)=      1940.441 temperature=   2826.264 |
|   E(poten)=   765.9703787       grad=    12.5678973      ANGL=    52.5760417 |
|       BOND=     3.6092919       CDIH=   106.6888140      HBDA=     0.0123388 |
|       IMPR=   299.0836619        VDW=     0.0000000   eefxpot=  -173.8322664 |
|      hbond=    13.4845620        noe=   441.9212854       tDB=    22.4266492 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40462 ---- delta_t= 0.0073745 --*
| E(kin)+E(poten)=      2735.919 E(kin)=      1924.104 temperature=   2802.469 |
|   E(poten)=   811.8152564       grad=    13.3246297      ANGL=    66.3006623 |
|       BOND=    12.6448077       CDIH=   100.0956635      HBDA=     4.6390807 |
|       IMPR=   302.4113514        VDW=     0.0000000   eefxpot=  -172.3573380 |
|      hbond=     5.8614129        noe=   469.7148620       tDB=    22.5047539 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073745 --*
| E(kin)+E(poten)=      2742.384 E(kin)=      1924.104 temperature=   2802.469 |
|   E(poten)=   818.2799432       grad=    13.3720740      ANGL=    66.5195483 |
|       BOND=    12.6448077       CDIH=   100.0956635      HBDA=     4.6390807 |
|       IMPR=   304.9266396        VDW=     0.0000000   eefxpot=  -173.7909098 |
|      hbond=     5.8614129        noe=   474.3127432       tDB=    23.0709571 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40232 ---- delta_t= 0.0066095 --*
| E(kin)+E(poten)=      2631.211 E(kin)=      1919.931 temperature=   2796.391 |
|   E(poten)=   711.2799358       grad=    11.5157159      ANGL=    52.6010475 |
|       BOND=     3.0869559       CDIH=    76.7525563      HBDA=     0.0472244 |
|       IMPR=   284.5358572        VDW=     0.0000000   eefxpot=  -216.0567230 |
|      hbond=     1.6050370        noe=   485.6442087       tDB=    23.0637720 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066095 --*
| E(kin)+E(poten)=      2637.288 E(kin)=      1919.931 temperature=   2796.391 |
|   E(poten)=   717.3573593       grad=    11.5622584      ANGL=    52.7747096 |
|       BOND=     3.0869559       CDIH=    76.7525563      HBDA=     0.0472244 |
|       IMPR=   286.9023049        VDW=     0.0000000   eefxpot=  -217.8536386 |
|      hbond=     1.6050370        noe=   490.3981686       tDB=    23.6440414 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40462 ---- delta_t=  0.008337 --*
| E(kin)+E(poten)=      2728.286 E(kin)=      1905.117 temperature=   2774.815 |
|   E(poten)=   823.1691962       grad=    13.2106656      ANGL=    63.8020518 |
|       BOND=    10.3101267       CDIH=    94.9521010      HBDA=     9.2691843 |
|       IMPR=   354.5445797        VDW=     0.0000000   eefxpot=  -253.0231954 |
|      hbond=     8.3471949        noe=   511.5746582       tDB=    23.3924949 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.008337 --*
| E(kin)+E(poten)=      2734.937 E(kin)=      1905.117 temperature=   2774.815 |
|   E(poten)=   829.8203379       grad=    13.2594268      ANGL=    64.0126837 |
|       BOND=    10.3101267       CDIH=    94.9521010      HBDA=     9.2691843 |
|       IMPR=   357.4933181        VDW=     0.0000000   eefxpot=  -255.1275830 |
|      hbond=     8.3471949        noe=   516.5822792       tDB=    23.9810330 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40286 ---- delta_t= 0.0067607 --*
| E(kin)+E(poten)=      2700.948 E(kin)=      1915.315 temperature=   2789.668 |
|   E(poten)=   785.6328580       grad=    13.3781195      ANGL=    40.2529751 |
|       BOND=    17.3735834       CDIH=   122.6722021      HBDA=     2.2302911 |
|       IMPR=   264.0401607        VDW=     0.0000000   eefxpot=  -220.2470886 |
|      hbond=    17.2312137        noe=   518.1488531       tDB=    23.9306674 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067607 --*
| E(kin)+E(poten)=      2707.119 E(kin)=      1915.315 temperature=   2789.668 |
|   E(poten)=   791.8041177       grad=    13.4219826      ANGL=    40.3858722 |
|       BOND=    17.3735834       CDIH=   122.6722021      HBDA=     2.2302911 |
|       IMPR=   266.2362144        VDW=     0.0000000   eefxpot=  -222.0789101 |
|      hbond=    17.2312137        noe=   523.2209033       tDB=    24.5327475 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40387 ---- delta_t= 0.0074414 --*
| E(kin)+E(poten)=      2658.423 E(kin)=      1883.130 temperature=   2742.790 |
|   E(poten)=   775.2928608       grad=    12.5062528      ANGL=    65.5648184 |
|       BOND=     6.4045640       CDIH=    61.8178872      HBDA=     0.0000000 |
|       IMPR=   348.2773634        VDW=     0.0000000   eefxpot=  -198.1041508 |
|      hbond=     8.7919907        noe=   458.0852594       tDB=    24.4551284 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0074414 --*
| E(kin)+E(poten)=      2664.987 E(kin)=      1883.130 temperature=   2742.790 |
|   E(poten)=   781.8577586       grad=    12.5621177      ANGL=    65.7812821 |
|       BOND=     6.4045640       CDIH=    61.8178872      HBDA=     0.0000000 |
|       IMPR=   351.1740904        VDW=     0.0000000   eefxpot=  -199.7518423 |
|      hbond=     8.7919907        noe=   462.5693835       tDB=    25.0704029 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40262 ---- delta_t=  0.007953 --*
| E(kin)+E(poten)=      2623.903 E(kin)=      1889.254 temperature=   2751.710 |
|   E(poten)=   734.6490983       grad=    12.8601784      ANGL=    56.1580565 |
|       BOND=    10.3851302       CDIH=    96.8796913      HBDA=     1.6319277 |
|       IMPR=   350.4134876        VDW=     0.0000000   eefxpot=  -234.6152481 |
|      hbond=     3.9115430        noe=   424.4344609       tDB=    25.4500491 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007953 --*
| E(kin)+E(poten)=      2629.847 E(kin)=      1889.254 temperature=   2751.710 |
|   E(poten)=   740.5925813       grad=    12.9116889      ANGL=    56.3434485 |
|       BOND=    10.3851302       CDIH=    96.8796913      HBDA=     1.6319277 |
|       IMPR=   353.3278442        VDW=     0.0000000   eefxpot=  -236.5665214 |
|      hbond=     3.9115430        noe=   428.5891617       tDB=    26.0903560 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     57 ---- time=   0.40516 ---- delta_t= 0.0069568 --*
| E(kin)+E(poten)=      2607.541 E(kin)=      1858.281 temperature=   2706.597 |
|   E(poten)=   749.2599082       grad=    12.5009294      ANGL=    72.0947025 |
|       BOND=     6.5903844       CDIH=   105.5322110      HBDA=     0.8755334 |
|       IMPR=   317.0295798        VDW=     0.0000000   eefxpot=  -232.9527089 |
|      hbond=     9.3370756        noe=   444.4915507       tDB=    26.2615797 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069568 --*
| E(kin)+E(poten)=      2613.490 E(kin)=      1858.281 temperature=   2706.597 |
|   E(poten)=   755.2090221       grad=    12.5488254      ANGL=    72.3327277 |
|       BOND=     6.5903844       CDIH=   105.5322110      HBDA=     0.8755334 |
|       IMPR=   319.6663614        VDW=     0.0000000   eefxpot=  -234.8902109 |
|      hbond=     9.3370756        noe=   448.8426372       tDB=    26.9223021 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40582 ---- delta_t= 0.0069533 --*
| E(kin)+E(poten)=      2602.635 E(kin)=      1872.112 temperature=   2726.743 |
|   E(poten)=   730.5223040       grad=    11.9113265      ANGL=    66.0238712 |
|       BOND=     1.8937347       CDIH=    69.0783154      HBDA=     2.9189688 |
|       IMPR=   320.4509633        VDW=     0.0000000   eefxpot=  -224.6110279 |
|      hbond=     0.6796486        noe=   467.3720553       tDB=    26.7157746 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069533 --*
| E(kin)+E(poten)=      2608.897 E(kin)=      1872.112 temperature=   2726.743 |
|   E(poten)=   736.7844487       grad=    11.9666381      ANGL=    66.2418443 |
|       BOND=     1.8937347       CDIH=    69.0783154      HBDA=     2.9189688 |
|       IMPR=   323.1160946        VDW=     0.0000000   eefxpot=  -226.4790761 |
|      hbond=     0.6796486        noe=   471.9469897       tDB=    27.3879288 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40385 ---- delta_t= 0.0079467 --*
| E(kin)+E(poten)=      2568.157 E(kin)=      1862.504 temperature=   2712.748 |
|   E(poten)=   705.6535378       grad=    12.4170246      ANGL=    50.6166741 |
|       BOND=    16.3804135       CDIH=    87.0881672      HBDA=     3.9013546 |
|       IMPR=   323.2386456        VDW=     0.0000000   eefxpot=  -262.3241597 |
|      hbond=     7.9241337        noe=   451.7590970       tDB=    27.0692117 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0079467 --*
| E(kin)+E(poten)=      2573.934 E(kin)=      1862.504 temperature=   2712.748 |
|   E(poten)=   711.4304972       grad=    12.4644759      ANGL=    50.7837831 |
|       BOND=    16.3804135       CDIH=    87.0881672      HBDA=     3.9013546 |
|       IMPR=   325.9270512        VDW=     0.0000000   eefxpot=  -264.5059338 |
|      hbond=     7.9241337        noe=   456.1812664       tDB=    27.7502613 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40472 ---- delta_t= 0.0073146 --*
| E(kin)+E(poten)=      2675.894 E(kin)=      1841.803 temperature=   2682.598 |
|   E(poten)=   834.0905655       grad=    13.5378240      ANGL=    38.6403172 |
|       BOND=    11.5319415       CDIH=   121.3010544      HBDA=     7.8367838 |
|       IMPR=   314.3606744        VDW=     0.0000000   eefxpot=  -175.1727122 |
|      hbond=    11.7659827        noe=   475.4648345       tDB=    28.3616892 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073146 --*
| E(kin)+E(poten)=      2682.547 E(kin)=      1841.803 temperature=   2682.598 |
|   E(poten)=   840.7435877       grad=    13.5861512      ANGL=    38.7678866 |
|       BOND=    11.5319415       CDIH=   121.3010544      HBDA=     7.8367838 |
|       IMPR=   316.9753302        VDW=     0.0000000   eefxpot=  -176.6296894 |
|      hbond=    11.7659827        noe=   480.1190578       tDB=    29.0752401 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40228 ---- delta_t= 0.0062514 --*
| E(kin)+E(poten)=      2542.311 E(kin)=      1806.919 temperature=   2631.789 |
|   E(poten)=   735.3916437       grad=    12.6966940      ANGL=    66.3282190 |
|       BOND=     6.9189918       CDIH=    93.5953017      HBDA=     0.0000000 |
|       IMPR=   286.2008122        VDW=     0.0000000   eefxpot=  -202.1257589 |
|      hbond=     3.1962603        noe=   452.4814834       tDB=    28.7963342 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062514 --*
| E(kin)+E(poten)=      2548.383 E(kin)=      1806.919 temperature=   2631.789 |
|   E(poten)=   741.4636801       grad=    12.7455608      ANGL=    66.5471963 |
|       BOND=     6.9189918       CDIH=    93.5953017      HBDA=     0.0000000 |
|       IMPR=   288.5811690        VDW=     0.0000000   eefxpot=  -203.8068563 |
|      hbond=     3.1962603        noe=   456.9107859       tDB=    29.5208313 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40279 ---- delta_t=  0.004521 --*
| E(kin)+E(poten)=      2496.983 E(kin)=      1841.175 temperature=   2681.683 |
|   E(poten)=   655.8084458       grad=    12.3769483      ANGL=    59.8458309 |
|       BOND=     6.5568849       CDIH=    89.1033319      HBDA=     2.1969829 |
|       IMPR=   247.8570482        VDW=     0.0000000   eefxpot=  -256.1055078 |
|      hbond=     2.4064135        noe=   474.7038966       tDB=    29.2435647 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004521 --*
| E(kin)+E(poten)=      2502.495 E(kin)=      1841.175 temperature=   2681.683 |
|   E(poten)=   661.3198801       grad=    12.4221673      ANGL=    60.0434147 |
|       BOND=     6.5568849       CDIH=    89.1033319      HBDA=     2.1969829 |
|       IMPR=   249.9184275        VDW=     0.0000000   eefxpot=  -258.2354880 |
|      hbond=     2.4064135        noe=   479.3505998       tDB=    29.9793128 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40017 ---- delta_t= 0.0059867 --*
| E(kin)+E(poten)=      2489.000 E(kin)=      1796.326 temperature=   2616.360 |
|   E(poten)=   692.6746381       grad=    13.7451212      ANGL=    60.5081498 |
|       BOND=    19.6774887       CDIH=   122.3596956      HBDA=     2.2146160 |
|       IMPR=   290.7768638        VDW=     0.0000000   eefxpot=  -304.1504685 |
|      hbond=     1.9708628        noe=   469.5385709       tDB=    29.7788590 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059867 --*
| E(kin)+E(poten)=      2494.434 E(kin)=      1796.326 temperature=   2616.360 |
|   E(poten)=   698.1086933       grad=    13.7854767      ANGL=    60.7079135 |
|       BOND=    19.6774887       CDIH=   122.3596956      HBDA=     2.2146160 |
|       IMPR=   293.1952837        VDW=     0.0000000   eefxpot=  -306.6801180 |
|      hbond=     1.9708628        noe=   474.1348727       tDB=    30.5280783 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40458 ---- delta_t= 0.0059632 --*
| E(kin)+E(poten)=      2467.051 E(kin)=      1820.561 temperature=   2651.659 |
|   E(poten)=   646.4896018       grad=    11.5736275      ANGL=    58.8302674 |
|       BOND=     6.3988584       CDIH=    74.9173468      HBDA=     0.1507985 |
|       IMPR=   294.0484135        VDW=     0.0000000   eefxpot=  -262.5248667 |
|      hbond=     7.0429949        noe=   436.8789885       tDB=    30.7468006 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059632 --*
| E(kin)+E(poten)=      2472.557 E(kin)=      1820.561 temperature=   2651.659 |
|   E(poten)=   651.9960307       grad=    11.6218462      ANGL=    59.0244832 |
|       BOND=     6.3988584       CDIH=    74.9173468      HBDA=     0.1507985 |
|       IMPR=   296.4941251        VDW=     0.0000000   eefxpot=  -264.7083851 |
|      hbond=     7.0429949        noe=   441.1554396       tDB=    31.5203692 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40375 ---- delta_t= 0.0063699 --*
| E(kin)+E(poten)=      2408.818 E(kin)=      1772.427 temperature=   2581.551 |
|   E(poten)=   636.3905748       grad=    12.4889104      ANGL=    71.9566348 |
|       BOND=     8.4171661       CDIH=    90.4349070      HBDA=     1.2209350 |
|       IMPR=   289.3577406        VDW=     0.0000000   eefxpot=  -249.2266050 |
|      hbond=    20.2125533        noe=   372.2412264       tDB=    31.7760166 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063699 --*
| E(kin)+E(poten)=      2413.832 E(kin)=      1772.427 temperature=   2581.551 |
|   E(poten)=   641.4052129       grad=    12.5388185      ANGL=    72.1942001 |
|       BOND=     8.4171661       CDIH=    90.4349070      HBDA=     1.2209350 |
|       IMPR=   291.7643530        VDW=     0.0000000   eefxpot=  -251.2994435 |
|      hbond=    20.2125533        noe=   375.8850572       tDB=    32.5754846 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=    0.4056 ---- delta_t= 0.0071219 --*
| E(kin)+E(poten)=      2440.297 E(kin)=      1787.592 temperature=   2603.638 |
|   E(poten)=   652.7052259       grad=    12.8658451      ANGL=    52.5444302 |
|       BOND=     3.3111363       CDIH=   150.0266254      HBDA=     0.9374990 |
|       IMPR=   280.4771375        VDW=     0.0000000   eefxpot=  -238.4716172 |
|      hbond=     4.5962698        noe=   366.7943935       tDB=    32.4893514 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071219 --*
| E(kin)+E(poten)=      2445.228 E(kin)=      1787.592 temperature=   2603.638 |
|   E(poten)=   657.6358885       grad=    12.9123910      ANGL=    52.7179050 |
|       BOND=     3.3111363       CDIH=   150.0266254      HBDA=     0.9374990 |
|       IMPR=   282.8098045        VDW=     0.0000000   eefxpot=  -240.4549335 |
|      hbond=     4.5962698        noe=   370.3848415       tDB=    33.3067406 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=     0.401 ---- delta_t= 0.0075816 --*
| E(kin)+E(poten)=      2392.431 E(kin)=      1764.864 temperature=   2570.536 |
|   E(poten)=   627.5665424       grad=    13.0885853      ANGL=    77.5090338 |
|       BOND=     9.9282325       CDIH=    86.0583999      HBDA=     0.8479447 |
|       IMPR=   272.1485272        VDW=     0.0000000   eefxpot=  -224.8973559 |
|      hbond=    14.9260642        noe=   357.7321781       tDB=    33.3135180 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0075816 --*
| E(kin)+E(poten)=      2397.420 E(kin)=      1764.864 temperature=   2570.536 |
|   E(poten)=   632.5553764       grad=    13.1393906      ANGL=    77.7649247 |
|       BOND=     9.9282325       CDIH=    86.0583999      HBDA=     0.8479447 |
|       IMPR=   274.4119901        VDW=     0.0000000   eefxpot=  -226.7678303 |
|      hbond=    14.9260642        noe=   361.2339679       tDB=    34.1516827 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40312 ---- delta_t= 0.0073517 --*
| E(kin)+E(poten)=      2389.770 E(kin)=      1743.392 temperature=   2539.262 |
|   E(poten)=   646.3773578       grad=    13.4896809      ANGL=    61.3262168 |
|       BOND=     0.9077962       CDIH=   101.4556778      HBDA=     0.9707720 |
|       IMPR=   284.3867200        VDW=     0.0000000   eefxpot=  -221.4206905 |
|      hbond=     9.1738822        noe=   375.8271742       tDB=    33.7498091 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073517 --*
| E(kin)+E(poten)=      2395.024 E(kin)=      1743.392 temperature=   2539.262 |
|   E(poten)=   651.6315414       grad=    13.5416759      ANGL=    61.5286758 |
|       BOND=     0.9077962       CDIH=   101.4556778      HBDA=     0.9707720 |
|       IMPR=   286.7520257        VDW=     0.0000000   eefxpot=  -223.2622941 |
|      hbond=     9.1738822        noe=   379.5060720       tDB=    34.5989338 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40364 ---- delta_t= 0.0065035 --*
| E(kin)+E(poten)=      2419.468 E(kin)=      1753.526 temperature=   2554.021 |
|   E(poten)=   665.9423434       grad=    13.4839875      ANGL=    70.6098544 |
|       BOND=     6.1200083       CDIH=   123.5370661      HBDA=     3.1788457 |
|       IMPR=   298.2795517        VDW=     0.0000000   eefxpot=  -280.7611790 |
|      hbond=     1.1023189        noe=   409.2754990       tDB=    34.6003783 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065035 --*
| E(kin)+E(poten)=      2424.724 E(kin)=      1753.526 temperature=   2554.021 |
|   E(poten)=   671.1980000       grad=    13.5307673      ANGL=    70.8429806 |
|       BOND=     6.1200083       CDIH=   123.5370661      HBDA=     3.1788457 |
|       IMPR=   300.7602971        VDW=     0.0000000   eefxpot=  -283.0962268 |
|      hbond=     1.1023189        noe=   413.2818111       tDB=    35.4708990 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=    0.4053 ---- delta_t= 0.0072445 --*
| E(kin)+E(poten)=      2264.061 E(kin)=      1730.152 temperature=   2519.976 |
|   E(poten)=   533.9097376       grad=    12.6906109      ANGL=    65.2654855 |
|       BOND=     7.3363643       CDIH=    97.5292291      HBDA=     2.8492361 |
|       IMPR=   245.6723297        VDW=     0.0000000   eefxpot=  -302.6472609 |
|      hbond=     2.1115532        noe=   380.3794080       tDB=    35.4133926 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072445 --*
| E(kin)+E(poten)=      2268.417 E(kin)=      1730.152 temperature=   2519.976 |
|   E(poten)=   538.2657521       grad=    12.7365686      ANGL=    65.4809561 |
|       BOND=     7.3363643       CDIH=    97.5292291      HBDA=     2.8492361 |
|       IMPR=   247.7157143        VDW=     0.0000000   eefxpot=  -305.1645357 |
|      hbond=     2.1115532        noe=   384.1028710       tDB=    36.3043636 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40053 ---- delta_t= 0.0069372 --*
| E(kin)+E(poten)=      2404.716 E(kin)=      1749.435 temperature=   2548.063 |
|   E(poten)=   655.2813229       grad=    13.6788244      ANGL=    64.8914446 |
|       BOND=    11.6386373       CDIH=   115.7659394      HBDA=     0.9654921 |
|       IMPR=   328.3174032        VDW=     0.0000000   eefxpot=  -305.2881013 |
|      hbond=    11.6243017        noe=   390.9527779       tDB=    36.4134280 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069372 --*
| E(kin)+E(poten)=      2409.865 E(kin)=      1749.435 temperature=   2548.063 |
|   E(poten)=   660.4301242       grad=    13.7300606      ANGL=    65.1056802 |
|       BOND=    11.6386373       CDIH=   115.7659394      HBDA=     0.9654921 |
|       IMPR=   331.0480463        VDW=     0.0000000   eefxpot=  -307.8272077 |
|      hbond=    11.6243017        noe=   394.7796677       tDB=    37.3295673 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40574 ---- delta_t= 0.0063476 --*
| E(kin)+E(poten)=      2316.820 E(kin)=      1728.337 temperature=   2517.334 |
|   E(poten)=   588.4831228       grad=    12.6033140      ANGL=    72.8169651 |
|       BOND=     0.9328839       CDIH=   110.9261143      HBDA=     0.1265456 |
|       IMPR=   273.8600283        VDW=     0.0000000   eefxpot=  -309.6800031 |
|      hbond=    11.7385308        noe=   390.1773838       tDB=    37.5846739 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063476 --*
| E(kin)+E(poten)=      2321.528 E(kin)=      1728.337 temperature=   2517.334 |
|   E(poten)=   593.1906507       grad=    12.6504482      ANGL=    73.0573637 |
|       BOND=     0.9328839       CDIH=   110.9261143      HBDA=     0.1265456 |
|       IMPR=   276.1376165        VDW=     0.0000000   eefxpot=  -312.2554922 |
|      hbond=    11.7385308        noe=   393.9968004       tDB=    38.5302876 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40156 ---- delta_t= 0.0067135 --*
| E(kin)+E(poten)=      2219.385 E(kin)=      1710.798 temperature=   2491.788 |
|   E(poten)=   508.5870805       grad=    13.4638321      ANGL=    81.1442131 |
|       BOND=     3.1316975       CDIH=    96.6771685      HBDA=     0.9946813 |
|       IMPR=   297.9175921        VDW=     0.0000000   eefxpot=  -375.4076385 |
|      hbond=     3.7756682        noe=   362.1918855       tDB=    38.1618128 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067135 --*
| E(kin)+E(poten)=      2223.514 E(kin)=      1710.798 temperature=   2491.788 |
|   E(poten)=   512.7160020       grad=    13.5142539      ANGL=    81.4120974 |
|       BOND=     3.1316975       CDIH=    96.6771685      HBDA=     0.9946813 |
|       IMPR=   300.3954176        VDW=     0.0000000   eefxpot=  -378.5299603 |
|      hbond=     3.7756682        noe=   365.7372942       tDB=    39.1219376 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40054 ---- delta_t= 0.0064132 --*
| E(kin)+E(poten)=      2258.613 E(kin)=      1719.721 temperature=   2504.785 |
|   E(poten)=   538.8916292       grad=    12.2783085      ANGL=    65.2225112 |
|       BOND=     8.1717615       CDIH=    82.8845183      HBDA=     1.8072520 |
|       IMPR=   248.9808754        VDW=     0.0000000   eefxpot=  -320.4939549 |
|      hbond=     4.8786925        noe=   407.9874210       tDB=    39.4525522 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064132 --*
| E(kin)+E(poten)=      2263.220 E(kin)=      1719.721 temperature=   2504.785 |
|   E(poten)=   543.4984902       grad=    12.3243405      ANGL=    65.4378507 |
|       BOND=     8.1717615       CDIH=    82.8845183      HBDA=     1.8072520 |
|       IMPR=   251.0516762        VDW=     0.0000000   eefxpot=  -323.1595377 |
|      hbond=     4.8786925        noe=   411.9811380       tDB=    40.4451387 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40065 ---- delta_t= 0.0067345 --*
| E(kin)+E(poten)=      2236.205 E(kin)=      1691.475 temperature=   2463.643 |
|   E(poten)=   544.7308779       grad=    12.5017831      ANGL=    75.2507260 |
|       BOND=     2.3353043       CDIH=    96.1106212      HBDA=     0.9683419 |
|       IMPR=   274.5093150        VDW=     0.0000000   eefxpot=  -352.4067141 |
|      hbond=     0.1153911        noe=   407.9666365       tDB=    39.8812560 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067345 --*
| E(kin)+E(poten)=      2240.803 E(kin)=      1691.475 temperature=   2463.643 |
|   E(poten)=   549.3282661       grad=    12.5498915      ANGL=    75.4991494 |
|       BOND=     2.3353043       CDIH=    96.1106212      HBDA=     0.9683419 |
|       IMPR=   276.7924122        VDW=     0.0000000   eefxpot=  -355.3376849 |
|      hbond=     0.1153911        noe=   411.9600789       tDB=    40.8846519 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40523 ---- delta_t= 0.0072164 --*
| E(kin)+E(poten)=      2280.762 E(kin)=      1703.458 temperature=   2481.097 |
|   E(poten)=   577.3043546       grad=    13.8346115      ANGL=    58.5783541 |
|       BOND=     3.8819253       CDIH=   144.7389555      HBDA=     0.6199474 |
|       IMPR=   311.6000956        VDW=     0.0000000   eefxpot=  -360.9538454 |
|      hbond=     2.3937282        noe=   375.5375560       tDB=    40.9076380 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072164 --*
| E(kin)+E(poten)=      2285.250 E(kin)=      1703.458 temperature=   2481.097 |
|   E(poten)=   581.7925684       grad=    13.8841198      ANGL=    58.7717494 |
|       BOND=     3.8819253       CDIH=   144.7389555      HBDA=     0.6199474 |
|       IMPR=   314.1917877        VDW=     0.0000000   eefxpot=  -363.9560306 |
|      hbond=     2.3937282        noe=   379.2136594       tDB=    41.9368463 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40434 ---- delta_t= 0.0053075 --*
| E(kin)+E(poten)=      2250.176 E(kin)=      1678.096 temperature=   2444.158 |
|   E(poten)=   572.0794914       grad=    13.9869694      ANGL=    58.3950709 |
|       BOND=     5.5024360       CDIH=   124.1739458      HBDA=     0.0536433 |
|       IMPR=   269.3041523        VDW=     0.0000000   eefxpot=  -337.3143513 |
|      hbond=     4.1761521        noe=   405.3551717       tDB=    42.4332706 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053075 --*
| E(kin)+E(poten)=      2254.838 E(kin)=      1678.096 temperature=   2444.158 |
|   E(poten)=   576.7421110       grad=    14.0312781      ANGL=    58.5878596 |
|       BOND=     5.5024360       CDIH=   124.1739458      HBDA=     0.0536433 |
|       IMPR=   271.5439942        VDW=     0.0000000   eefxpot=  -340.1198439 |
|      hbond=     4.1761521        noe=   409.3230673       tDB=    43.5008567 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40132 ---- delta_t= 0.0064633 --*
| E(kin)+E(poten)=      2163.121 E(kin)=      1684.449 temperature=   2453.411 |
|   E(poten)=   478.6720599       grad=    12.2054712      ANGL=    62.4770076 |
|       BOND=     4.6714066       CDIH=    79.5434137      HBDA=     3.2204406 |
|       IMPR=   259.9533038        VDW=     0.0000000   eefxpot=  -346.7227763 |
|      hbond=     8.3502376        noe=   364.1596166       tDB=    43.0194098 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064633 --*
| E(kin)+E(poten)=      2167.253 E(kin)=      1684.449 temperature=   2453.411 |
|   E(poten)=   482.8037393       grad=    12.2551919      ANGL=    62.6832807 |
|       BOND=     4.6714066       CDIH=    79.5434137      HBDA=     3.2204406 |
|       IMPR=   262.1153000        VDW=     0.0000000   eefxpot=  -349.6064223 |
|      hbond=     8.3502376        noe=   367.7243305       tDB=    44.1017520 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40037 ---- delta_t= 0.0059415 --*
| E(kin)+E(poten)=      2218.818 E(kin)=      1672.973 temperature=   2436.695 |
|   E(poten)=   545.8455261       grad=    13.3669830      ANGL=    61.5942735 |
|       BOND=     1.7612570       CDIH=   126.1009605      HBDA=     2.5763568 |
|       IMPR=   250.2762765        VDW=     0.0000000   eefxpot=  -325.9240536 |
|      hbond=    13.6526800        noe=   371.2673174       tDB=    44.5404580 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059415 --*
| E(kin)+E(poten)=      2223.147 E(kin)=      1672.973 temperature=   2436.695 |
|   E(poten)=   550.1745555       grad=    13.4133297      ANGL=    61.7976146 |
|       BOND=     1.7612570       CDIH=   126.1009605      HBDA=     2.5763568 |
|       IMPR=   252.3578273        VDW=     0.0000000   eefxpot=  -328.6347678 |
|      hbond=    13.6526800        noe=   374.9015775       tDB=    45.6610496 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40486 ---- delta_t= 0.0060516 --*
| E(kin)+E(poten)=      2276.853 E(kin)=      1669.244 temperature=   2431.265 |
|   E(poten)=   607.6082432       grad=    13.2745851      ANGL=    51.1366995 |
|       BOND=     6.7689763       CDIH=   115.7561832      HBDA=     3.8170703 |
|       IMPR=   297.2796661        VDW=     0.0000000   eefxpot=  -294.2751685 |
|      hbond=     6.7025762        noe=   374.5207158       tDB=    45.9015242 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060516 --*
| E(kin)+E(poten)=      2281.867 E(kin)=      1669.244 temperature=   2431.265 |
|   E(poten)=   612.6229710       grad=    13.3253004      ANGL=    51.3055297 |
|       BOND=     6.7689763       CDIH=   115.7561832      HBDA=     3.8170703 |
|       IMPR=   299.7521652        VDW=     0.0000000   eefxpot=  -296.7226790 |
|      hbond=     6.7025762        noe=   378.1867729       tDB=    47.0563761 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40434 ---- delta_t= 0.0053701 --*
| E(kin)+E(poten)=      2156.017 E(kin)=      1661.053 temperature=   2419.334 |
|   E(poten)=   494.9637951       grad=    13.4303917      ANGL=    75.0458546 |
|       BOND=     1.7026541       CDIH=   130.1489386      HBDA=     3.3503079 |
|       IMPR=   212.4446915        VDW=     0.0000000   eefxpot=  -336.6986172 |
|      hbond=     2.2043885        noe=   359.7858300       tDB=    46.9797470 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053701 --*
| E(kin)+E(poten)=      2159.935 E(kin)=      1661.053 temperature=   2419.334 |
|   E(poten)=   498.8820155       grad=    13.4733874      ANGL=    75.2936094 |
|       BOND=     1.7026541       CDIH=   130.1489386      HBDA=     3.3503079 |
|       IMPR=   214.2116087        VDW=     0.0000000   eefxpot=  -339.4989629 |
|      hbond=     2.2043885        noe=   363.3077372       tDB=    48.1617339 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40115 ---- delta_t= 0.0057232 --*
| E(kin)+E(poten)=      2156.212 E(kin)=      1639.675 temperature=   2388.197 |
|   E(poten)=   516.5368185       grad=    12.4744127      ANGL=    56.9747436 |
|       BOND=     2.3874850       CDIH=   107.1341854      HBDA=     1.7399878 |
|       IMPR=   239.0191704        VDW=     0.0000000   eefxpot=  -320.1476998 |
|      hbond=    13.7247906        noe=   367.4080023       tDB=    48.2961530 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057232 --*
| E(kin)+E(poten)=      2160.537 E(kin)=      1639.675 temperature=   2388.197 |
|   E(poten)=   520.8617942       grad=    12.5259946      ANGL=    57.1628487 |
|       BOND=     2.3874850       CDIH=   107.1341854      HBDA=     1.7399878 |
|       IMPR=   241.0070867        VDW=     0.0000000   eefxpot=  -322.8103599 |
|      hbond=    13.7247906        noe=   371.0045024       tDB=    49.5112676 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40455 ---- delta_t= 0.0063702 --*
| E(kin)+E(poten)=      2059.790 E(kin)=      1646.439 temperature=   2398.049 |
|   E(poten)=   413.3510754       grad=    12.7542579      ANGL=    46.9263094 |
|       BOND=    14.3862130       CDIH=   122.5732693      HBDA=     0.0000000 |
|       IMPR=   220.3381493        VDW=     0.0000000   eefxpot=  -400.5499508 |
|      hbond=     4.9284166        noe=   355.9929267       tDB=    48.7557419 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063702 --*
| E(kin)+E(poten)=      2063.158 E(kin)=      1646.439 temperature=   2398.049 |
|   E(poten)=   416.7184760       grad=    12.7929203      ANGL=    47.0812279 |
|       BOND=    14.3862130       CDIH=   122.5732693      HBDA=     0.0000000 |
|       IMPR=   222.1707618        VDW=     0.0000000   eefxpot=  -403.8814340 |
|      hbond=     4.9284166        noe=   359.4776393       tDB=    49.9823821 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40363 ---- delta_t= 0.0070377 --*
| E(kin)+E(poten)=      2013.553 E(kin)=      1626.704 temperature=   2369.304 |
|   E(poten)=   386.8496561       grad=    11.9955540      ANGL=    50.3110307 |
|       BOND=     4.1327802       CDIH=   107.9792089      HBDA=     0.0700165 |
|       IMPR=   184.5204431        VDW=     0.0000000   eefxpot=  -358.6474784 |
|      hbond=     2.2059947        noe=   346.0068618       tDB=    50.2707985 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070377 --*
| E(kin)+E(poten)=      2016.923 E(kin)=      1626.704 temperature=   2369.304 |
|   E(poten)=   390.2193004       grad=    12.0375457      ANGL=    50.4771377 |
|       BOND=     4.1327802       CDIH=   107.9792089      HBDA=     0.0700165 |
|       IMPR=   186.0550992        VDW=     0.0000000   eefxpot=  -361.6303487 |
|      hbond=     2.2059947        noe=   349.3938211       tDB=    51.5355908 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40034 ---- delta_t= 0.0072521 --*
| E(kin)+E(poten)=      2005.173 E(kin)=      1629.385 temperature=   2373.209 |
|   E(poten)=   375.7878770       grad=    12.2677009      ANGL=    55.8660198 |
|       BOND=    10.0707596       CDIH=    54.6075982      HBDA=     4.7116015 |
|       IMPR=   295.0024912        VDW=     0.0000000   eefxpot=  -381.6059328 |
|      hbond=     1.8966603        noe=   283.5227520       tDB=    51.7159272 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072521 --*
| E(kin)+E(poten)=      2008.713 E(kin)=      1629.385 temperature=   2373.209 |
|   E(poten)=   379.3284956       grad=    12.3244075      ANGL=    56.0504499 |
|       BOND=    10.0707596       CDIH=    54.6075982      HBDA=     4.7116015 |
|       IMPR=   297.4560579        VDW=     0.0000000   eefxpot=  -384.7797895 |
|      hbond=     1.8966603        noe=   286.2981020       tDB=    53.0170557 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40492 ---- delta_t= 0.0064638 --*
| E(kin)+E(poten)=      2012.248 E(kin)=      1626.481 temperature=   2368.980 |
|   E(poten)=   385.7667628       grad=    12.3179393      ANGL=    77.1015095 |
|       BOND=     1.0104871       CDIH=    59.6839551      HBDA=     0.5789590 |
|       IMPR=   267.4239034        VDW=     0.0000000   eefxpot=  -342.0409288 |
|      hbond=     6.6999586        noe=   263.0481930       tDB=    52.2607258 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064638 --*
| E(kin)+E(poten)=      2015.772 E(kin)=      1626.481 temperature=   2368.980 |
|   E(poten)=   389.2904890       grad=    12.3742662      ANGL=    77.3560608 |
|       BOND=     1.0104871       CDIH=    59.6839551      HBDA=     0.5789590 |
|       IMPR=   269.6480976        VDW=     0.0000000   eefxpot=  -344.8857210 |
|      hbond=     6.6999586        noe=   265.6231205       tDB=    53.5755714 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40086 ---- delta_t= 0.0064429 --*
| E(kin)+E(poten)=      1973.538 E(kin)=      1605.024 temperature=   2337.728 |
|   E(poten)=   368.5133458       grad=    11.9957480      ANGL=    60.9803543 |
|       BOND=     1.0316869       CDIH=    70.9477126      HBDA=    12.0265586 |
|       IMPR=   212.1578740        VDW=     0.0000000   eefxpot=  -329.8764450 |
|      hbond=     4.8638089        noe=   282.5181297       tDB=    53.8636658 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064429 --*
| E(kin)+E(poten)=      1976.881 E(kin)=      1605.024 temperature=   2337.728 |
|   E(poten)=   371.8563145       grad=    12.0506382      ANGL=    61.1816809 |
|       BOND=     1.0316869       CDIH=    70.9477126      HBDA=    12.0265586 |
|       IMPR=   213.9223938        VDW=     0.0000000   eefxpot=  -332.6200316 |
|      hbond=     4.8638089        noe=   285.2836692       tDB=    55.2188353 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=    0.4049 ---- delta_t= 0.0062995 --*
| E(kin)+E(poten)=      1952.013 E(kin)=      1595.227 temperature=   2323.458 |
|   E(poten)=   356.7862040       grad=    13.1753132      ANGL=    85.0982251 |
|       BOND=     1.3906156       CDIH=    98.8066849      HBDA=     2.1664225 |
|       IMPR=   236.9284685        VDW=     0.0000000   eefxpot=  -425.4937774 |
|      hbond=     3.7135907        noe=   299.0462771       tDB=    55.1296969 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062995 --*
| E(kin)+E(poten)=      1955.040 E(kin)=      1595.227 temperature=   2323.458 |
|   E(poten)=   359.8131000       grad=    13.2285437      ANGL=    85.3791732 |
|       BOND=     1.3906156       CDIH=    98.8066849      HBDA=     2.1664225 |
|       IMPR=   238.8990665        VDW=     0.0000000   eefxpot=  -429.0327240 |
|      hbond=     3.7135907        noe=   301.9735386       tDB=    56.5167320 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40404 ---- delta_t= 0.0061063 --*
| E(kin)+E(poten)=      1978.267 E(kin)=      1574.166 temperature=   2292.782 |
|   E(poten)=   404.1017362       grad=    13.8681453      ANGL=    87.3348399 |
|       BOND=     2.2969001       CDIH=   110.5399956      HBDA=     2.7166537 |
|       IMPR=   277.9263954        VDW=     0.0000000   eefxpot=  -409.3400657 |
|      hbond=     2.4001574        noe=   272.6181731       tDB=    57.6086867 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061063 --*
| E(kin)+E(poten)=      1981.581 E(kin)=      1574.166 temperature=   2292.782 |
|   E(poten)=   407.4151185       grad=    13.9210634      ANGL=    87.6231651 |
|       BOND=     2.2969001       CDIH=   110.5399956      HBDA=     2.7166537 |
|       IMPR=   280.2378967        VDW=     0.0000000   eefxpot=  -412.7445286 |
|      hbond=     2.4001574        noe=   275.2868041       tDB=    59.0580743 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40648 ---- delta_t= 0.0067228 --*
| E(kin)+E(poten)=      1947.783 E(kin)=      1576.529 temperature=   2296.225 |
|   E(poten)=   371.2532612       grad=    13.9797086      ANGL=    75.8366754 |
|       BOND=     5.0423535       CDIH=   124.5754695      HBDA=     0.4832779 |
|       IMPR=   249.6485696        VDW=     0.0000000   eefxpot=  -407.9908267 |
|      hbond=    10.9627442        noe=   253.7456894       tDB=    58.9493085 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067228 --*
| E(kin)+E(poten)=      1950.683 E(kin)=      1576.529 temperature=   2296.225 |
|   E(poten)=   374.1536960       grad=    14.0266650      ANGL=    76.0870460 |
|       BOND=     5.0423535       CDIH=   124.5754695      HBDA=     0.4832779 |
|       IMPR=   251.7248929        VDW=     0.0000000   eefxpot=  -411.3840801 |
|      hbond=    10.9627442        noe=   256.2295546       tDB=    60.4324376 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40287 ---- delta_t= 0.0062043 --*
| E(kin)+E(poten)=      1985.376 E(kin)=      1544.475 temperature=   2249.537 |
|   E(poten)=   440.9012097       grad=    14.1642765      ANGL=    75.0599707 |
|       BOND=     2.9415633       CDIH=   115.7560994      HBDA=     1.4250979 |
|       IMPR=   313.9095899        VDW=     0.0000000   eefxpot=  -411.2187204 |
|      hbond=     1.8173475        noe=   281.3573552       tDB=    59.8529063 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062043 --*
| E(kin)+E(poten)=      1989.074 E(kin)=      1544.475 temperature=   2249.537 |
|   E(poten)=   444.5996576       grad=    14.2181785      ANGL=    75.3077794 |
|       BOND=     2.9415633       CDIH=   115.7560994      HBDA=     1.4250979 |
|       IMPR=   316.5204837        VDW=     0.0000000   eefxpot=  -414.6389677 |
|      hbond=     1.8173475        noe=   284.1114931       tDB=    61.3587610 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40009 ---- delta_t= 0.0059359 --*
| E(kin)+E(poten)=      1907.329 E(kin)=      1589.516 temperature=   2315.140 |
|   E(poten)=   317.8124531       grad=    10.6360360      ANGL=    49.4611937 |
|       BOND=     1.1117589       CDIH=    43.4645627      HBDA=     1.7965539 |
|       IMPR=   263.7708259        VDW=     0.0000000   eefxpot=  -432.3106826 |
|      hbond=    10.0526916        noe=   319.4063527       tDB=    61.0591963 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059359 --*
| E(kin)+E(poten)=      1910.753 E(kin)=      1589.516 temperature=   2315.140 |
|   E(poten)=   321.2367772       grad=    10.6937017      ANGL=    49.6244884 |
|       BOND=     1.1117589       CDIH=    43.4645627      HBDA=     1.7965539 |
|       IMPR=   265.9646414        VDW=     0.0000000   eefxpot=  -435.9062656 |
|      hbond=    10.0526916        noe=   322.5329428       tDB=    62.5954030 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40325 ---- delta_t= 0.0054932 --*
| E(kin)+E(poten)=      1948.252 E(kin)=      1574.212 temperature=   2292.850 |
|   E(poten)=   374.0402877       grad=    10.9431240      ANGL=    63.4454224 |
|       BOND=     1.7861764       CDIH=    42.8891219      HBDA=     1.9910694 |
|       IMPR=   236.1636827        VDW=     0.0000000   eefxpot=  -383.1992455 |
|      hbond=     5.7455268        noe=   342.7984298       tDB=    62.4201038 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054932 --*
| E(kin)+E(poten)=      1952.165 E(kin)=      1574.212 temperature=   2292.850 |
|   E(poten)=   377.9529279       grad=    11.0015961      ANGL=    63.6548832 |
|       BOND=     1.7861764       CDIH=    42.8891219      HBDA=     1.9910694 |
|       IMPR=   238.1278068        VDW=     0.0000000   eefxpot=  -386.3862336 |
|      hbond=     5.7455268        noe=   346.1540105       tDB=    63.9905666 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40324 ---- delta_t= 0.0066937 --*
| E(kin)+E(poten)=      1857.734 E(kin)=      1567.725 temperature=   2283.402 |
|   E(poten)=   290.0086832       grad=    11.5293535      ANGL=    58.9400390 |
|       BOND=     0.4627075       CDIH=    51.8713057      HBDA=     2.0997670 |
|       IMPR=   268.4553340        VDW=     0.0000000   eefxpot=  -449.1253709 |
|      hbond=     4.4640094        noe=   288.7813685       tDB=    64.0595230 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066937 --*
| E(kin)+E(poten)=      1860.865 E(kin)=      1567.725 temperature=   2283.402 |
|   E(poten)=   293.1391197       grad=    11.5866498      ANGL=    59.1346211 |
|       BOND=     0.4627075       CDIH=    51.8713057      HBDA=     2.0997670 |
|       IMPR=   270.6881329        VDW=     0.0000000   eefxpot=  -452.8608400 |
|      hbond=     4.4640094        noe=   291.6082039       tDB=    65.6712122 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40091 ---- delta_t= 0.0071913 --*
| E(kin)+E(poten)=      1806.369 E(kin)=      1527.504 temperature=   2224.819 |
|   E(poten)=   278.8648466       grad=    11.4411414      ANGL=    55.8244777 |
|       BOND=     0.6650328       CDIH=    73.0284617      HBDA=     0.4254431 |
|       IMPR=   248.3541647        VDW=     0.0000000   eefxpot=  -419.3373173 |
|      hbond=     1.6657033        noe=   252.6269656       tDB=    65.6119150 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071913 --*
| E(kin)+E(poten)=      1809.255 E(kin)=      1527.504 temperature=   2224.819 |
|   E(poten)=   281.7507235       grad=    11.4947613      ANGL=    56.0087881 |
|       BOND=     0.6650328       CDIH=    73.0284617      HBDA=     0.4254431 |
|       IMPR=   250.4197383        VDW=     0.0000000   eefxpot=  -422.8249661 |
|      hbond=     1.6657033        noe=   255.0998615       tDB=    67.2626609 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40215 ---- delta_t= 0.0059055 --*
| E(kin)+E(poten)=      1786.987 E(kin)=      1516.225 temperature=   2208.391 |
|   E(poten)=   270.7615509       grad=    12.8029260      ANGL=    70.2121987 |
|       BOND=     4.2575739       CDIH=    82.4064714      HBDA=     0.9053628 |
|       IMPR=   229.2405216        VDW=     0.0000000   eefxpot=  -444.3513385 |
|      hbond=     0.4370559        noe=   260.7910237       tDB=    66.8626814 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059055 --*
| E(kin)+E(poten)=      1789.664 E(kin)=      1516.225 temperature=   2208.391 |
|   E(poten)=   273.4392903       grad=    12.8551022      ANGL=    70.4439887 |
|       BOND=     4.2575739       CDIH=    82.4064714      HBDA=     0.9053628 |
|       IMPR=   231.1471578        VDW=     0.0000000   eefxpot=  -448.0470914 |
|      hbond=     0.4370559        noe=   263.3438553       tDB=    68.5449160 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40344 ---- delta_t= 0.0053285 --*
| E(kin)+E(poten)=      1845.906 E(kin)=      1504.434 temperature=   2191.217 |
|   E(poten)=   341.4718071       grad=    13.1886216      ANGL=    74.2898720 |
|       BOND=     4.3923664       CDIH=    92.9185907      HBDA=     5.8466370 |
|       IMPR=   263.1508798        VDW=     0.0000000   eefxpot=  -456.6849482 |
|      hbond=     2.8958830        noe=   286.6553452       tDB=    68.0071813 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053285 --*
| E(kin)+E(poten)=      1849.058 E(kin)=      1504.434 temperature=   2191.217 |
|   E(poten)=   344.6244943       grad=    13.2424881      ANGL=    74.5351366 |
|       BOND=     4.3923664       CDIH=    92.9185907      HBDA=     5.8466370 |
|       IMPR=   265.3394412        VDW=     0.0000000   eefxpot=  -460.4830851 |
|      hbond=     2.8958830        noe=   289.4613254       tDB=    69.7181992 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40353 ---- delta_t= 0.0058879 --*
| E(kin)+E(poten)=      1812.650 E(kin)=      1520.896 temperature=   2215.195 |
|   E(poten)=   291.7537706       grad=    12.4838836      ANGL=    53.5313059 |
|       BOND=     3.7985881       CDIH=    89.3410498      HBDA=     4.3948326 |
|       IMPR=   283.1740186        VDW=     0.0000000   eefxpot=  -466.6115660 |
|      hbond=     5.8730425        noe=   247.3174695       tDB=    70.9350296 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058879 --*
| E(kin)+E(poten)=      1815.507 E(kin)=      1520.896 temperature=   2215.195 |
|   E(poten)=   294.6104135       grad=    12.5386420      ANGL=    53.7080444 |
|       BOND=     3.7985881       CDIH=    89.3410498      HBDA=     4.3948326 |
|       IMPR=   285.5293068        VDW=     0.0000000   eefxpot=  -470.4925885 |
|      hbond=     5.8730425        noe=   249.7384432       tDB=    72.7196945 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40364 ---- delta_t= 0.0064589 --*
| E(kin)+E(poten)=      1765.934 E(kin)=      1511.224 temperature=   2201.107 |
|   E(poten)=   254.7100879       grad=    13.9980738      ANGL=    65.3428394 |
|       BOND=    17.2921307       CDIH=    99.5177544      HBDA=     0.8347095 |
|       IMPR=   275.7274464        VDW=     0.0000000   eefxpot=  -489.0041778 |
|      hbond=     9.3706340        noe=   202.9937049       tDB=    72.6350464 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064589 --*
| E(kin)+E(poten)=      1768.190 E(kin)=      1511.224 temperature=   2201.107 |
|   E(poten)=   256.9665441       grad=    14.0489837      ANGL=    65.5585583 |
|       BOND=    17.2921307       CDIH=    99.5177544      HBDA=     0.8347095 |
|       IMPR=   278.0206002        VDW=     0.0000000   eefxpot=  -493.0710989 |
|      hbond=     9.3706340        noe=   204.9807668       tDB=    74.4624892 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40428 ---- delta_t= 0.0067646 --*
| E(kin)+E(poten)=      1793.202 E(kin)=      1489.105 temperature=   2168.891 |
|   E(poten)=   304.0971469       grad=    13.3664148      ANGL=    81.8884199 |
|       BOND=     0.9363850       CDIH=    63.1496307      HBDA=     3.1248980 |
|       IMPR=   292.6194443        VDW=     0.0000000   eefxpot=  -470.0786909 |
|      hbond=     3.3486319        noe=   254.9621580       tDB=    74.1462700 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067646 --*
| E(kin)+E(poten)=      1796.358 E(kin)=      1489.105 temperature=   2168.891 |
|   E(poten)=   307.2527777       grad=    13.4290461      ANGL=    82.1587668 |
|       BOND=     0.9363850       CDIH=    63.1496307      HBDA=     3.1248980 |
|       IMPR=   295.0532005        VDW=     0.0000000   eefxpot=  -473.9884001 |
|      hbond=     3.3486319        noe=   257.4579298       tDB=    76.0117352 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40503 ---- delta_t= 0.0065752 --*
| E(kin)+E(poten)=      1784.183 E(kin)=      1512.731 temperature=   2203.301 |
|   E(poten)=   271.4528886       grad=    12.6860482      ANGL=    46.3142525 |
|       BOND=     2.5993753       CDIH=    92.9497215      HBDA=     3.8926276 |
|       IMPR=   269.4973403        VDW=     0.0000000   eefxpot=  -463.9231340 |
|      hbond=     1.8781916        noe=   241.9628996       tDB=    76.2816142 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065752 --*
| E(kin)+E(poten)=      1787.007 E(kin)=      1512.731 temperature=   2203.301 |
|   E(poten)=   274.2764953       grad=    12.7395309      ANGL=    46.4671641 |
|       BOND=     2.5993753       CDIH=    92.9497215      HBDA=     3.8926276 |
|       IMPR=   271.7387386        VDW=     0.0000000   eefxpot=  -467.7815635 |
|      hbond=     1.8781916        noe=   244.3314167       tDB=    78.2008234 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40323 ---- delta_t= 0.0056912 --*
| E(kin)+E(poten)=      1804.136 E(kin)=      1473.423 temperature=   2146.050 |
|   E(poten)=   330.7126536       grad=    13.6474158      ANGL=    57.1797678 |
|       BOND=     7.5745753       CDIH=   101.5036761      HBDA=     2.1492820 |
|       IMPR=   286.9743606        VDW=     0.0000000   eefxpot=  -493.5285395 |
|      hbond=    12.1424662        noe=   277.8314882       tDB=    78.8855770 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056912 --*
| E(kin)+E(poten)=      1807.311 E(kin)=      1473.423 temperature=   2146.050 |
|   E(poten)=   333.8877368       grad=    13.7017687      ANGL=    57.3685428 |
|       BOND=     7.5745753       CDIH=   101.5036761      HBDA=     2.1492820 |
|       IMPR=   289.3612539        VDW=     0.0000000   eefxpot=  -497.6334358 |
|      hbond=    12.1424662        noe=   280.5510929       tDB=    80.8702835 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40315 ---- delta_t= 0.0057691 --*
| E(kin)+E(poten)=      1733.279 E(kin)=      1481.281 temperature=   2157.495 |
|   E(poten)=   251.9977876       grad=    12.7212543      ANGL=    59.3024173 |
|       BOND=     2.4892794       CDIH=    80.4970858      HBDA=     1.1900990 |
|       IMPR=   280.3219044        VDW=     0.0000000   eefxpot=  -487.6843547 |
|      hbond=     3.7688323        noe=   231.0281029       tDB=    81.0844212 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057691 --*
| E(kin)+E(poten)=      1736.052 E(kin)=      1481.281 temperature=   2157.495 |
|   E(poten)=   254.7704819       grad=    12.7790398      ANGL=    59.4981975 |
|       BOND=     2.4892794       CDIH=    80.4970858      HBDA=     1.1900990 |
|       IMPR=   282.6533269        VDW=     0.0000000   eefxpot=  -491.7403997 |
|      hbond=     3.7688323        noe=   233.2896139       tDB=    83.1244469 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40243 ---- delta_t= 0.0059791 --*
| E(kin)+E(poten)=      1663.112 E(kin)=      1424.145 temperature=   2074.276 |
|   E(poten)=   238.9663970       grad=    12.8937921      ANGL=    59.3329507 |
|       BOND=     3.0763607       CDIH=   106.8331809      HBDA=     1.2974404 |
|       IMPR=   225.8281142        VDW=     0.0000000   eefxpot=  -491.9506421 |
|      hbond=     4.9749002        noe=   246.5989658       tDB=    82.9751263 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059791 --*
| E(kin)+E(poten)=      1665.596 E(kin)=      1424.145 temperature=   2074.276 |
|   E(poten)=   241.4504019       grad=    12.9422508      ANGL=    59.5288375 |
|       BOND=     3.0763607       CDIH=   106.8331809      HBDA=     1.2974404 |
|       IMPR=   227.7063498        VDW=     0.0000000   eefxpot=  -496.0422461 |
|      hbond=     4.9749002        noe=   249.0128498       tDB=    85.0627287 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40514 ---- delta_t= 0.0061713 --*
| E(kin)+E(poten)=      1721.928 E(kin)=      1468.878 temperature=   2139.430 |
|   E(poten)=   253.0503727       grad=    12.6036835      ANGL=    63.8180935 |
|       BOND=     3.7416633       CDIH=    96.2196329      HBDA=     3.4158557 |
|       IMPR=   232.4294671        VDW=     0.0000000   eefxpot=  -502.2795669 |
|      hbond=    12.3029848        noe=   258.8778843       tDB=    84.5243581 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061713 --*
| E(kin)+E(poten)=      1724.555 E(kin)=      1468.878 temperature=   2139.430 |
|   E(poten)=   255.6773580       grad=    12.6536474      ANGL=    64.0287807 |
|       BOND=     3.7416633       CDIH=    96.2196329      HBDA=     3.4158557 |
|       IMPR=   234.3626032        VDW=     0.0000000   eefxpot=  -506.4570697 |
|      hbond=    12.3029848        noe=   261.4119827       tDB=    86.6509245 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40211 ---- delta_t= 0.0060639 --*
| E(kin)+E(poten)=      1660.134 E(kin)=      1438.721 temperature=   2095.506 |
|   E(poten)=   221.4127096       grad=    12.3391245      ANGL=    76.3890122 |
|       BOND=     3.8878224       CDIH=    72.8201512      HBDA=     0.1566198 |
|       IMPR=   222.2453715        VDW=     0.0000000   eefxpot=  -480.5811227 |
|      hbond=     0.7154184        noe=   238.0730430       tDB=    87.7063938 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060639 --*
| E(kin)+E(poten)=      1662.775 E(kin)=      1438.721 temperature=   2095.506 |
|   E(poten)=   224.0534279       grad=    12.3921306      ANGL=    76.6412027 |
|       BOND=     3.8878224       CDIH=    72.8201512      HBDA=     0.1566198 |
|       IMPR=   224.0937643        VDW=     0.0000000   eefxpot=  -484.5780685 |
|      hbond=     0.7154184        noe=   240.4034858       tDB=    89.9130318 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40542 ---- delta_t= 0.0059743 --*
| E(kin)+E(poten)=      1747.542 E(kin)=      1440.696 temperature=   2098.383 |
|   E(poten)=   306.8461652       grad=    13.5847368      ANGL=    63.4130433 |
|       BOND=     6.5858244       CDIH=   115.1443365      HBDA=     1.1235368 |
|       IMPR=   271.8411142        VDW=     0.0000000   eefxpot=  -476.2813025 |
|      hbond=     2.9595407        noe=   232.8882248       tDB=    89.1718471 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059743 --*
| E(kin)+E(poten)=      1750.575 E(kin)=      1440.696 temperature=   2098.383 |
|   E(poten)=   309.8783518       grad=    13.6387884      ANGL=    63.6224051 |
|       BOND=     6.5858244       CDIH=   115.1443365      HBDA=     1.1235368 |
|       IMPR=   274.1021068        VDW=     0.0000000   eefxpot=  -480.2426917 |
|      hbond=     2.9595407        noe=   235.1679314       tDB=    91.4153619 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40016 ---- delta_t= 0.0060217 --*
| E(kin)+E(poten)=      1647.836 E(kin)=      1440.148 temperature=   2097.584 |
|   E(poten)=   207.6879276       grad=    12.1382791      ANGL=    65.5309308 |
|       BOND=     0.9794149       CDIH=    94.4115136      HBDA=     0.0000000 |
|       IMPR=   206.9491116        VDW=     0.0000000   eefxpot=  -524.8629247 |
|      hbond=     8.3386963        noe=   264.3894565       tDB=    91.9517285 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060217 --*
| E(kin)+E(poten)=      1650.310 E(kin)=      1440.148 temperature=   2097.584 |
|   E(poten)=   210.1617249       grad=    12.1876765      ANGL=    65.7472706 |
|       BOND=     0.9794149       CDIH=    94.4115136      HBDA=     0.0000000 |
|       IMPR=   208.6702650        VDW=     0.0000000   eefxpot=  -529.2281021 |
|      hbond=     8.3386963        noe=   266.9775167       tDB=    94.2651499 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40388 ---- delta_t= 0.0060066 --*
| E(kin)+E(poten)=      1680.104 E(kin)=      1406.580 temperature=   2048.693 |
|   E(poten)=   273.5242692       grad=    13.8046374      ANGL=    73.1421192 |
|       BOND=     1.3628931       CDIH=   120.9166044      HBDA=     3.9064012 |
|       IMPR=   252.7932858        VDW=     0.0000000   eefxpot=  -550.6910733 |
|      hbond=     6.3606792        noe=   272.0422933       tDB=    93.6910662 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060066 --*
| E(kin)+E(poten)=      1682.888 E(kin)=      1406.580 temperature=   2048.693 |
|   E(poten)=   276.3082109       grad=    13.8583312      ANGL=    73.3836052 |
|       BOND=     1.3628931       CDIH=   120.9166044      HBDA=     3.9064012 |
|       IMPR=   254.8958307        VDW=     0.0000000   eefxpot=  -555.2713085 |
|      hbond=     6.3606792        noe=   274.7052303       tDB=    96.0482753 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40529 ---- delta_t= 0.0059941 --*
| E(kin)+E(poten)=      1645.115 E(kin)=      1411.733 temperature=   2056.198 |
|   E(poten)=   233.3820980       grad=    12.2547115      ANGL=    59.1508525 |
|       BOND=     4.1391969       CDIH=    83.9467876      HBDA=     2.5139152 |
|       IMPR=   245.3762264        VDW=     0.0000000   eefxpot=  -503.8962590 |
|      hbond=     6.4364997        noe=   240.0344527       tDB=    95.6804259 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059941 --*
| E(kin)+E(poten)=      1647.917 E(kin)=      1411.733 temperature=   2056.198 |
|   E(poten)=   236.1841667       grad=    12.3096823      ANGL=    59.3461278 |
|       BOND=     4.1391969       CDIH=    83.9467876      HBDA=     2.5139152 |
|       IMPR=   247.4170517        VDW=     0.0000000   eefxpot=  -508.0872284 |
|      hbond=     6.4364997        noe=   242.3841340       tDB=    98.0876822 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40536 ---- delta_t= 0.0059246 --*
| E(kin)+E(poten)=      1627.118 E(kin)=      1404.625 temperature=   2045.845 |
|   E(poten)=   222.4928376       grad=    13.3689348      ANGL=    80.3203298 |
|       BOND=     7.7837823       CDIH=    69.3373794      HBDA=     5.0873200 |
|       IMPR=   269.5545602        VDW=     0.0000000   eefxpot=  -531.2167424 |
|      hbond=     4.8956873        noe=   218.4788932       tDB=    98.2516278 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059246 --*
| E(kin)+E(poten)=      1629.818 E(kin)=      1404.625 temperature=   2045.845 |
|   E(poten)=   225.1924049       grad=    13.4309249      ANGL=    80.5855071 |
|       BOND=     7.7837823       CDIH=    69.3373794      HBDA=     5.0873200 |
|       IMPR=   271.7963974        VDW=     0.0000000   eefxpot=  -535.6347773 |
|      hbond=     4.8956873        noe=   220.6175246       tDB=   100.7235841 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40443 ---- delta_t= 0.0063679 --*
| E(kin)+E(poten)=      1549.323 E(kin)=      1407.704 temperature=   2050.330 |
|   E(poten)=   141.6184553       grad=    11.8169822      ANGL=    62.1431124 |
|       BOND=     3.1231795       CDIH=    56.5331483      HBDA=     0.0000000 |
|       IMPR=   242.7870688        VDW=     0.0000000   eefxpot=  -536.3073486 |
|      hbond=     0.9757338        noe=   212.2408883       tDB=   100.1226728 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063679 --*
| E(kin)+E(poten)=      1551.683 E(kin)=      1407.704 temperature=   2050.330 |
|   E(poten)=   143.9789708       grad=    11.8766518      ANGL=    62.3482765 |
|       BOND=     3.1231795       CDIH=    56.5331483      HBDA=     0.0000000 |
|       IMPR=   244.8063498        VDW=     0.0000000   eefxpot=  -540.7678631 |
|      hbond=     0.9757338        noe=   214.3184561       tDB=   102.6416899 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=    0.4061 ---- delta_t= 0.0065219 --*
| E(kin)+E(poten)=      1565.944 E(kin)=      1357.531 temperature=   1977.252 |
|   E(poten)=   208.4135985       grad=    13.8466239      ANGL=    57.0260508 |
|       BOND=     4.0229216       CDIH=    79.9495579      HBDA=     0.0000000 |
|       IMPR=   306.9381340        VDW=     0.0000000   eefxpot=  -532.7976968 |
|      hbond=     1.9355455        noe=   189.1584574       tDB=   102.1806281 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 2000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065219 --*
| E(kin)+E(poten)=      1568.676 E(kin)=      1357.531 temperature=   1977.252 |
|   E(poten)=   211.1458094       grad=    13.9122455      ANGL=    57.2143179 |
|       BOND=     4.0229216       CDIH=    79.9495579      HBDA=     0.0000000 |
|       IMPR=   309.4909852        VDW=     0.0000000   eefxpot=  -537.2290562 |
|      hbond=     1.9355455        noe=   191.0101102       tDB=   104.7514274 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40499 ---- delta_t= 0.0056476 --*
| E(kin)+E(poten)=      1527.858 E(kin)=      1368.843 temperature=   1993.728 |
|   E(poten)=   159.0151727       grad=    12.6689924      ANGL=    52.9622770 |
|       BOND=     2.1256289       CDIH=    62.3129702      HBDA=     0.9639214 |
|       IMPR=   256.0535961        VDW=     0.0000000   eefxpot=  -542.0705172 |
|      hbond=     3.2352622        noe=   218.0643031       tDB=   105.3677310 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056476 --*
| E(kin)+E(poten)=      1530.440 E(kin)=      1368.843 temperature=   1993.728 |
|   E(poten)=   161.5967689       grad=    12.7321352      ANGL=    53.1371320 |
|       BOND=     2.1256289       CDIH=    62.3129702      HBDA=     0.9639214 |
|       IMPR=   258.1831991        VDW=     0.0000000   eefxpot=  -546.5789287 |
|      hbond=     3.2352622        noe=   220.1988835       tDB=   108.0187003 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40065 ---- delta_t= 0.0056385 --*
| E(kin)+E(poten)=      1541.947 E(kin)=      1368.989 temperature=   1993.940 |
|   E(poten)=   172.9583013       grad=    12.5359020      ANGL=    65.7077351 |
|       BOND=     8.7469587       CDIH=    58.7172927      HBDA=     0.2372578 |
|       IMPR=   257.4187445        VDW=     0.0000000   eefxpot=  -572.7549017 |
|      hbond=    10.0352312        noe=   237.9316242       tDB=   106.9183588 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056385 --*
| E(kin)+E(poten)=      1544.560 E(kin)=      1368.989 temperature=   1993.940 |
|   E(poten)=   175.5716079       grad=    12.5955164      ANGL=    65.9246609 |
|       BOND=     8.7469587       CDIH=    58.7172927      HBDA=     0.2372578 |
|       IMPR=   259.5597117        VDW=     0.0000000   eefxpot=  -577.5185385 |
|      hbond=    10.0352312        noe=   240.2606881       tDB=   109.6083453 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40641 ---- delta_t= 0.0072843 --*
| E(kin)+E(poten)=      1479.043 E(kin)=      1350.340 temperature=   1966.779 |
|   E(poten)=   128.7027538       grad=    13.3007099      ANGL=    62.8313341 |
|       BOND=     7.1090519       CDIH=    88.0911737      HBDA=     2.3294804 |
|       IMPR=   214.9285914        VDW=     0.0000000   eefxpot=  -550.5328761 |
|      hbond=     8.0795339        noe=   185.3663998       tDB=   110.5000647 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072843 --*
| E(kin)+E(poten)=      1481.054 E(kin)=      1350.340 temperature=   1966.779 |
|   E(poten)=   130.7134847       grad=    13.3531782      ANGL=    63.0387747 |
|       BOND=     7.1090519       CDIH=    88.0911737      HBDA=     2.3294804 |
|       IMPR=   216.7162086        VDW=     0.0000000   eefxpot=  -555.1118017 |
|      hbond=     8.0795339        noe=   187.1808895       tDB=   113.2801736 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=    0.4011 ---- delta_t= 0.0063643 --*
| E(kin)+E(poten)=      1521.073 E(kin)=      1337.633 temperature=   1948.271 |
|   E(poten)=   183.4393058       grad=    13.0559268      ANGL=    57.6609325 |
|       BOND=     8.0093141       CDIH=   116.2833377      HBDA=     4.3425340 |
|       IMPR=   219.4026161        VDW=     0.0000000   eefxpot=  -566.5510914 |
|      hbond=    14.4576504        noe=   215.6091034       tDB=   114.2249089 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063643 --*
| E(kin)+E(poten)=      1523.360 E(kin)=      1337.633 temperature=   1948.271 |
|   E(poten)=   185.7268505       grad=    13.1024542      ANGL=    57.8512915 |
|       BOND=     8.0093141       CDIH=   116.2833377      HBDA=     4.3425340 |
|       IMPR=   221.2273638        VDW=     0.0000000   eefxpot=  -571.2630351 |
|      hbond=    14.4576504        noe=   217.7196635       tDB=   117.0987305 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40707 ---- delta_t=  0.007708 --*
| E(kin)+E(poten)=      1506.888 E(kin)=      1334.994 temperature=   1944.427 |
|   E(poten)=   171.8933594       grad=    13.6916024      ANGL=    53.8912443 |
|       BOND=    14.3681134       CDIH=   112.2931400      HBDA=     5.3218514 |
|       IMPR=   267.2365830        VDW=     0.0000000   eefxpot=  -575.7544611 |
|      hbond=     6.3704867        noe=   171.1713520       tDB=   116.9950496 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.007708 --*
| E(kin)+E(poten)=      1509.118 E(kin)=      1334.994 temperature=   1944.427 |
|   E(poten)=   174.1243182       grad=    13.7435841      ANGL=    54.0691637 |
|       BOND=    14.3681134       CDIH=   112.2931400      HBDA=     5.3218514 |
|       IMPR=   269.4592957        VDW=     0.0000000   eefxpot=  -580.5432393 |
|      hbond=     6.3704867        noe=   172.8469159       tDB=   119.9385907 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40343 ---- delta_t= 0.0055077 --*
| E(kin)+E(poten)=      1503.056 E(kin)=      1330.742 temperature=   1938.234 |
|   E(poten)=   172.3132850       grad=    13.4085064      ANGL=    61.5296741 |
|       BOND=     5.3092944       CDIH=    85.5229602      HBDA=     1.8641867 |
|       IMPR=   261.3119528        VDW=     0.0000000   eefxpot=  -515.8765672 |
|      hbond=     1.8238981        noe=   150.4681560       tDB=   120.3597299 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055077 --*
| E(kin)+E(poten)=      1505.643 E(kin)=      1330.742 temperature=   1938.234 |
|   E(poten)=   174.9002634       grad=    13.4697731      ANGL=    61.7328154 |
|       BOND=     5.3092944       CDIH=    85.5229602      HBDA=     1.8641867 |
|       IMPR=   263.4852762        VDW=     0.0000000   eefxpot=  -520.1670965 |
|      hbond=     1.8238981        noe=   151.9410530       tDB=   123.3878759 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40091 ---- delta_t= 0.0061085 --*
| E(kin)+E(poten)=      1452.720 E(kin)=      1315.221 temperature=   1915.628 |
|   E(poten)=   137.4993156       grad=    13.8227327      ANGL=    60.8862331 |
|       BOND=     3.8926867       CDIH=    90.9155810      HBDA=     3.0006547 |
|       IMPR=   230.7908911        VDW=     0.0000000   eefxpot=  -577.1013382 |
|      hbond=     0.3203831        noe=   202.8271492       tDB=   121.9670749 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061085 --*
| E(kin)+E(poten)=      1455.095 E(kin)=      1315.221 temperature=   1915.628 |
|   E(poten)=   139.8740937       grad=    13.8846088      ANGL=    61.0872417 |
|       BOND=     3.8926867       CDIH=    90.9155810      HBDA=     3.0006547 |
|       IMPR=   232.7103886        VDW=     0.0000000   eefxpot=  -581.9011143 |
|      hbond=     0.3203831        noe=   204.8125881       tDB=   125.0356842 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40715 ---- delta_t= 0.0079146 --*
| E(kin)+E(poten)=      1397.620 E(kin)=      1324.425 temperature=   1929.034 |
|   E(poten)=    73.1952220       grad=    12.3876823      ANGL=    52.0199239 |
|       BOND=     2.7266002       CDIH=    79.3986782      HBDA=     0.0000000 |
|       IMPR=   252.3293650        VDW=     0.0000000   eefxpot=  -655.4349269 |
|      hbond=     5.5772182        noe=   212.4581922       tDB=   124.1201711 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0079146 --*
| E(kin)+E(poten)=      1399.642 E(kin)=      1324.425 temperature=   1929.034 |
|   E(poten)=    75.2168963       grad=    12.4458098      ANGL=    52.1916697 |
|       BOND=     2.7266002       CDIH=    79.3986782      HBDA=     0.0000000 |
|       IMPR=   254.4279624        VDW=     0.0000000   eefxpot=  -660.8861117 |
|      hbond=     5.5772182        noe=   214.5379094       tDB=   127.2429699 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40433 ---- delta_t= 0.0059934 --*
| E(kin)+E(poten)=      1444.337 E(kin)=      1282.057 temperature=   1867.325 |
|   E(poten)=   162.2798795       grad=    14.1573369      ANGL=    77.7503875 |
|       BOND=     1.3380281       CDIH=    98.6668768      HBDA=     4.1198567 |
|       IMPR=   269.8484144        VDW=     0.0000000   eefxpot=  -646.1739965 |
|      hbond=     6.6681012        noe=   222.1219284       tDB=   127.9402829 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059934 --*
| E(kin)+E(poten)=      1446.857 E(kin)=      1282.057 temperature=   1867.325 |
|   E(poten)=   164.7997540       grad=    14.2188957      ANGL=    78.0070672 |
|       BOND=     1.3380281       CDIH=    98.6668768      HBDA=     4.1198567 |
|       IMPR=   272.0928055        VDW=     0.0000000   eefxpot=  -651.5483736 |
|      hbond=     6.6681012        noe=   224.2962313       tDB=   131.1591609 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40122 ---- delta_t= 0.0060967 --*
| E(kin)+E(poten)=      1448.224 E(kin)=      1284.233 temperature=   1870.493 |
|   E(poten)=   163.9912871       grad=    13.2712940      ANGL=    57.0706481 |
|       BOND=     8.2835156       CDIH=   101.0123204      HBDA=     4.7392736 |
|       IMPR=   212.8739889        VDW=     0.0000000   eefxpot=  -582.1286402 |
|      hbond=     4.6630526        noe=   225.3373121       tDB=   132.1398161 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060967 --*
| E(kin)+E(poten)=      1450.872 E(kin)=      1284.233 temperature=   1870.493 |
|   E(poten)=   166.6389720       grad=    13.3253961      ANGL=    57.2590714 |
|       BOND=     8.2835156       CDIH=   101.0123204      HBDA=     4.7392736 |
|       IMPR=   214.6444590        VDW=     0.0000000   eefxpot=  -586.9701964 |
|      hbond=     4.6630526        noe=   227.5430960       tDB=   135.4643798 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40347 ---- delta_t= 0.0059063 --*
| E(kin)+E(poten)=      1408.342 E(kin)=      1290.745 temperature=   1879.978 |
|   E(poten)=   117.5972773       grad=    13.4921033      ANGL=    72.3682366 |
|       BOND=     4.1343837       CDIH=    89.5145312      HBDA=     3.9511511 |
|       IMPR=   258.1760656        VDW=     0.0000000   eefxpot=  -632.1897700 |
|      hbond=     0.4647985        noe=   187.6980670       tDB=   133.4798135 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059063 --*
| E(kin)+E(poten)=      1410.666 E(kin)=      1290.745 temperature=   1879.978 |
|   E(poten)=   119.9210302       grad=    13.5523202      ANGL=    72.6071460 |
|       BOND=     4.1343837       CDIH=    89.5145312      HBDA=     3.9511511 |
|       IMPR=   260.3233694        VDW=     0.0000000   eefxpot=  -637.4478231 |
|      hbond=     0.4647985        noe=   189.5353987       tDB=   136.8380746 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     58 ---- time=   0.40775 ---- delta_t= 0.0080398 --*
| E(kin)+E(poten)=      1384.303 E(kin)=      1289.578 temperature=   1878.279 |
|   E(poten)=    94.7241856       grad=    13.3111793      ANGL=    71.7529041 |
|       BOND=    15.3240761       CDIH=    72.9080594      HBDA=     2.1160542 |
|       IMPR=   226.8414423        VDW=     0.0000000   eefxpot=  -599.3191298 |
|      hbond=     0.2554561        noe=   169.3272723       tDB=   135.5180510 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0080398 --*
| E(kin)+E(poten)=      1386.509 E(kin)=      1289.578 temperature=   1878.279 |
|   E(poten)=    96.9301516       grad=    13.3677512      ANGL=    71.9897947 |
|       BOND=    15.3240761       CDIH=    72.9080594      HBDA=     2.1160542 |
|       IMPR=   228.7281264        VDW=     0.0000000   eefxpot=  -604.3037829 |
|      hbond=     0.2554561        noe=   170.9847786       tDB=   138.9275889 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40426 ---- delta_t= 0.0063897 --*
| E(kin)+E(poten)=      1268.427 E(kin)=      1241.566 temperature=   1808.349 |
|   E(poten)=    26.8603575       grad=    13.4280401      ANGL=    68.5100329 |
|       BOND=    12.9300365       CDIH=    47.2555938      HBDA=     0.7511695 |
|       IMPR=   244.7545464        VDW=     0.0000000   eefxpot=  -617.5675744 |
|      hbond=     4.8987344        noe=   124.8582679       tDB=   140.4695505 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063897 --*
| E(kin)+E(poten)=      1270.308 E(kin)=      1241.566 temperature=   1808.349 |
|   E(poten)=    28.7422125       grad=    13.4914631      ANGL=    68.7362157 |
|       BOND=    12.9300365       CDIH=    47.2555938      HBDA=     0.7511695 |
|       IMPR=   246.7901577        VDW=     0.0000000   eefxpot=  -622.7038528 |
|      hbond=     4.8987344        noe=   126.0804846       tDB=   144.0036732 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40124 ---- delta_t= 0.0061096 --*
| E(kin)+E(poten)=      1299.066 E(kin)=      1250.212 temperature=   1820.941 |
|   E(poten)=    48.8542816       grad=    13.2825183      ANGL=    61.8692183 |
|       BOND=     4.3014125       CDIH=   112.2045194      HBDA=     2.3037074 |
|       IMPR=   232.2354654        VDW=     0.0000000   eefxpot=  -664.3109669 |
|      hbond=     1.5392873        noe=   153.4460751       tDB=   145.2655630 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061096 --*
| E(kin)+E(poten)=      1300.833 E(kin)=      1250.212 temperature=   1820.941 |
|   E(poten)=    50.6217346       grad=    13.3370007      ANGL=    62.0734731 |
|       BOND=     4.3014125       CDIH=   112.2045194      HBDA=     2.3037074 |
|       IMPR=   234.1670009        VDW=     0.0000000   eefxpot=  -669.8361361 |
|      hbond=     1.5392873        noe=   154.9481266       tDB=   148.9203434 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40427 ---- delta_t= 0.0054684 --*
| E(kin)+E(poten)=      1293.700 E(kin)=      1269.835 temperature=   1849.522 |
|   E(poten)=    23.8653093       grad=    12.8757307      ANGL=    62.4147650 |
|       BOND=     2.7428807       CDIH=    69.1644059      HBDA=     1.8942291 |
|       IMPR=   217.3477957        VDW=     0.0000000   eefxpot=  -670.9774632 |
|      hbond=     0.2675224        noe=   193.1433009       tDB=   147.8678728 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054684 --*
| E(kin)+E(poten)=      1295.744 E(kin)=      1269.835 temperature=   1849.522 |
|   E(poten)=    25.9093812       grad=    12.9354398      ANGL=    62.6208251 |
|       BOND=     2.7428807       CDIH=    69.1644059      HBDA=     1.8942291 |
|       IMPR=   219.1554980        VDW=     0.0000000   eefxpot=  -676.5580466 |
|      hbond=     0.2675224        noe=   195.0339381       tDB=   151.5881285 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40108 ---- delta_t= 0.0072936 --*
| E(kin)+E(poten)=      1318.732 E(kin)=      1256.331 temperature=   1829.854 |
|   E(poten)=    62.4014048       grad=    13.2937106      ANGL=    64.9671350 |
|       BOND=     2.0246484       CDIH=    75.7383877      HBDA=     2.3511710 |
|       IMPR=   269.4394085        VDW=     0.0000000   eefxpot=  -695.2616178 |
|      hbond=     2.5664422        noe=   189.9352989       tDB=   150.6405310 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072936 --*
| E(kin)+E(poten)=      1321.054 E(kin)=      1256.331 temperature=   1829.854 |
|   E(poten)=    64.7236703       grad=    13.3578869      ANGL=    65.1816236 |
|       BOND=     2.0246484       CDIH=    75.7383877      HBDA=     2.3511710 |
|       IMPR=   271.6802847        VDW=     0.0000000   eefxpot=  -701.0439763 |
|      hbond=     2.5664422        noe=   191.7945353       tDB=   154.4305537 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     60 ---- time=   0.40276 ---- delta_t=  0.008279 --*
| E(kin)+E(poten)=      1166.967 E(kin)=      1249.459 temperature=   1819.845 |
|   E(poten)=   -82.4925628       grad=    11.4519562      ANGL=    45.4010216 |
|       BOND=     2.3321390       CDIH=    64.2774500      HBDA=     1.0027326 |
|       IMPR=   219.3134725        VDW=     0.0000000   eefxpot=  -723.1866331 |
|      hbond=     3.6121299        noe=   149.9296747       tDB=   154.8254500 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.008279 --*
| E(kin)+E(poten)=      1168.289 E(kin)=      1249.459 temperature=   1819.845 |
|   E(poten)=   -81.1706083       grad=    11.5120723      ANGL=    45.5509126 |
|       BOND=     2.3321390       CDIH=    64.2774500      HBDA=     1.0027326 |
|       IMPR=   221.1375601        VDW=     0.0000000   eefxpot=  -729.2015658 |
|      hbond=     3.6121299        noe=   151.3972874       tDB=   158.7207459 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=    0.4017 ---- delta_t= 0.0054582 --*
| E(kin)+E(poten)=      1278.717 E(kin)=      1190.604 temperature=   1734.121 |
|   E(poten)=    88.1131695       grad=    13.3963521      ANGL=    61.8980945 |
|       BOND=     8.8915635       CDIH=    71.1572170      HBDA=     2.1702214 |
|       IMPR=   219.5195366        VDW=     0.0000000   eefxpot=  -675.2817507 |
|      hbond=     4.7531347        noe=   235.9859778       tDB=   159.0191747 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054582 --*
| E(kin)+E(poten)=      1281.441 E(kin)=      1190.604 temperature=   1734.121 |
|   E(poten)=    90.8377244       grad=    13.4552156      ANGL=    62.1024478 |
|       BOND=     8.8915635       CDIH=    71.1572170      HBDA=     2.1702214 |
|       IMPR=   221.3453107        VDW=     0.0000000   eefxpot=  -680.8981617 |
|      hbond=     4.7531347        noe=   238.2960040       tDB=   163.0199869 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=    0.4023 ---- delta_t= 0.0064868 --*
| E(kin)+E(poten)=      1272.641 E(kin)=      1237.208 temperature=   1802.001 |
|   E(poten)=    35.4330914       grad=    12.8447300      ANGL=    65.3439608 |
|       BOND=     2.2880918       CDIH=    81.6119016      HBDA=     3.2146744 |
|       IMPR=   225.2429604        VDW=     0.0000000   eefxpot=  -739.1078193 |
|      hbond=     2.3338305        noe=   230.5396879       tDB=   163.9658033 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064868 --*
| E(kin)+E(poten)=      1274.965 E(kin)=      1237.208 temperature=   1802.001 |
|   E(poten)=    37.7569314       grad=    12.9016328      ANGL=    65.5596855 |
|       BOND=     2.2880918       CDIH=    81.6119016      HBDA=     3.2146744 |
|       IMPR=   227.1163259        VDW=     0.0000000   eefxpot=  -745.2550437 |
|      hbond=     2.3338305        noe=   232.7964041       tDB=   168.0910614 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40588 ---- delta_t= 0.0071686 --*
| E(kin)+E(poten)=      1110.795 E(kin)=      1209.197 temperature=   1761.203 |
|   E(poten)=   -98.4018048       grad=    12.2223017      ANGL=    47.3824905 |
|       BOND=     3.2908001       CDIH=    94.5565221      HBDA=     1.7217482 |
|       IMPR=   182.2968096        VDW=     0.0000000   eefxpot=  -774.8346536 |
|      hbond=     0.8104041        noe=   180.2399568       tDB=   166.1341172 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071686 --*
| E(kin)+E(poten)=      1111.967 E(kin)=      1209.197 temperature=   1761.203 |
|   E(poten)=   -97.2294172       grad=    12.2728758      ANGL=    47.5389274 |
|       BOND=     3.2908001       CDIH=    94.5565221      HBDA=     1.7217482 |
|       IMPR=   183.8129914        VDW=     0.0000000   eefxpot=  -781.2790352 |
|      hbond=     0.8104041        noe=   182.0042729       tDB=   170.3139517 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40495 ---- delta_t= 0.0059166 --*
| E(kin)+E(poten)=      1180.113 E(kin)=      1202.394 temperature=   1751.294 |
|   E(poten)=   -22.2809070       grad=    11.6576110      ANGL=    50.8750784 |
|       BOND=     2.3393868       CDIH=    84.9537230      HBDA=     0.9130895 |
|       IMPR=   200.0001570        VDW=     0.0000000   eefxpot=  -731.2028406 |
|      hbond=     4.1165725        noe=   195.0785965       tDB=   170.6453301 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059166 --*
| E(kin)+E(poten)=      1182.066 E(kin)=      1202.394 temperature=   1751.294 |
|   E(poten)=   -20.3279808       grad=    11.7100597      ANGL=    51.0430388 |
|       BOND=     2.3393868       CDIH=    84.9537230      HBDA=     0.9130895 |
|       IMPR=   201.6635325        VDW=     0.0000000   eefxpot=  -737.2841603 |
|      hbond=     4.1165725        noe=   196.9881834       tDB=   174.9386531 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40182 ---- delta_t= 0.0060958 --*
| E(kin)+E(poten)=      1204.505 E(kin)=      1170.308 temperature=   1704.561 |
|   E(poten)=    34.1973606       grad=    14.5934967      ANGL=    83.0759115 |
|       BOND=    12.2307815       CDIH=   102.1860720      HBDA=     2.5504572 |
|       IMPR=   203.6472755        VDW=     0.0000000   eefxpot=  -730.2767733 |
|      hbond=     2.8299960        noe=   182.7372795       tDB=   175.2163608 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060958 --*
| E(kin)+E(poten)=      1206.597 E(kin)=      1170.308 temperature=   1704.561 |
|   E(poten)=    36.2887380       grad=    14.6490364      ANGL=    83.3501785 |
|       BOND=    12.2307815       CDIH=   102.1860720      HBDA=     2.5504572 |
|       IMPR=   205.3410118        VDW=     0.0000000   eefxpot=  -736.3504920 |
|      hbond=     2.8299960        noe=   184.5260483       tDB=   179.6246848 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40416 ---- delta_t= 0.0078236 --*
| E(kin)+E(poten)=      1105.432 E(kin)=      1209.847 temperature=   1762.150 |
|   E(poten)=  -104.4153815       grad=    11.3064325      ANGL=    42.1745430 |
|       BOND=     4.6172426       CDIH=    51.9782902      HBDA=     0.2593078 |
|       IMPR=   207.1533253        VDW=     0.0000000   eefxpot=  -740.8339731 |
|      hbond=     1.1782725        noe=   149.5512194       tDB=   179.5063908 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0078236 --*
| E(kin)+E(poten)=      1107.113 E(kin)=      1209.847 temperature=   1762.150 |
|   E(poten)=  -102.7346789       grad=    11.3658392      ANGL=    42.3137822 |
|       BOND=     4.6172426       CDIH=    51.9782902      HBDA=     0.2593078 |
|       IMPR=   208.8762600        VDW=     0.0000000   eefxpot=  -746.9956340 |
|      hbond=     1.1782725        noe=   151.0151605       tDB=   184.0226394 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     59 ---- time=   0.40629 ---- delta_t=  0.006318 --*
| E(kin)+E(poten)=      1099.627 E(kin)=      1182.700 temperature=   1722.609 |
|   E(poten)=   -83.0721314       grad=    12.0722799      ANGL=    54.9576165 |
|       BOND=     5.3845782       CDIH=    77.3903750      HBDA=     1.8516767 |
|       IMPR=   217.3443919        VDW=     0.0000000   eefxpot=  -796.3083986 |
|      hbond=     1.7272763        noe=   170.9483174       tDB=   183.6320353 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006318 --*
| E(kin)+E(poten)=      1101.287 E(kin)=      1182.700 temperature=   1722.609 |
|   E(poten)=   -81.4125694       grad=    12.1281658      ANGL=    55.1390536 |
|       BOND=     5.3845782       CDIH=    77.3903750      HBDA=     1.8516767 |
|       IMPR=   219.1520707        VDW=     0.0000000   eefxpot=  -802.9313886 |
|      hbond=     1.7272763        noe=   172.6216859       tDB=   188.2521029 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40432 ---- delta_t= 0.0058751 --*
| E(kin)+E(poten)=      1170.591 E(kin)=      1158.085 temperature=   1686.759 |
|   E(poten)=    12.5053812       grad=    14.4563443      ANGL=    73.5680486 |
|       BOND=     5.9203194       CDIH=   114.9265843      HBDA=     1.4826153 |
|       IMPR=   211.3288012        VDW=     0.0000000   eefxpot=  -733.8838623 |
|      hbond=     2.2520090        noe=   147.3940403       tDB=   189.5168253 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058751 --*
| E(kin)+E(poten)=      1172.698 E(kin)=      1158.085 temperature=   1686.759 |
|   E(poten)=    14.6130401       grad=    14.5144395      ANGL=    73.8109280 |
|       BOND=     5.9203194       CDIH=   114.9265843      HBDA=     1.4826153 |
|       IMPR=   213.0864401        VDW=     0.0000000   eefxpot=  -739.9876340 |
|      hbond=     2.2520090        noe=   148.8368475       tDB=   194.2849305 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40051 ---- delta_t= 0.0061252 --*
| E(kin)+E(poten)=      1173.309 E(kin)=      1147.093 temperature=   1670.748 |
|   E(poten)=    26.2156820       grad=    13.8030030      ANGL=    57.8239041 |
|       BOND=     2.5570979       CDIH=   104.6211548      HBDA=     2.0099493 |
|       IMPR=   230.7091106        VDW=     0.0000000   eefxpot=  -714.8324694 |
|      hbond=     6.0475117        noe=   140.4287955       tDB=   196.8506277 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061252 --*
| E(kin)+E(poten)=      1175.801 E(kin)=      1147.093 temperature=   1670.748 |
|   E(poten)=    28.7073560       grad=    13.8624224      ANGL=    58.0148046 |
|       BOND=     2.5570979       CDIH=   104.6211548      HBDA=     2.0099493 |
|       IMPR=   232.6279372        VDW=     0.0000000   eefxpot=  -720.7777900 |
|      hbond=     6.0475117        noe=   141.8034169       tDB=   201.8032736 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40345 ---- delta_t=  0.006543 --*
| E(kin)+E(poten)=      1079.277 E(kin)=      1153.587 temperature=   1680.207 |
|   E(poten)=   -74.3099686       grad=    12.9353991      ANGL=    64.7508387 |
|       BOND=     0.4837863       CDIH=    85.7800042      HBDA=     0.8509142 |
|       IMPR=   182.9443207        VDW=     0.0000000   eefxpot=  -768.7260946 |
|      hbond=     0.4110348        noe=   157.8720474       tDB=   201.3231797 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006543 --*
| E(kin)+E(poten)=      1081.230 E(kin)=      1153.587 temperature=   1680.207 |
|   E(poten)=   -72.3576724       grad=    12.9906916      ANGL=    64.9646149 |
|       BOND=     0.4837863       CDIH=    85.7800042      HBDA=     0.8509142 |
|       IMPR=   184.4658895        VDW=     0.0000000   eefxpot=  -775.1196776 |
|      hbond=     0.4110348        noe=   159.4174375       tDB=   206.3883238 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40213 ---- delta_t= 0.0064792 --*
| E(kin)+E(poten)=      1025.828 E(kin)=      1134.195 temperature=   1651.962 |
|   E(poten)=  -108.3666490       grad=    13.0270248      ANGL=    68.8139405 |
|       BOND=     1.3466319       CDIH=    64.1440613      HBDA=     1.1382116 |
|       IMPR=   194.0750942        VDW=     0.0000000   eefxpot=  -794.4024887 |
|      hbond=     0.3236984        noe=   150.7555280       tDB=   205.4386735 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064792 --*
| E(kin)+E(poten)=      1027.707 E(kin)=      1134.195 temperature=   1651.962 |
|   E(poten)=  -106.4878810       grad=    13.0874398      ANGL=    69.0411253 |
|       BOND=     1.3466319       CDIH=    64.1440613      HBDA=     1.1382116 |
|       IMPR=   195.6891927        VDW=     0.0000000   eefxpot=  -801.0094355 |
|      hbond=     0.3236984        noe=   152.2312444       tDB=   210.6073888 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40067 ---- delta_t= 0.0069412 --*
| E(kin)+E(poten)=       997.236 E(kin)=      1127.410 temperature=   1642.079 |
|   E(poten)=  -130.1736715       grad=    11.4058954      ANGL=    56.5404683 |
|       BOND=     0.6729468       CDIH=    59.6217706      HBDA=     2.5888301 |
|       IMPR=   189.0719796        VDW=     0.0000000   eefxpot=  -794.5697151 |
|      hbond=     9.8568626        noe=   137.2587006       tDB=   208.7844850 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069412 --*
| E(kin)+E(poten)=       998.983 E(kin)=      1127.410 temperature=   1642.079 |
|   E(poten)=  -128.4266176       grad=    11.4637625      ANGL=    56.7271350 |
|       BOND=     0.6729468       CDIH=    59.6217706      HBDA=     2.5888301 |
|       IMPR=   190.6445388        VDW=     0.0000000   eefxpot=  -801.1783511 |
|      hbond=     9.8568626        noe=   138.6022930       tDB=   214.0373566 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40137 ---- delta_t= 0.0063839 --*
| E(kin)+E(poten)=      1111.086 E(kin)=      1107.432 temperature=   1612.982 |
|   E(poten)=     3.6540129       grad=    14.1025849      ANGL=    80.7262665 |
|       BOND=     1.0671705       CDIH=    85.2455916      HBDA=     1.4871464 |
|       IMPR=   262.3318737        VDW=     0.0000000   eefxpot=  -769.3524550 |
|      hbond=     0.2386542        noe=   125.4962365       tDB=   216.4135285 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063839 --*
| E(kin)+E(poten)=      1113.809 E(kin)=      1107.432 temperature=   1612.982 |
|   E(poten)=     6.3768826       grad=    14.1712967      ANGL=    80.9927817 |
|       BOND=     1.0671705       CDIH=    85.2455916      HBDA=     1.4871464 |
|       IMPR=   264.5137014        VDW=     0.0000000   eefxpot=  -775.7511991 |
|      hbond=     0.2386542        noe=   126.7246856       tDB=   221.8583503 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40348 ---- delta_t= 0.0066119 --*
| E(kin)+E(poten)=      1018.408 E(kin)=      1108.440 temperature=   1614.450 |
|   E(poten)=   -90.0322729       grad=    12.3741292      ANGL=    56.9858540 |
|       BOND=     1.0031371       CDIH=    61.7090879      HBDA=     0.8777060 |
|       IMPR=   223.5537918        VDW=     0.0000000   eefxpot=  -809.1996880 |
|      hbond=     3.9318436        noe=   151.8121454       tDB=   219.2938492 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066119 --*
| E(kin)+E(poten)=      1020.729 E(kin)=      1108.440 temperature=   1614.450 |
|   E(poten)=   -87.7117121       grad=    12.4387536      ANGL=    57.1739888 |
|       BOND=     1.0031371       CDIH=    61.7090879      HBDA=     0.8777060 |
|       IMPR=   225.4131239        VDW=     0.0000000   eefxpot=  -815.9299289 |
|      hbond=     3.9318436        noe=   153.2982089       tDB=   224.8111206 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40438 ---- delta_t= 0.0060438 --*
| E(kin)+E(poten)=      1018.478 E(kin)=      1102.147 temperature=   1605.283 |
|   E(poten)=   -83.6687069       grad=    13.7008372      ANGL=    66.0501285 |
|       BOND=     3.2345339       CDIH=    92.3487066      HBDA=     0.6850437 |
|       IMPR=   247.1945067        VDW=     0.0000000   eefxpot=  -858.4431661 |
|      hbond=     4.3938677        noe=   134.1986485       tDB=   226.6690235 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060438 --*
| E(kin)+E(poten)=      1020.629 E(kin)=      1102.147 temperature=   1605.283 |
|   E(poten)=   -81.5179179       grad=    13.7639689      ANGL=    66.2681836 |
|       BOND=     3.2345339       CDIH=    92.3487066      HBDA=     0.6850437 |
|       IMPR=   249.2504186        VDW=     0.0000000   eefxpot=  -865.5828210 |
|      hbond=     4.3938677        noe=   135.5122938       tDB=   232.3718553 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40041 ---- delta_t= 0.0054652 --*
| E(kin)+E(poten)=       997.765 E(kin)=      1081.692 temperature=   1575.492 |
|   E(poten)=   -83.9273281       grad=    12.9314458      ANGL=    71.0570336 |
|       BOND=     4.7492340       CDIH=    46.4016427      HBDA=     4.4047608 |
|       IMPR=   192.7683010        VDW=     0.0000000   eefxpot=  -796.1586919 |
|      hbond=     4.8091494        noe=   155.8540344       tDB=   232.1872079 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054652 --*
| E(kin)+E(poten)=      1000.348 E(kin)=      1081.692 temperature=   1575.492 |
|   E(poten)=   -81.3438751       grad=    12.9952310      ANGL=    71.2916322 |
|       BOND=     4.7492340       CDIH=    46.4016427      HBDA=     4.4047608 |
|       IMPR=   194.3715731        VDW=     0.0000000   eefxpot=  -802.7804185 |
|      hbond=     4.8091494        noe=   157.3796555       tDB=   238.0288958 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40512 ---- delta_t= 0.0054614 --*
| E(kin)+E(poten)=       950.189 E(kin)=      1089.208 temperature=   1586.438 |
|   E(poten)=  -139.0190219       grad=    13.1670098      ANGL=    69.5481467 |
|       BOND=     7.2964724       CDIH=    73.2916673      HBDA=     1.4033643 |
|       IMPR=   206.3489926        VDW=     0.0000000   eefxpot=  -897.7001006 |
|      hbond=     5.4294369        noe=   160.9415634       tDB=   234.4214351 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054614 --*
| E(kin)+E(poten)=       952.142 E(kin)=      1089.208 temperature=   1586.438 |
|   E(poten)=  -137.0660372       grad=    13.2252820      ANGL=    69.7777535 |
|       BOND=     7.2964724       CDIH=    73.2916673      HBDA=     1.4033643 |
|       IMPR=   208.0651808        VDW=     0.0000000   eefxpot=  -905.1662009 |
|      hbond=     5.4294369        noe=   162.5169775       tDB=   240.3193111 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40083 ---- delta_t= 0.0067692 --*
| E(kin)+E(poten)=       882.049 E(kin)=      1083.045 temperature=   1577.462 |
|   E(poten)=  -200.9964740       grad=    12.9651567      ANGL=    65.6662772 |
|       BOND=     4.0420812       CDIH=    69.2475614      HBDA=     0.2567756 |
|       IMPR=   226.6497264        VDW=     0.0000000   eefxpot=  -912.3997671 |
|      hbond=     3.2711765        noe=   104.6587147       tDB=   237.6109800 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067692 --*
| E(kin)+E(poten)=       883.565 E(kin)=      1083.045 temperature=   1577.462 |
|   E(poten)=  -199.4806463       grad=    13.0295920      ANGL=    65.8830665 |
|       BOND=     4.0420812       CDIH=    69.2475614      HBDA=     0.2567756 |
|       IMPR=   228.5348408        VDW=     0.0000000   eefxpot=  -919.9884720 |
|      hbond=     3.2711765        noe=   105.6831950       tDB=   243.5891288 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40406 ---- delta_t= 0.0069386 --*
| E(kin)+E(poten)=       901.612 E(kin)=      1082.973 temperature=   1577.356 |
|   E(poten)=  -181.3604949       grad=    11.8221206      ANGL=    67.5486552 |
|       BOND=     0.3986125       CDIH=    44.7966736      HBDA=     3.3752345 |
|       IMPR=   179.1487792        VDW=     0.0000000   eefxpot=  -862.3221365 |
|      hbond=     2.1253769        noe=   138.5610729       tDB=   245.0072367 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069386 --*
| E(kin)+E(poten)=       903.674 E(kin)=      1082.973 temperature=   1577.356 |
|   E(poten)=  -179.2989381       grad=    11.8841114      ANGL=    67.7716648 |
|       BOND=     0.3986125       CDIH=    44.7966736      HBDA=     3.3752345 |
|       IMPR=   180.6387792        VDW=     0.0000000   eefxpot=  -869.4941640 |
|      hbond=     2.1253769        noe=   139.9174310       tDB=   251.1714534 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40063 ---- delta_t= 0.0056639 --*
| E(kin)+E(poten)=       912.060 E(kin)=      1050.228 temperature=   1529.664 |
|   E(poten)=  -138.1680032       grad=    12.9550016      ANGL=    62.9585801 |
|       BOND=     8.0632755       CDIH=    48.4844205      HBDA=     2.9820985 |
|       IMPR=   213.9738571        VDW=     0.0000000   eefxpot=  -876.9713350 |
|      hbond=     2.7231059        noe=   147.2706720       tDB=   252.3473222 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056639 --*
| E(kin)+E(poten)=       914.545 E(kin)=      1050.228 temperature=   1529.664 |
|   E(poten)=  -135.6837728       grad=    13.0214166      ANGL=    63.1664388 |
|       BOND=     8.0632755       CDIH=    48.4844205      HBDA=     2.9820985 |
|       IMPR=   215.7534572        VDW=     0.0000000   eefxpot=  -884.2650218 |
|      hbond=     2.7231059        noe=   148.7122644       tDB=   258.6961881 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40231 ---- delta_t= 0.0061311 --*
| E(kin)+E(poten)=       959.896 E(kin)=      1053.362 temperature=   1534.228 |
|   E(poten)=   -93.4663162       grad=    13.0811174      ANGL=    61.5925356 |
|       BOND=     2.6850493       CDIH=    58.6729822      HBDA=     1.1653233 |
|       IMPR=   245.1183678        VDW=     0.0000000   eefxpot=  -888.8821590 |
|      hbond=     0.8118903        noe=   166.1019253       tDB=   259.2677689 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061311 --*
| E(kin)+E(poten)=       962.893 E(kin)=      1053.362 temperature=   1534.228 |
|   E(poten)=   -90.4684517       grad=    13.1501097      ANGL=    61.7958760 |
|       BOND=     2.6850493       CDIH=    58.6729822      HBDA=     1.1653233 |
|       IMPR=   247.1570732        VDW=     0.0000000   eefxpot=  -896.2751948 |
|      hbond=     0.8118903        noe=   167.7278718       tDB=   265.7906770 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40334 ---- delta_t= 0.0065267 --*
| E(kin)+E(poten)=       876.541 E(kin)=      1028.282 temperature=   1497.700 |
|   E(poten)=  -151.7410548       grad=    14.1773901      ANGL=    77.8891899 |
|       BOND=     8.9670843       CDIH=    68.9442640      HBDA=     2.8724880 |
|       IMPR=   224.3941789        VDW=     0.0000000   eefxpot=  -936.6353393 |
|      hbond=     1.0223284        noe=   133.2394758       tDB=   267.5652751 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065267 --*
| E(kin)+E(poten)=       878.911 E(kin)=      1028.282 temperature=   1497.700 |
|   E(poten)=  -149.3713825       grad=    14.2411872      ANGL=    78.1463416 |
|       BOND=     8.9670843       CDIH=    68.9442640      HBDA=     2.8724880 |
|       IMPR=   226.2604605        VDW=     0.0000000   eefxpot=  -944.4253152 |
|      hbond=     1.0223284        noe=   134.5437156       tDB=   274.2972503 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40224 ---- delta_t= 0.0063313 --*
| E(kin)+E(poten)=       834.367 E(kin)=      1043.704 temperature=   1520.162 |
|   E(poten)=  -209.3373142       grad=    12.9997263      ANGL=    52.7489903 |
|       BOND=     3.5129750       CDIH=    91.9602407      HBDA=     1.6907972 |
|       IMPR=   183.1012047        VDW=     0.0000000   eefxpot=  -937.4001233 |
|      hbond=     0.8672851        noe=   121.3733125       tDB=   272.8080036 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063313 --*
| E(kin)+E(poten)=       836.319 E(kin)=      1043.704 temperature=   1520.162 |
|   E(poten)=  -207.3849151       grad=    13.0552336      ANGL=    52.9231384 |
|       BOND=     3.5129750       CDIH=    91.9602407      HBDA=     1.6907972 |
|       IMPR=   184.6240524        VDW=     0.0000000   eefxpot=  -945.1964544 |
|      hbond=     0.8672851        noe=   122.5614096       tDB=   279.6716410 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40072 ---- delta_t= 0.0072439 --*
| E(kin)+E(poten)=       877.416 E(kin)=      1023.651 temperature=   1490.954 |
|   E(poten)=  -146.2347643       grad=    14.3034801      ANGL=    71.9512323 |
|       BOND=     3.2339194       CDIH=   116.9489451      HBDA=     7.5103514 |
|       IMPR=   144.8115936        VDW=     0.0000000   eefxpot=  -897.8671053 |
|      hbond=     5.0073602        noe=   121.1233304       tDB=   281.0456086 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0072439 --*
| E(kin)+E(poten)=       879.647 E(kin)=      1023.651 temperature=   1490.954 |
|   E(poten)=  -144.0040093       grad=    14.3563140      ANGL=    72.1887688 |
|       BOND=     3.2339194       CDIH=   116.9489451      HBDA=     7.5103514 |
|       IMPR=   146.0160203        VDW=     0.0000000   eefxpot=  -905.3348441 |
|      hbond=     5.0073602        noe=   122.3089821       tDB=   288.1164874 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40256 ---- delta_t= 0.0067682 --*
| E(kin)+E(poten)=       849.859 E(kin)=      1019.582 temperature=   1485.028 |
|   E(poten)=  -169.7232139       grad=    12.6541588      ANGL=    53.4354301 |
|       BOND=     7.0520460       CDIH=    78.2159885      HBDA=     1.7620983 |
|       IMPR=   176.7604155        VDW=     0.0000000   eefxpot=  -899.0961217 |
|      hbond=     2.8598184        noe=   122.3890395       tDB=   286.8980713 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067682 --*
| E(kin)+E(poten)=       852.444 E(kin)=      1019.582 temperature=   1485.028 |
|   E(poten)=  -167.1382716       grad=    12.7117672      ANGL=    53.6118483 |
|       BOND=     7.0520460       CDIH=    78.2159885      HBDA=     1.7620983 |
|       IMPR=   178.2305524        VDW=     0.0000000   eefxpot=  -906.5740087 |
|      hbond=     2.8598184        noe=   123.5870848       tDB=   294.1163001 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40142 ---- delta_t= 0.0069209 --*
| E(kin)+E(poten)=       856.544 E(kin)=      1027.105 temperature=   1495.985 |
|   E(poten)=  -170.5609543       grad=    13.1572619      ANGL=    62.6423351 |
|       BOND=     8.3751972       CDIH=    54.0479009      HBDA=     3.1961031 |
|       IMPR=   197.4310056        VDW=     0.0000000   eefxpot=  -937.4435181 |
|      hbond=     2.3431808        noe=   141.1397314       tDB=   297.7071098 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0069209 --*
| E(kin)+E(poten)=       859.468 E(kin)=      1027.105 temperature=   1495.985 |
|   E(poten)=  -167.6372120       grad=    13.2204341      ANGL=    62.8491489 |
|       BOND=     8.3751972       CDIH=    54.0479009      HBDA=     3.1961031 |
|       IMPR=   199.0730378        VDW=     0.0000000   eefxpot=  -945.2402293 |
|      hbond=     2.3431808        noe=   142.5213150       tDB=   305.1971335 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40075 ---- delta_t=  0.005732 --*
| E(kin)+E(poten)=       838.535 E(kin)=       996.654 temperature=   1451.632 |
|   E(poten)=  -158.1187830       grad=    12.3312645      ANGL=    58.2050596 |
|       BOND=     3.6059823       CDIH=    49.7913708      HBDA=     1.6090960 |
|       IMPR=   193.3366417        VDW=     0.0000000   eefxpot=  -941.5339210 |
|      hbond=     2.6395654        noe=   168.2744542       tDB=   305.9529680 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005732 --*
| E(kin)+E(poten)=       841.849 E(kin)=       996.654 temperature=   1451.632 |
|   E(poten)=  -154.8047432       grad=    12.3988437      ANGL=    58.3972206 |
|       BOND=     3.6059823       CDIH=    49.7913708      HBDA=     1.6090960 |
|       IMPR=   194.9446388        VDW=     0.0000000   eefxpot=  -949.3647382 |
|      hbond=     2.6395654        noe=   169.9216598       tDB=   313.6504611 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40453 ---- delta_t= 0.0058463 --*
| E(kin)+E(poten)=       866.873 E(kin)=      1002.902 temperature=   1460.733 |
|   E(poten)=  -136.0289868       grad=    13.2560269      ANGL=    71.0440430 |
|       BOND=     0.9849502       CDIH=    73.0881827      HBDA=     2.7821253 |
|       IMPR=   179.9981690        VDW=     0.0000000   eefxpot=  -961.5621611 |
|      hbond=     3.4321268        noe=   181.7327375       tDB=   312.4708398 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058463 --*
| E(kin)+E(poten)=       870.247 E(kin)=      1002.902 temperature=   1460.733 |
|   E(poten)=  -132.6543254       grad=    13.3169690      ANGL=    71.2785850 |
|       BOND=     0.9849502       CDIH=    73.0881827      HBDA=     2.7821253 |
|       IMPR=   181.4952358        VDW=     0.0000000   eefxpot=  -969.5595910 |
|      hbond=     3.4321268        noe=   183.5116890       tDB=   320.3323708 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40237 ---- delta_t= 0.0058303 --*
| E(kin)+E(poten)=       802.314 E(kin)=       994.124 temperature=   1447.948 |
|   E(poten)=  -191.8096685       grad=    12.8937728      ANGL=    64.8835046 |
|       BOND=     4.8025351       CDIH=    67.2558984      HBDA=     0.1630099 |
|       IMPR=   185.3489647        VDW=     0.0000000   eefxpot=  -973.8578773 |
|      hbond=     4.2269014        noe=   138.0752155       tDB=   317.2921794 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058303 --*
| E(kin)+E(poten)=       805.305 E(kin)=       994.124 temperature=   1447.948 |
|   E(poten)=  -188.8192000       grad=    12.9558693      ANGL=    65.0977193 |
|       BOND=     4.8025351       CDIH=    67.2558984      HBDA=     0.1630099 |
|       IMPR=   186.8905311        VDW=     0.0000000   eefxpot=  -981.9575535 |
|      hbond=     4.2269014        noe=   139.4267707       tDB=   325.2749877 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40433 ---- delta_t= 0.0053738 --*
| E(kin)+E(poten)=       760.638 E(kin)=       966.745 temperature=   1408.071 |
|   E(poten)=  -206.1070203       grad=    12.8179224      ANGL=    60.5130675 |
|       BOND=     8.5463897       CDIH=    88.8535609      HBDA=     4.3591603 |
|       IMPR=   160.5137132        VDW=     0.0000000   eefxpot= -1008.2179953 |
|      hbond=     1.4406523        noe=   152.2917634       tDB=   325.5926677 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053738 --*
| E(kin)+E(poten)=       763.471 E(kin)=       966.745 temperature=   1408.071 |
|   E(poten)=  -203.2748383       grad=    12.8740748      ANGL=    60.7128433 |
|       BOND=     8.5463897       CDIH=    88.8535609      HBDA=     4.3591603 |
|       IMPR=   161.8487096        VDW=     0.0000000   eefxpot= -1016.6033685 |
|      hbond=     1.4406523        noe=   153.7825972       tDB=   333.7846168 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40001 ---- delta_t= 0.0055152 --*
| E(kin)+E(poten)=       843.034 E(kin)=       987.284 temperature=   1437.986 |
|   E(poten)=  -144.2508043       grad=    12.9096894      ANGL=    62.2425707 |
|       BOND=     3.6513142       CDIH=    75.6830027      HBDA=     4.5094394 |
|       IMPR=   221.1008197        VDW=     0.0000000   eefxpot=  -950.5260810 |
|      hbond=     1.2620175        noe=    99.3592425       tDB=   338.4668699 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055152 --*
| E(kin)+E(poten)=       846.660 E(kin)=       987.284 temperature=   1437.986 |
|   E(poten)=  -140.6238652       grad=    12.9765814      ANGL=    62.4480621 |
|       BOND=     3.6513142       CDIH=    75.6830027      HBDA=     4.5094394 |
|       IMPR=   222.9397447        VDW=     0.0000000   eefxpot=  -958.4317333 |
|      hbond=     1.2620175        noe=   100.3318477       tDB=   346.9824395 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40152 ---- delta_t= 0.0050507 --*
| E(kin)+E(poten)=       831.631 E(kin)=       972.948 temperature=   1417.105 |
|   E(poten)=  -141.3171079       grad=    12.2830348      ANGL=    59.1844156 |
|       BOND=     2.7649798       CDIH=    89.4385430      HBDA=     1.4652980 |
|       IMPR=   200.2366274        VDW=     0.0000000   eefxpot=  -979.3711802 |
|      hbond=     0.7947284        noe=   139.2626309       tDB=   344.9068492 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050507 --*
| E(kin)+E(poten)=       835.387 E(kin)=       972.948 temperature=   1417.105 |
|   E(poten)=  -137.5611742       grad=    12.3452032      ANGL=    59.3798140 |
|       BOND=     2.7649798       CDIH=    89.4385430      HBDA=     1.4652980 |
|       IMPR=   201.9019800        VDW=     0.0000000   eefxpot=  -987.5165349 |
|      hbond=     0.7947284        noe=   140.6257742       tDB=   353.5842433 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=   0.40072 ---- delta_t= 0.0058533 --*
| E(kin)+E(poten)=       726.361 E(kin)=       966.699 temperature=   1408.003 |
|   E(poten)=  -240.3376612       grad=    13.0942112      ANGL=    63.7889434 |
|       BOND=     7.4388569       CDIH=    62.9646714      HBDA=     0.4440566 |
|       IMPR=   188.5180590        VDW=     0.0000000   eefxpot= -1034.0267256 |
|      hbond=     0.2998581        noe=   120.3048901       tDB=   349.9297289 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058533 --*
| E(kin)+E(poten)=       729.521 E(kin)=       966.699 temperature=   1408.003 |
|   E(poten)=  -237.1775891       grad=    13.1577328      ANGL=    63.9995361 |
|       BOND=     7.4388569       CDIH=    62.9646714      HBDA=     0.4440566 |
|       IMPR=   190.0859898        VDW=     0.0000000   eefxpot= -1042.6268691 |
|      hbond=     0.2998581        noe=   121.4825343       tDB=   358.7337769 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=       0.4 ---- delta_t= 0.0067152 --*
| E(kin)+E(poten)=       690.497 E(kin)=       943.639 temperature=   1374.416 |
|   E(poten)=  -253.1413070       grad=    11.9439383      ANGL=    63.4224739 |
|       BOND=     0.1899280       CDIH=    52.5759520      HBDA=     0.2367363 |
|       IMPR=   165.7894927        VDW=     0.0000000   eefxpot= -1036.3277264 |
|      hbond=    13.7707111        noe=   128.8316013       tDB=   358.3695240 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0067152 --*
| E(kin)+E(poten)=       693.744 E(kin)=       943.639 temperature=   1374.416 |
|   E(poten)=  -249.8945582       grad=    12.0068749      ANGL=    63.6318558 |
|       BOND=     0.1899280       CDIH=    52.5759520      HBDA=     0.2367363 |
|       IMPR=   167.1683685        VDW=     0.0000000   eefxpot= -1044.9468925 |
|      hbond=    13.7707111        noe=   130.0927839       tDB=   367.3859986 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40152 ---- delta_t= 0.0071817 --*
| E(kin)+E(poten)=       684.929 E(kin)=       945.645 temperature=   1377.338 |
|   E(poten)=  -260.7162797       grad=    12.8314975      ANGL=    55.3995225 |
|       BOND=     2.0836838       CDIH=    73.4180119      HBDA=     2.5828895 |
|       IMPR=   204.0936682        VDW=     0.0000000   eefxpot= -1081.7972896 |
|      hbond=     1.0373059        noe=   116.1595818       tDB=   366.3063461 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0071817 --*
| E(kin)+E(poten)=       688.165 E(kin)=       945.645 temperature=   1377.338 |
|   E(poten)=  -257.4804108       grad=    12.8961936      ANGL=    55.5824227 |
|       BOND=     2.0836838       CDIH=    73.4180119      HBDA=     2.5828895 |
|       IMPR=   205.7911318        VDW=     0.0000000   eefxpot= -1090.7946854 |
|      hbond=     1.0373059        noe=   117.2965594       tDB=   375.5222695 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40471 ---- delta_t= 0.0050457 --*
| E(kin)+E(poten)=       697.434 E(kin)=       951.147 temperature=   1385.352 |
|   E(poten)=  -253.7127154       grad=    12.8657767      ANGL=    55.2811026 |
|       BOND=     1.7782828       CDIH=    77.9399150      HBDA=     2.0566112 |
|       IMPR=   181.7748108        VDW=     0.0000000   eefxpot= -1076.7144752 |
|      hbond=     7.3079212        noe=   118.4568978       tDB=   378.4062183 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050457 --*
| E(kin)+E(poten)=       700.854 E(kin)=       951.147 temperature=   1385.352 |
|   E(poten)=  -250.2934824       grad=    12.9287410      ANGL=    55.4636150 |
|       BOND=     1.7782828       CDIH=    77.9399150      HBDA=     2.0566112 |
|       IMPR=   183.2866408        VDW=     0.0000000   eefxpot= -1085.6695619 |
|      hbond=     7.3079212        noe=   119.6164331       tDB=   387.9266605 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40194 ---- delta_t= 0.0057439 --*
| E(kin)+E(poten)=       629.551 E(kin)=       915.164 temperature=   1332.942 |
|   E(poten)=  -285.6127109       grad=    12.0073922      ANGL=    63.8737777 |
|       BOND=     4.1280871       CDIH=    46.8023168      HBDA=     0.2212871 |
|       IMPR=   158.3966283        VDW=     0.0000000   eefxpot= -1068.9167877 |
|      hbond=     3.7452737        noe=   122.2906944       tDB=   383.8460117 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057439 --*
| E(kin)+E(poten)=       633.044 E(kin)=       915.164 temperature=   1332.942 |
|   E(poten)=  -282.1203349       grad=    12.0693054      ANGL=    64.0846512 |
|       BOND=     4.1280871       CDIH=    46.8023168      HBDA=     0.2212871 |
|       IMPR=   159.7140396        VDW=     0.0000000   eefxpot= -1077.8071473 |
|      hbond=     3.7452737        noe=   123.4878300       tDB=   393.5033269 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     66 ---- time=   0.40121 ---- delta_t= 0.0070084 --*
| E(kin)+E(poten)=       618.474 E(kin)=       885.603 temperature=   1289.886 |
|   E(poten)=  -267.1289423       grad=    13.5461022      ANGL=    75.6879760 |
|       BOND=     6.1646598       CDIH=    77.1730483      HBDA=     3.9963679 |
|       IMPR=   202.0842190        VDW=     0.0000000   eefxpot= -1115.3863818 |
|      hbond=     1.1690732        noe=    87.2000299       tDB=   394.7820654 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0070084 --*
| E(kin)+E(poten)=       621.914 E(kin)=       885.603 temperature=   1289.886 |
|   E(poten)=  -263.6890756       grad=    13.6100840      ANGL=    75.9378519 |
|       BOND=     6.1646598       CDIH=    77.1730483      HBDA=     3.9963679 |
|       IMPR=   203.7649919        VDW=     0.0000000   eefxpot= -1124.6632623 |
|      hbond=     1.1690732        noe=    88.0536238       tDB=   404.7145699 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40224 ---- delta_t=  0.005665 --*
| E(kin)+E(poten)=       622.514 E(kin)=       904.739 temperature=   1317.758 |
|   E(poten)=  -282.2242833       grad=    11.9741863      ANGL=    52.2006268 |
|       BOND=     8.6666860       CDIH=    44.6757161      HBDA=     1.6481181 |
|       IMPR=   159.4405329        VDW=     0.0000000   eefxpot= -1082.1812216 |
|      hbond=     3.5145012        noe=   122.8386538       tDB=   406.9721033 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005665 --*
| E(kin)+E(poten)=       626.454 E(kin)=       904.739 temperature=   1317.758 |
|   E(poten)=  -278.2847276       grad=    12.0345703      ANGL=    52.3729664 |
|       BOND=     8.6666860       CDIH=    44.6757161      HBDA=     1.6481181 |
|       IMPR=   160.7665808        VDW=     0.0000000   eefxpot= -1091.1815943 |
|      hbond=     3.5145012        noe=   124.0410690       tDB=   417.2112291 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40372 ---- delta_t= 0.0065576 --*
| E(kin)+E(poten)=       604.637 E(kin)=       872.744 temperature=   1271.157 |
|   E(poten)=  -268.1068485       grad=    13.3958983      ANGL=    65.9966337 |
|       BOND=     9.0494513       CDIH=    71.5936381      HBDA=     1.4692827 |
|       IMPR=   192.1894410        VDW=     0.0000000   eefxpot= -1122.5506675 |
|      hbond=     1.0459772        noe=   100.3569473       tDB=   412.7424475 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065576 --*
| E(kin)+E(poten)=       608.484 E(kin)=       872.744 temperature=   1271.157 |
|   E(poten)=  -264.2603157       grad=    13.4607322      ANGL=    66.2145149 |
|       BOND=     9.0494513       CDIH=    71.5936381      HBDA=     1.4692827 |
|       IMPR=   193.7879147        VDW=     0.0000000   eefxpot= -1131.8871211 |
|      hbond=     1.0459772        noe=   101.3393534       tDB=   423.1266730 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40384 ---- delta_t= 0.0062318 --*
| E(kin)+E(poten)=       607.460 E(kin)=       884.780 temperature=   1288.687 |
|   E(poten)=  -277.3199284       grad=    12.7242445      ANGL=    55.5243520 |
|       BOND=     2.2544803       CDIH=    69.6541286      HBDA=     0.1333490 |
|       IMPR=   194.4444438        VDW=     0.0000000   eefxpot= -1138.0063131 |
|      hbond=     3.1894475        noe=   113.7355577       tDB=   421.7506257 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062318 --*
| E(kin)+E(poten)=       611.520 E(kin)=       884.780 temperature=   1288.687 |
|   E(poten)=  -273.2598716       grad=    12.7918881      ANGL=    55.7076687 |
|       BOND=     2.2544803       CDIH=    69.6541286      HBDA=     0.1333490 |
|       IMPR=   196.0616640        VDW=     0.0000000   eefxpot= -1147.4712622 |
|      hbond=     3.1894475        noe=   114.8488843       tDB=   432.3617680 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40532 ---- delta_t= 0.0060564 --*
| E(kin)+E(poten)=       536.649 E(kin)=       871.093 temperature=   1268.752 |
|   E(poten)=  -334.4432966       grad=    12.6042335      ANGL=    52.2736318 |
|       BOND=     9.1445228       CDIH=    56.1441677      HBDA=     0.8157126 |
|       IMPR=   186.2681863        VDW=     0.0000000   eefxpot= -1177.1024097 |
|      hbond=     0.2104338        noe=   107.3398698       tDB=   430.4625882 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060564 --*
| E(kin)+E(poten)=       540.462 E(kin)=       871.093 temperature=   1268.752 |
|   E(poten)=  -330.6307783       grad=    12.6666220      ANGL=    52.4462078 |
|       BOND=     9.1445228       CDIH=    56.1441677      HBDA=     0.8157126 |
|       IMPR=   187.8173750        VDW=     0.0000000   eefxpot= -1186.8923466 |
|      hbond=     0.2104338        noe=   108.3905462       tDB=   441.2926024 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40515 ---- delta_t= 0.0054844 --*
| E(kin)+E(poten)=       576.040 E(kin)=       864.218 temperature=   1258.739 |
|   E(poten)=  -288.1784504       grad=    12.3356186      ANGL=    63.8460043 |
|       BOND=     2.7697725       CDIH=    68.6172394      HBDA=     2.0012620 |
|       IMPR=   164.0048289        VDW=     0.0000000   eefxpot= -1169.9008535 |
|      hbond=     3.8391698        noe=   130.3154027       tDB=   446.3287235 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054844 --*
| E(kin)+E(poten)=       580.390 E(kin)=       864.218 temperature=   1258.739 |
|   E(poten)=  -283.8288182       grad=    12.3966560      ANGL=    64.0567908 |
|       BOND=     2.7697725       CDIH=    68.6172394      HBDA=     2.0012620 |
|       IMPR=   165.3688855        VDW=     0.0000000   eefxpot= -1179.6311216 |
|      hbond=     3.8391698        noe=   131.5910262       tDB=   457.5581572 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40372 ---- delta_t= 0.0068205 --*
| E(kin)+E(poten)=       542.754 E(kin)=       850.862 temperature=   1239.286 |
|   E(poten)=  -308.1076382       grad=    12.7976609      ANGL=    61.4399771 |
|       BOND=     0.5237946       CDIH=    54.1891927      HBDA=     0.2678422 |
|       IMPR=   194.2869958        VDW=     0.0000000   eefxpot= -1177.2787765 |
|      hbond=     1.8398107        noe=    98.7486380       tDB=   457.8748873 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0068205 --*
| E(kin)+E(poten)=       547.268 E(kin)=       850.862 temperature=   1239.286 |
|   E(poten)=  -303.5939464       grad=    12.8669978      ANGL=    61.6428145 |
|       BOND=     0.5237946       CDIH=    54.1891927      HBDA=     0.2678422 |
|       IMPR=   195.9028848        VDW=     0.0000000   eefxpot= -1187.0702293 |
|      hbond=     1.8398107        noe=    99.7152983       tDB=   469.3946450 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40455 ---- delta_t= 0.0059423 --*
| E(kin)+E(poten)=       540.297 E(kin)=       839.433 temperature=   1222.639 |
|   E(poten)=  -299.1362512       grad=    13.2114814      ANGL=    64.1753232 |
|       BOND=     7.2398999       CDIH=    38.7398089      HBDA=     0.6238112 |
|       IMPR=   200.5507024        VDW=     0.0000000   eefxpot= -1215.8749512 |
|      hbond=     1.4603472        noe=   135.5016111       tDB=   468.4471961 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059423 --*
| E(kin)+E(poten)=       545.176 E(kin)=       839.433 temperature=   1222.639 |
|   E(poten)=  -294.2566599       grad=    13.2814472      ANGL=    64.3871919 |
|       BOND=     7.2398999       CDIH=    38.7398089      HBDA=     0.6238112 |
|       IMPR=   202.2186780        VDW=     0.0000000   eefxpot= -1225.9873555 |
|      hbond=     1.4603472        noe=   136.8279725       tDB=   480.2329860 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40528 ---- delta_t= 0.0054182 --*
| E(kin)+E(poten)=       528.222 E(kin)=       852.010 temperature=   1240.958 |
|   E(poten)=  -323.7880817       grad=    13.0998439      ANGL=    54.6970293 |
|       BOND=     8.2085537       CDIH=    69.4679284      HBDA=     1.6139711 |
|       IMPR=   154.1099027        VDW=     0.0000000   eefxpot= -1227.6796806 |
|      hbond=     1.1652743        noe=   129.7997395       tDB=   484.8291998 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054182 --*
| E(kin)+E(poten)=       532.942 E(kin)=       852.010 temperature=   1240.958 |
|   E(poten)=  -319.0680577       grad=    13.1580007      ANGL=    54.8776126 |
|       BOND=     8.2085537       CDIH=    69.4679284      HBDA=     1.6139711 |
|       IMPR=   155.3916740        VDW=     0.0000000   eefxpot= -1237.8906046 |
|      hbond=     1.1652743        noe=   131.0703170       tDB=   497.0272159 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40134 ---- delta_t= 0.0063057 --*
| E(kin)+E(poten)=       541.673 E(kin)=       830.681 temperature=   1209.892 |
|   E(poten)=  -289.0074261       grad=    13.8910025      ANGL=    65.5175357 |
|       BOND=     1.3340849       CDIH=    77.1192283      HBDA=     7.7042100 |
|       IMPR=   171.5143762        VDW=     0.0000000   eefxpot= -1238.2752669 |
|      hbond=     4.1951440        noe=   127.2853350       tDB=   494.5979266 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063057 --*
| E(kin)+E(poten)=       546.707 E(kin)=       830.681 temperature=   1209.892 |
|   E(poten)=  -283.9736490       grad=    13.9561787      ANGL=    65.7338392 |
|       BOND=     1.3340849       CDIH=    77.1192283      HBDA=     7.7042100 |
|       IMPR=   172.9408542        VDW=     0.0000000   eefxpot= -1248.5739510 |
|      hbond=     4.1951440        noe=   128.5313173       tDB=   507.0416240 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     61 ---- time=   0.40165 ---- delta_t= 0.0073661 --*
| E(kin)+E(poten)=       533.636 E(kin)=       806.295 temperature=   1174.373 |
|   E(poten)=  -272.6589883       grad=    13.2029181      ANGL=    68.2972659 |
|       BOND=     5.9821554       CDIH=    54.2126488      HBDA=     0.1855419 |
|       IMPR=   199.1444885        VDW=     0.0000000   eefxpot= -1220.3745751 |
|      hbond=     4.3414781        noe=   113.1974964       tDB=   502.3545118 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0073661 --*
| E(kin)+E(poten)=       539.115 E(kin)=       806.295 temperature=   1174.373 |
|   E(poten)=  -267.1802637       grad=    13.2725726      ANGL=    68.5227401 |
|       BOND=     5.9821554       CDIH=    54.2126488      HBDA=     0.1855419 |
|       IMPR=   200.8008118        VDW=     0.0000000   eefxpot= -1230.5246666 |
|      hbond=     4.3414781        noe=   114.3055798       tDB=   514.9934471 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     63 ---- time=   0.40317 ---- delta_t= 0.0059344 --*
| E(kin)+E(poten)=       428.986 E(kin)=       822.557 temperature=   1198.059 |
|   E(poten)=  -393.5714165       grad=    11.9086398      ANGL=    51.4097678 |
|       BOND=     5.3300934       CDIH=    51.8045473      HBDA=     2.4267444 |
|       IMPR=   165.9467025        VDW=     0.0000000   eefxpot= -1275.8947475 |
|      hbond=     1.1919532        noe=    86.7985895       tDB=   517.4149329 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059344 --*
| E(kin)+E(poten)=       433.791 E(kin)=       822.557 temperature=   1198.059 |
|   E(poten)=  -388.7656279       grad=    11.9725319      ANGL=    51.5794975 |
|       BOND=     5.3300934       CDIH=    51.8045473      HBDA=     2.4267444 |
|       IMPR=   167.3268933        VDW=     0.0000000   eefxpot= -1286.5064570 |
|      hbond=     1.1919532        noe=    87.6482513       tDB=   530.4328486 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40123 ---- delta_t= 0.0062733 --*
| E(kin)+E(poten)=       462.421 E(kin)=       802.058 temperature=   1168.203 |
|   E(poten)=  -339.6371649       grad=    13.7154331      ANGL=    70.8351711 |
|       BOND=     3.7836167       CDIH=    58.2418267      HBDA=     1.8494518 |
|       IMPR=   200.7223715        VDW=     0.0000000   eefxpot= -1306.3756729 |
|      hbond=     0.3338158        noe=   104.5171201       tDB=   526.4551344 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0062733 --*
| E(kin)+E(poten)=       467.728 E(kin)=       802.058 temperature=   1168.203 |
|   E(poten)=  -334.3307495       grad=    13.7856294      ANGL=    71.0690318 |
|       BOND=     3.7836167       CDIH=    58.2418267      HBDA=     1.8494518 |
|       IMPR=   202.3917859        VDW=     0.0000000   eefxpot= -1317.2408411 |
|      hbond=     0.3338158        noe=   105.5402110       tDB=   539.7003520 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40236 ---- delta_t= 0.0066123 --*
| E(kin)+E(poten)=       494.908 E(kin)=       795.165 temperature=   1158.162 |
|   E(poten)=  -300.2561688       grad=    13.1146616      ANGL=    76.5263597 |
|       BOND=     3.4683088       CDIH=    56.1774039      HBDA=     6.4636912 |
|       IMPR=   158.6519856        VDW=     0.0000000   eefxpot= -1271.4524991 |
|      hbond=     2.4373734        noe=   122.7909178       tDB=   544.6802901 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0066123 --*
| E(kin)+E(poten)=       500.812 E(kin)=       795.165 temperature=   1158.162 |
|   E(poten)=  -294.3531029       grad=    13.1776164      ANGL=    76.7790047 |
|       BOND=     3.4683088       CDIH=    56.1774039      HBDA=     6.4636912 |
|       IMPR=   159.9715042        VDW=     0.0000000   eefxpot= -1282.0272506 |
|      hbond=     2.4373734        noe=   123.9928545       tDB=   558.3840071 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40047 ---- delta_t= 0.0065289 --*
| E(kin)+E(poten)=       446.137 E(kin)=       804.397 temperature=   1171.610 |
|   E(poten)=  -358.2602878       grad=    11.8099245      ANGL=    47.1873823 |
|       BOND=     5.1702778       CDIH=    34.8223246      HBDA=     0.5935127 |
|       IMPR=   170.4616788        VDW=     0.0000000   eefxpot= -1259.5533059 |
|      hbond=     2.7823729        noe=    89.1531795       tDB=   551.1222894 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065289 --*
| E(kin)+E(poten)=       451.974 E(kin)=       804.397 temperature=   1171.610 |
|   E(poten)=  -352.4237876       grad=    11.8785659      ANGL=    47.3431688 |
|       BOND=     5.1702778       CDIH=    34.8223246      HBDA=     0.5935127 |
|       IMPR=   171.8794001        VDW=     0.0000000   eefxpot= -1270.0289481 |
|      hbond=     2.7823729        noe=    90.0258924       tDB=   564.9882111 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40408 ---- delta_t=  0.006039 --*
| E(kin)+E(poten)=       429.490 E(kin)=       790.661 temperature=   1151.603 |
|   E(poten)=  -361.1713785       grad=    13.0153232      ANGL=    57.0822241 |
|       BOND=     4.9167751       CDIH=    68.8256690      HBDA=     3.3171450 |
|       IMPR=   148.8980215        VDW=     0.0000000   eefxpot= -1308.3006340 |
|      hbond=     0.5866696        noe=    90.4863287       tDB=   573.0164225 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006039 --*
| E(kin)+E(poten)=       435.338 E(kin)=       790.661 temperature=   1151.603 |
|   E(poten)=  -355.3234374       grad=    13.0780203      ANGL=    57.2706778 |
|       BOND=     4.9167751       CDIH=    68.8256690      HBDA=     3.3171450 |
|       IMPR=   150.1364227        VDW=     0.0000000   eefxpot= -1319.1819140 |
|      hbond=     0.5866696        noe=    91.3721182       tDB=   587.4329993 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40278 ---- delta_t= 0.0064918 --*
| E(kin)+E(poten)=       430.897 E(kin)=       773.909 temperature=   1127.204 |
|   E(poten)=  -343.0126954       grad=    12.9332072      ANGL=    58.7887418 |
|       BOND=     5.6907768       CDIH=    54.1275140      HBDA=     0.4555659 |
|       IMPR=   153.9447944        VDW=     0.0000000   eefxpot= -1275.8968691 |
|      hbond=     2.0432023        noe=    70.7593016       tDB=   587.0742768 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064918 --*
| E(kin)+E(poten)=       437.223 E(kin)=       773.909 temperature=   1127.204 |
|   E(poten)=  -336.6867863       grad=    13.0005961      ANGL=    58.9828272 |
|       BOND=     5.6907768       CDIH=    54.1275140      HBDA=     0.4555659 |
|       IMPR=   155.2251708        VDW=     0.0000000   eefxpot= -1286.5086489 |
|      hbond=     2.0432023        noe=    71.4519342       tDB=   601.8448713 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=   0.40467 ---- delta_t= 0.0053733 --*
| E(kin)+E(poten)=       446.650 E(kin)=       778.481 temperature=   1133.862 |
|   E(poten)=  -331.8305868       grad=    12.2367323      ANGL=    63.3844581 |
|       BOND=     0.7912028       CDIH=    39.4944961      HBDA=     3.1139404 |
|       IMPR=   189.8884787        VDW=     0.0000000   eefxpot= -1321.4309071 |
|      hbond=     0.7793598        noe=    92.5689963       tDB=   599.5793881 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053733 --*
| E(kin)+E(poten)=       453.439 E(kin)=       778.481 temperature=   1133.862 |
|   E(poten)=  -325.0416513       grad=    12.3095688      ANGL=    63.5937196 |
|       BOND=     0.7912028       CDIH=    39.4944961      HBDA=     3.1139404 |
|       IMPR=   191.4678133        VDW=     0.0000000   eefxpot= -1332.4214713 |
|      hbond=     0.7793598        noe=    93.4751165       tDB=   614.6641716 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40172 ---- delta_t= 0.0061554 --*
| E(kin)+E(poten)=       372.614 E(kin)=       751.574 temperature=   1094.673 |
|   E(poten)=  -378.9600757       grad=    12.4093996      ANGL=    63.2832624 |
|       BOND=     4.2651851       CDIH=    44.2375246      HBDA=     1.8772851 |
|       IMPR=   138.8531572        VDW=     0.0000000   eefxpot= -1318.9679746 |
|      hbond=     0.5318908        noe=    76.5811100       tDB=   610.3784836 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1087.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061554 --*
| E(kin)+E(poten)=       379.115 E(kin)=       751.574 temperature=   1094.673 |
|   E(poten)=  -372.4596655       grad=    12.4732214      ANGL=    63.4921913 |
|       BOND=     4.2651851       CDIH=    44.2375246      HBDA=     1.8772851 |
|       IMPR=   140.0080079        VDW=     0.0000000   eefxpot= -1329.9379163 |
|      hbond=     0.5318908        noe=    77.3307802       tDB=   625.7353858 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40226 ---- delta_t= 0.0065225 --*
| E(kin)+E(poten)=       395.408 E(kin)=       733.418 temperature=   1068.227 |
|   E(poten)=  -338.0098162       grad=    13.6538451      ANGL=    75.0529306 |
|       BOND=     2.0354746       CDIH=    77.6206884      HBDA=     4.6728215 |
|       IMPR=   144.2682663        VDW=     0.0000000   eefxpot= -1364.9036247 |
|      hbond=     0.8406716        noe=    99.7778213       tDB=   622.6251341 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1075.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065225 --*
| E(kin)+E(poten)=       402.145 E(kin)=       733.418 temperature=   1068.227 |
|   E(poten)=  -331.2726777       grad=    13.7149457      ANGL=    75.3007160 |
|       BOND=     2.0354746       CDIH=    77.6206884      HBDA=     4.6728215 |
|       IMPR=   145.4681459        VDW=     0.0000000   eefxpot= -1376.2555326 |
|      hbond=     0.8406716        noe=   100.7544636       tDB=   638.2898732 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=    0.4008 ---- delta_t= 0.0052898 --*
| E(kin)+E(poten)=       364.658 E(kin)=       714.669 temperature=   1040.920 |
|   E(poten)=  -350.0112246       grad=    13.2406277      ANGL=    71.0498830 |
|       BOND=     4.8409935       CDIH=    62.3112570      HBDA=     2.8782251 |
|       IMPR=   142.9266281        VDW=     0.0000000   eefxpot= -1379.5809771 |
|      hbond=     2.5230429        noe=    97.7429865       tDB=   645.2967365 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1062.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052898 --*
| E(kin)+E(poten)=       371.799 E(kin)=       714.669 temperature=   1040.920 |
|   E(poten)=  -342.8700739       grad=    13.3040154      ANGL=    71.2844490 |
|       BOND=     4.8409935       CDIH=    62.3112570      HBDA=     2.8782251 |
|       IMPR=   144.1153746        VDW=     0.0000000   eefxpot= -1391.0552001 |
|      hbond=     2.5230429        noe=    98.6998161       tDB=   661.5319681 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40362 ---- delta_t= 0.0055213 --*
| E(kin)+E(poten)=       384.857 E(kin)=       724.130 temperature=   1054.700 |
|   E(poten)=  -339.2725921       grad=    13.2779748      ANGL=    71.5418801 |
|       BOND=     0.9684000       CDIH=    41.5174403      HBDA=     6.4075629 |
|       IMPR=   178.3349477        VDW=     0.0000000   eefxpot= -1394.9747543 |
|      hbond=     2.5822588        noe=    97.7033813       tDB=   656.6462910 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1050.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055213 --*
| E(kin)+E(poten)=       392.452 E(kin)=       724.130 temperature=   1054.700 |
|   E(poten)=  -331.6780640       grad=    13.3490363      ANGL=    71.7780739 |
|       BOND=     0.9684000       CDIH=    41.5174403      HBDA=     6.4075629 |
|       IMPR=   179.8181567        VDW=     0.0000000   eefxpot= -1406.5767382 |
|      hbond=     2.5822588        noe=    98.6597619       tDB=   673.1670197 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     65 ---- time=   0.40322 ---- delta_t= 0.0063794 --*
| E(kin)+E(poten)=       388.323 E(kin)=       717.613 temperature=   1045.208 |
|   E(poten)=  -329.2907482       grad=    12.8836734      ANGL=    71.6362077 |
|       BOND=     1.5828671       CDIH=    59.0540041      HBDA=     2.3951160 |
|       IMPR=   151.2737057        VDW=     0.0000000   eefxpot= -1391.2299330 |
|      hbond=     0.3073033        noe=   108.4763272       tDB=   667.2136537 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1037.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063794 --*
| E(kin)+E(poten)=       396.095 E(kin)=       717.613 temperature=   1045.208 |
|   E(poten)=  -321.5184868       grad=    12.9497680      ANGL=    71.8727043 |
|       BOND=     1.5828671       CDIH=    59.0540041      HBDA=     2.3951160 |
|       IMPR=   152.5318518        VDW=     0.0000000   eefxpot= -1402.8008172 |
|      hbond=     0.3073033        noe=   109.5381548       tDB=   684.0003290 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     64 ---- time=   0.40154 ---- delta_t= 0.0054805 --*
| E(kin)+E(poten)=       346.899 E(kin)=       699.068 temperature=   1018.197 |
|   E(poten)=  -352.1692960       grad=    12.8657918      ANGL=    66.2593890 |
|       BOND=     1.7387191       CDIH=    62.1102265      HBDA=     4.5625933 |
|       IMPR=   141.5050905        VDW=     0.0000000   eefxpot= -1414.5482734 |
|      hbond=     1.7775623        noe=   100.9544304       tDB=   683.4709664 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1025.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054805 --*
| E(kin)+E(poten)=       354.714 E(kin)=       699.068 temperature=   1018.197 |
|   E(poten)=  -344.3546367       grad=    12.9288336      ANGL=    66.4781419 |
|       BOND=     1.7387191       CDIH=    62.1102265      HBDA=     4.5625933 |
|       IMPR=   142.6819983        VDW=     0.0000000   eefxpot= -1426.3131716 |
|      hbond=     1.7775623        noe=   101.9426800       tDB=   700.6666135 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40515 ---- delta_t= 0.0063736 --*
| E(kin)+E(poten)=       286.025 E(kin)=       702.858 temperature=   1023.718 |
|   E(poten)=  -416.8329245       grad=    12.1884225      ANGL=    56.1714417 |
|       BOND=     4.3077927       CDIH=    57.6242809      HBDA=     5.8592029 |
|       IMPR=   129.6719627        VDW=     0.0000000   eefxpot= -1437.4892353 |
|      hbond=     2.2614406        noe=    68.8046746       tDB=   695.9555148 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1012.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063736 --*
| E(kin)+E(poten)=       293.517 E(kin)=       702.858 temperature=   1023.718 |
|   E(poten)=  -409.3414437       grad=    12.2477786      ANGL=    56.3568936 |
|       BOND=     4.3077927       CDIH=    57.6242809      HBDA=     5.8592029 |
|       IMPR=   130.7504624        VDW=     0.0000000   eefxpot= -1449.4450327 |
|      hbond=     2.2614406        noe=    69.4781783       tDB=   713.4653377 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     62 ---- time=   0.40177 ---- delta_t= 0.0063122 --*
| E(kin)+E(poten)=       321.686 E(kin)=       699.357 temperature=   1018.618 |
|   E(poten)=  -377.6715836       grad=    11.9020107      ANGL=    60.2426719 |
|       BOND=     0.8732599       CDIH=    42.4439041      HBDA=     0.5159232 |
|       IMPR=   158.8182180        VDW=     0.0000000   eefxpot= -1463.8078480 |
|      hbond=     5.8973819        noe=    99.7522833       tDB=   717.5926222 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 1000.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0063122 --*
| E(kin)+E(poten)=       330.062 E(kin)=       699.357 temperature=   1018.618 |
|   E(poten)=  -369.2957515       grad=    11.9721360      ANGL=    60.4415593 |
|       BOND=     0.8732599       CDIH=    42.4439041      HBDA=     0.5159232 |
|       IMPR=   160.1391129        VDW=     0.0000000   eefxpot= -1475.9823728 |
|      hbond=     5.8973819        noe=   100.7287317       tDB=   735.6467482 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     67 ---- time=   0.40493 ---- delta_t= 0.0061067 --*
| E(kin)+E(poten)=       337.234 E(kin)=       686.086 temperature=    999.289 |
|   E(poten)=  -348.8517255       grad=    13.1566014      ANGL=    69.7973565 |
|       BOND=     2.6953693       CDIH=    59.8203692      HBDA=     3.5602939 |
|       IMPR=   135.7147318        VDW=     0.0000000   eefxpot= -1451.9185824 |
|      hbond=     0.6121369        noe=    92.2658764       tDB=   738.6007230 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 987.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061067 --*
| E(kin)+E(poten)=       346.004 E(kin)=       686.086 temperature=    999.289 |
|   E(poten)=  -340.0824502       grad=    13.2207067      ANGL=    70.0277881 |
|       BOND=     2.6953693       CDIH=    59.8203692      HBDA=     3.5602939 |
|       IMPR=   136.8434860        VDW=     0.0000000   eefxpot= -1463.9943476 |
|      hbond=     0.6121369        noe=    93.1690321       tDB=   757.1834221 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     69 ---- time=   0.40103 ---- delta_t=  0.006585 --*
| E(kin)+E(poten)=       334.553 E(kin)=       680.321 temperature=    990.892 |
|   E(poten)=  -345.7677162       grad=    12.1632497      ANGL=    61.6805675 |
|       BOND=     0.8573272       CDIH=    36.5722762      HBDA=     1.4957720 |
|       IMPR=   135.4342854        VDW=     0.0000000   eefxpot= -1449.2973734 |
|      hbond=     0.3970101        noe=   104.5554485       tDB=   762.5369704 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 975.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.006585 --*
| E(kin)+E(poten)=       344.038 E(kin)=       680.321 temperature=    990.892 |
|   E(poten)=  -336.2832331       grad=    12.2303932      ANGL=    61.8841997 |
|       BOND=     0.8573272       CDIH=    36.5722762      HBDA=     1.4957720 |
|       IMPR=   136.5607186        VDW=     0.0000000   eefxpot= -1461.3514609 |
|      hbond=     0.3970101        noe=   105.5789422       tDB=   781.7219817 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     68 ---- time=   0.40398 ---- delta_t= 0.0058909 --*
| E(kin)+E(poten)=       294.341 E(kin)=       688.449 temperature=   1002.731 |
|   E(poten)=  -394.1082315       grad=    12.3924599      ANGL=    58.5811846 |
|       BOND=     4.1025386       CDIH=    51.3062277      HBDA=     1.6818536 |
|       IMPR=   132.5610352        VDW=     0.0000000   eefxpot= -1508.4346147 |
|      hbond=     1.3218951        noe=    91.1280067       tDB=   773.6436417 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 962.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058909 --*
| E(kin)+E(poten)=       303.448 E(kin)=       688.449 temperature=   1002.731 |
|   E(poten)=  -385.0014462       grad=    12.4531895      ANGL=    58.7745879 |
|       BOND=     4.1025386       CDIH=    51.3062277      HBDA=     1.6818536 |
|       IMPR=   133.6635319        VDW=     0.0000000   eefxpot= -1520.9801125 |
|      hbond=     1.3218951        noe=    92.0200730       tDB=   793.1079586 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     70 ---- time=   0.40029 ---- delta_t= 0.0051615 --*
| E(kin)+E(poten)=       285.833 E(kin)=       665.792 temperature=    969.730 |
|   E(poten)=  -379.9586626       grad=    13.3185927      ANGL=    66.6366713 |
|       BOND=     5.7482435       CDIH=    62.3897634      HBDA=     4.2336778 |
|       IMPR=   133.7275649        VDW=     0.0000000   eefxpot= -1559.7483895 |
|      hbond=     2.2375349        noe=   110.9636604       tDB=   793.8526108 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 950.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051615 --*
| E(kin)+E(poten)=       295.252 E(kin)=       665.792 temperature=    969.730 |
|   E(poten)=  -370.5400662       grad=    13.3826931      ANGL=    66.8566708 |
|       BOND=     5.7482435       CDIH=    62.3897634      HBDA=     4.2336778 |
|       IMPR=   134.8397986        VDW=     0.0000000   eefxpot= -1572.7210686 |
|      hbond=     2.2375349        noe=   112.0498152       tDB=   813.8254983 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     72 ---- time=   0.40283 ---- delta_t= 0.0056417 --*
| E(kin)+E(poten)=       308.952 E(kin)=       661.571 temperature=    963.583 |
|   E(poten)=  -352.6194888       grad=    12.0160965      ANGL=    59.8564908 |
|       BOND=     0.3200563       CDIH=    44.3807561      HBDA=     3.5101792 |
|       IMPR=   145.3079787        VDW=     0.0000000   eefxpot= -1533.2631392 |
|      hbond=     2.0782378        noe=   108.6353019       tDB=   816.5546496 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 937.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056417 --*
| E(kin)+E(poten)=       319.213 E(kin)=       661.571 temperature=    963.583 |
|   E(poten)=  -342.3582693       grad=    12.0843528      ANGL=    60.0541047 |
|       BOND=     0.3200563       CDIH=    44.3807561      HBDA=     3.5101792 |
|       IMPR=   146.5165104        VDW=     0.0000000   eefxpot= -1546.0153444 |
|      hbond=     2.0782378        noe=   109.6987078       tDB=   837.0985230 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=    0.4015 ---- delta_t= 0.0060098 --*
| E(kin)+E(poten)=       308.267 E(kin)=       641.511 temperature=    934.365 |
|   E(poten)=  -333.2438866       grad=    13.4559415      ANGL=    70.2606611 |
|       BOND=     4.4433618       CDIH=    46.9467999      HBDA=     0.5151627 |
|       IMPR=   156.8743591        VDW=     0.0000000   eefxpot= -1537.9996335 |
|      hbond=     8.3335308        noe=    82.9021211       tDB=   834.4797504 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 925.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060098 --*
| E(kin)+E(poten)=       318.819 E(kin)=       641.511 temperature=    934.365 |
|   E(poten)=  -322.6925051       grad=    13.5259338      ANGL=    70.4926203 |
|       BOND=     4.4433618       CDIH=    46.9467999      HBDA=     0.5151627 |
|       IMPR=   158.1790958        VDW=     0.0000000   eefxpot= -1550.7913007 |
|      hbond=     8.3335308        noe=    83.7136419       tDB=   855.4745824 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=    0.4006 ---- delta_t= 0.0053711 --*
| E(kin)+E(poten)=       266.674 E(kin)=       632.425 temperature=    921.131 |
|   E(poten)=  -365.7513641       grad=    13.1988726      ANGL=    69.7944901 |
|       BOND=     3.7465929       CDIH=    49.4545117      HBDA=     2.7579873 |
|       IMPR=   149.0620335        VDW=     0.0000000   eefxpot= -1565.9946686 |
|      hbond=     0.7106540        noe=    75.5856418       tDB=   849.1313933 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 912.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053711 --*
| E(kin)+E(poten)=       277.223 E(kin)=       632.425 temperature=    921.131 |
|   E(poten)=  -355.2020468       grad=    13.2684572      ANGL=    70.0249130 |
|       BOND=     3.7465929       CDIH=    49.4545117      HBDA=     2.7579873 |
|       IMPR=   150.3017977        VDW=     0.0000000   eefxpot= -1579.0192074 |
|      hbond=     0.7106540        noe=    76.3255334       tDB=   870.4951706 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     75 ---- time=    0.4031 ---- delta_t= 0.0059787 --*
| E(kin)+E(poten)=       222.827 E(kin)=       629.719 temperature=    917.189 |
|   E(poten)=  -406.8916434       grad=    11.9571396      ANGL=    65.8030052 |
|       BOND=     0.8734948       CDIH=    45.4443592      HBDA=     0.7240015 |
|       IMPR=   126.9441963        VDW=     0.0000000   eefxpot= -1623.5003096 |
|      hbond=     2.3340479        noe=   103.8746785       tDB=   870.6108828 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 900.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059787 --*
| E(kin)+E(poten)=       233.518 E(kin)=       629.719 temperature=    917.189 |
|   E(poten)=  -396.2008098       grad=    12.0213746      ANGL=    66.0202508 |
|       BOND=     0.8734948       CDIH=    45.4443592      HBDA=     0.7240015 |
|       IMPR=   128.0000037        VDW=     0.0000000   eefxpot= -1637.0031220 |
|      hbond=     2.3340479        noe=   104.8915162       tDB=   892.5146382 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40315 ---- delta_t= 0.0058387 --*
| E(kin)+E(poten)=       190.129 E(kin)=       618.989 temperature=    901.561 |
|   E(poten)=  -428.8602060       grad=    12.8306329      ANGL=    68.5565419 |
|       BOND=     3.8308873       CDIH=    34.1536117      HBDA=     2.4074030 |
|       IMPR=   147.8094094        VDW=     0.0000000   eefxpot= -1650.0212061 |
|      hbond=     0.0519467        noe=    78.3171712       tDB=   886.0340290 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 887.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058387 --*
| E(kin)+E(poten)=       200.920 E(kin)=       618.989 temperature=    901.561 |
|   E(poten)=  -418.0691864       grad=    12.9037122      ANGL=    68.7828759 |
|       BOND=     3.8308873       CDIH=    34.1536117      HBDA=     2.4074030 |
|       IMPR=   149.0387497        VDW=     0.0000000   eefxpot= -1663.7445389 |
|      hbond=     0.0519467        noe=    79.0837749       tDB=   908.3261033 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40138 ---- delta_t=   0.00532 --*
| E(kin)+E(poten)=       206.551 E(kin)=       605.958 temperature=    882.581 |
|   E(poten)=  -399.4064319       grad=    13.3503537      ANGL=    67.1826406 |
|       BOND=     1.3224640       CDIH=    54.7714724      HBDA=     0.1727659 |
|       IMPR=   150.3589512        VDW=     0.0000000   eefxpot= -1668.5370043 |
|      hbond=     0.0282208        noe=    87.8663613       tDB=   907.4276962 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 875.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=   0.00532 --*
| E(kin)+E(poten)=       217.837 E(kin)=       605.958 temperature=    882.581 |
|   E(poten)=  -388.1209952       grad=    13.4193619      ANGL=    67.4044427 |
|       BOND=     1.3224640       CDIH=    54.7714724      HBDA=     0.1727659 |
|       IMPR=   151.6094861        VDW=     0.0000000   eefxpot= -1682.4142208 |
|      hbond=     0.0282208        noe=    88.7264741       tDB=   930.2578995 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40467 ---- delta_t= 0.0055174 --*
| E(kin)+E(poten)=       198.518 E(kin)=       606.445 temperature=    883.291 |
|   E(poten)=  -407.9269366       grad=    12.7983578      ANGL=    73.7158585 |
|       BOND=     2.9030197       CDIH=    40.6059241      HBDA=     0.6244629 |
|       IMPR=   124.7644893        VDW=     0.0000000   eefxpot= -1656.4348098 |
|      hbond=     0.0843979        noe=    71.4096911       tDB=   934.4000297 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 862.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055174 --*
| E(kin)+E(poten)=       210.230 E(kin)=       606.445 temperature=    883.291 |
|   E(poten)=  -396.2148484       grad=    12.8658184      ANGL=    73.9592314 |
|       BOND=     2.9030197       CDIH=    40.6059241      HBDA=     0.6244629 |
|       IMPR=   125.8021858        VDW=     0.0000000   eefxpot= -1670.2117797 |
|      hbond=     0.0843979        noe=    72.1087216       tDB=   957.9089879 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40265 ---- delta_t= 0.0053237 --*
| E(kin)+E(poten)=       194.772 E(kin)=       585.396 temperature=    852.633 |
|   E(poten)=  -390.6238834       grad=    12.7506165      ANGL=    69.1704442 |
|       BOND=     2.3142799       CDIH=    33.8009276      HBDA=     2.9340105 |
|       IMPR=   117.6567734        VDW=     0.0000000   eefxpot= -1666.2585642 |
|      hbond=     1.3139651        noe=    82.0246694       tDB=   966.4196106 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 850.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053237 --*
| E(kin)+E(poten)=       207.238 E(kin)=       585.396 temperature=    852.633 |
|   E(poten)=  -378.1576343       grad=    12.8181319      ANGL=    69.3988009 |
|       BOND=     2.3142799       CDIH=    33.8009276      HBDA=     2.9340105 |
|       IMPR=   118.6353150        VDW=     0.0000000   eefxpot= -1680.1166976 |
|      hbond=     1.3139651        noe=    82.8275457       tDB=   990.7342186 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     85 ---- time=   0.40324 ---- delta_t= 0.0052163 --*
| E(kin)+E(poten)=       180.299 E(kin)=       584.316 temperature=    851.060 |
|   E(poten)=  -404.0172348       grad=    12.4147417      ANGL=    71.4119196 |
|       BOND=     0.6645665       CDIH=    34.7088779      HBDA=     2.7440775 |
|       IMPR=   123.0185272        VDW=     0.0000000   eefxpot= -1709.4951635 |
|      hbond=     0.8108078        noe=    94.5462757       tDB=   977.5728766 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 837.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052163 --*
| E(kin)+E(poten)=       192.860 E(kin)=       584.316 temperature=    851.060 |
|   E(poten)=  -391.4557163       grad=    12.4842316      ANGL=    71.6476815 |
|       BOND=     0.6645665       CDIH=    34.7088779      HBDA=     2.7440775 |
|       IMPR=   124.0416808        VDW=     0.0000000   eefxpot= -1723.7131531 |
|      hbond=     0.8108078        noe=    95.4717971       tDB=  1002.1679476 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     83 ---- time=   0.40096 ---- delta_t= 0.0047483 --*
| E(kin)+E(poten)=       178.237 E(kin)=       578.838 temperature=    843.082 |
|   E(poten)=  -400.6013580       grad=    11.6071085      ANGL=    66.2917219 |
|       BOND=     1.6078988       CDIH=    27.4499793      HBDA=     2.1901179 |
|       IMPR=   104.3157928        VDW=     0.0000000   eefxpot= -1695.1937129 |
|      hbond=     2.4186359        noe=    87.7558563       tDB=  1002.5623520 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 825.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0047483 --*
| E(kin)+E(poten)=       191.307 E(kin)=       578.838 temperature=    843.082 |
|   E(poten)=  -387.5314711       grad=    11.6726166      ANGL=    66.5105824 |
|       BOND=     1.6078988       CDIH=    27.4499793      HBDA=     2.1901179 |
|       IMPR=   105.1834046        VDW=     0.0000000   eefxpot= -1709.2929209 |
|      hbond=     2.4186359        noe=    88.6148979       tDB=  1027.7859330 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40496 ---- delta_t= 0.0051336 --*
| E(kin)+E(poten)=       161.242 E(kin)=       571.283 temperature=    832.077 |
|   E(poten)=  -410.0406707       grad=    12.2123386      ANGL=    65.5443195 |
|       BOND=     2.7667394       CDIH=    27.2655439      HBDA=     4.3203612 |
|       IMPR=   116.0052643        VDW=     0.0000000   eefxpot= -1737.3222976 |
|      hbond=     2.3488170        noe=    84.2901010       tDB=  1024.7404805 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 812.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051336 --*
| E(kin)+E(poten)=       174.581 E(kin)=       571.283 temperature=    832.077 |
|   E(poten)=  -396.7018230       grad=    12.2804730      ANGL=    65.7607127 |
|       BOND=     2.7667394       CDIH=    27.2655439      HBDA=     4.3203612 |
|       IMPR=   116.9700841        VDW=     0.0000000   eefxpot= -1751.7716677 |
|      hbond=     2.3488170        noe=    85.1151839       tDB=  1050.5224024 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     83 ---- time=   0.40345 ---- delta_t= 0.0049715 --*
| E(kin)+E(poten)=       145.687 E(kin)=       547.490 temperature=    797.423 |
|   E(poten)=  -401.8032920       grad=    13.2136765      ANGL=    75.7365748 |
|       BOND=     2.6697125       CDIH=    35.6101527      HBDA=     0.6195711 |
|       IMPR=   119.6512705        VDW=     0.0000000   eefxpot= -1756.4780573 |
|      hbond=     0.5956597        noe=    84.0108864       tDB=  1035.7809376 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 800.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049715 --*
| E(kin)+E(poten)=       159.205 E(kin)=       547.490 temperature=    797.423 |
|   E(poten)=  -388.2852457       grad=    13.2851938      ANGL=    75.9866150 |
|       BOND=     2.6697125       CDIH=    35.6101527      HBDA=     0.6195711 |
|       IMPR=   120.6464320        VDW=     0.0000000   eefxpot= -1771.0870073 |
|      hbond=     0.5956597        noe=    84.8332309       tDB=  1061.8403877 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40263 ---- delta_t= 0.0053641 --*
| E(kin)+E(poten)=       115.303 E(kin)=       559.400 temperature=    814.769 |
|   E(poten)=  -444.0965966       grad=    11.1322872      ANGL=    56.1365658 |
|       BOND=     1.3358596       CDIH=    30.4922968      HBDA=     0.5290487 |
|       IMPR=   103.0487918        VDW=     0.0000000   eefxpot= -1762.4758330 |
|      hbond=     3.1539834        noe=    76.0348674       tDB=  1047.6478227 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 787.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053641 --*
| E(kin)+E(poten)=       128.790 E(kin)=       559.400 temperature=    814.769 |
|   E(poten)=  -430.6100292       grad=    11.1971179      ANGL=    56.3218938 |
|       BOND=     1.3358596       CDIH=    30.4922968      HBDA=     0.5290487 |
|       IMPR=   103.9058414        VDW=     0.0000000   eefxpot= -1777.1342200 |
|      hbond=     3.1539834        noe=    76.7791563       tDB=  1074.0061107 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     86 ---- time=   0.40099 ---- delta_t= 0.0048107 --*
| E(kin)+E(poten)=       155.708 E(kin)=       543.596 temperature=    791.750 |
|   E(poten)=  -387.8877200       grad=    11.5566456      ANGL=    57.8124143 |
|       BOND=     0.9566629       CDIH=    37.1360870      HBDA=     2.1591135 |
|       IMPR=   140.9447141        VDW=     0.0000000   eefxpot= -1784.7999454 |
|      hbond=     0.3829091        noe=    73.3554611       tDB=  1084.1648633 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 775.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0048107 --*
| E(kin)+E(poten)=       170.221 E(kin)=       543.596 temperature=    791.750 |
|   E(poten)=  -373.3742083       grad=    11.6287867      ANGL=    58.0032831 |
|       BOND=     0.9566629       CDIH=    37.1360870      HBDA=     2.1591135 |
|       IMPR=   142.1169668        VDW=     0.0000000   eefxpot= -1799.6443233 |
|      hbond=     0.3829091        noe=    74.0735600       tDB=  1111.4415326 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=   0.40273 ---- delta_t= 0.0050057 --*
| E(kin)+E(poten)=       155.330 E(kin)=       525.048 temperature=    764.736 |
|   E(poten)=  -369.7180088       grad=    13.4550597      ANGL=    72.2629763 |
|       BOND=     1.7588599       CDIH=    29.1393462      HBDA=     1.9743267 |
|       IMPR=   147.0382071        VDW=     0.0000000   eefxpot= -1783.7875532 |
|      hbond=     4.1179611        noe=    47.3417978       tDB=  1110.4360693 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 762.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050057 --*
| E(kin)+E(poten)=       170.357 E(kin)=       525.048 temperature=    764.736 |
|   E(poten)=  -354.6910118       grad=    13.5338200      ANGL=    72.5015438 |
|       BOND=     1.7588599       CDIH=    29.1393462      HBDA=     1.9743267 |
|       IMPR=   148.2611312        VDW=     0.0000000   eefxpot= -1798.6234027 |
|      hbond=     4.1179611        noe=    47.8051931       tDB=  1138.3740290 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=    0.4013 ---- delta_t= 0.0053726 --*
| E(kin)+E(poten)=       132.297 E(kin)=       523.922 temperature=    763.096 |
|   E(poten)=  -391.6245530       grad=    12.1485252      ANGL=    55.8835307 |
|       BOND=     2.7629675       CDIH=    46.4685195      HBDA=     0.7562447 |
|       IMPR=   113.9168073        VDW=     0.0000000   eefxpot= -1818.1249701 |
|      hbond=     0.2841936        noe=    65.3612928       tDB=  1141.0668609 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 750.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053726 --*
| E(kin)+E(poten)=       147.656 E(kin)=       523.922 temperature=    763.096 |
|   E(poten)=  -376.2658378       grad=    12.2138410      ANGL=    56.0680273 |
|       BOND=     2.7629675       CDIH=    46.4685195      HBDA=     0.7562447 |
|       IMPR=   114.8642621        VDW=     0.0000000   eefxpot= -1833.2464547 |
|      hbond=     0.2841936        noe=    66.0010985       tDB=  1169.7753036 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40497 ---- delta_t= 0.0065982 --*
| E(kin)+E(poten)=       161.919 E(kin)=       514.242 temperature=    748.997 |
|   E(poten)=  -352.3233961       grad=    12.3044218      ANGL=    66.4775257 |
|       BOND=     3.0534093       CDIH=    33.0541546      HBDA=     1.4093955 |
|       IMPR=   126.2540050        VDW=     0.0000000   eefxpot= -1829.6927293 |
|      hbond=     1.7609829        noe=    83.8558181       tDB=  1161.5040420 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 737.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0065982 --*
| E(kin)+E(poten)=       178.014 E(kin)=       514.242 temperature=    748.997 |
|   E(poten)=  -336.2283457       grad=    12.3764823      ANGL=    66.6969999 |
|       BOND=     3.0534093       CDIH=    33.0541546      HBDA=     1.4093955 |
|       IMPR=   127.3040828        VDW=     0.0000000   eefxpot= -1844.9106199 |
|      hbond=     1.7609829        noe=    84.6766722       tDB=  1190.7265770 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=   0.40046 ---- delta_t=  0.004685 --*
| E(kin)+E(poten)=       160.546 E(kin)=       510.392 temperature=    743.389 |
|   E(poten)=  -349.8464578       grad=    12.0069722      ANGL=    58.8414656 |
|       BOND=     0.8706791       CDIH=    30.6168985      HBDA=     0.7423417 |
|       IMPR=   132.6176049        VDW=     0.0000000   eefxpot= -1839.1143098 |
|      hbond=     0.5466065        noe=    63.3102074       tDB=  1201.7220483 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 725.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004685 --*
| E(kin)+E(poten)=       177.401 E(kin)=       510.392 temperature=    743.389 |
|   E(poten)=  -332.9908143       grad=    12.0786702      ANGL=    59.0357293 |
|       BOND=     0.8706791       CDIH=    30.6168985      HBDA=     0.7423417 |
|       IMPR=   133.7205913        VDW=     0.0000000   eefxpot= -1854.4103026 |
|      hbond=     0.5466065        noe=    63.9299288       tDB=  1231.9567132 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     89 ---- time=   0.40453 ---- delta_t= 0.0046929 --*
| E(kin)+E(poten)=       148.836 E(kin)=       499.692 temperature=    727.805 |
|   E(poten)=  -350.8562127       grad=    12.0548418      ANGL=    58.4211830 |
|       BOND=     1.1620167       CDIH=    39.5454193      HBDA=     0.9981986 |
|       IMPR=   124.4657824        VDW=     0.0000000   eefxpot= -1879.1478763 |
|      hbond=     1.4424967        noe=    69.0927353       tDB=  1233.1638316 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 712.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0046929 --*
| E(kin)+E(poten)=       166.137 E(kin)=       499.692 temperature=    727.805 |
|   E(poten)=  -333.5552567       grad=    12.1257945      ANGL=    58.6140568 |
|       BOND=     1.1620167       CDIH=    39.5454193      HBDA=     0.9981986 |
|       IMPR=   125.5009812        VDW=     0.0000000   eefxpot= -1894.7770028 |
|      hbond=     1.4424967        noe=    69.7691005       tDB=  1264.1894764 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=   0.40255 ---- delta_t= 0.0053298 --*
| E(kin)+E(poten)=       169.839 E(kin)=       493.494 temperature=    718.777 |
|   E(poten)=  -323.6545419       grad=    11.6996830      ANGL=    52.4747459 |
|       BOND=     3.1578954       CDIH=    39.9049974      HBDA=     0.5911556 |
|       IMPR=   117.8352946        VDW=     0.0000000   eefxpot= -1885.6687633 |
|      hbond=     0.4755089        noe=    85.6452871       tDB=  1261.9293365 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 700.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053298 --*
| E(kin)+E(poten)=       187.897 E(kin)=       493.494 temperature=    718.777 |
|   E(poten)=  -305.5967248       grad=    11.7681116      ANGL=    52.6479903 |
|       BOND=     3.1578954       CDIH=    39.9049974      HBDA=     0.5911556 |
|       IMPR=   118.8153277        VDW=     0.0000000   eefxpot= -1901.3518218 |
|      hbond=     0.4755089        noe=    86.4836593       tDB=  1293.6785624 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     88 ---- time=    0.4016 ---- delta_t= 0.0052025 --*
| E(kin)+E(poten)=       135.559 E(kin)=       487.449 temperature=    709.972 |
|   E(poten)=  -351.8892641       grad=    11.3779395      ANGL=    55.8905273 |
|       BOND=     0.6288816       CDIH=    44.3537404      HBDA=     0.6061133 |
|       IMPR=   100.2832401        VDW=     0.0000000   eefxpot= -1911.3068040 |
|      hbond=     0.1766473        noe=    75.0261704       tDB=  1282.4522195 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 687.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052025 --*
| E(kin)+E(poten)=       153.681 E(kin)=       487.449 temperature=    709.972 |
|   E(poten)=  -333.7673368       grad=    11.4437158      ANGL=    56.0750426 |
|       BOND=     0.6288816       CDIH=    44.3537404      HBDA=     0.6061133 |
|       IMPR=   101.1173148        VDW=     0.0000000   eefxpot= -1927.2035058 |
|      hbond=     0.1766473        noe=    75.7605835       tDB=  1314.7178455 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40085 ---- delta_t= 0.0047137 --*
| E(kin)+E(poten)=       143.610 E(kin)=       478.494 temperature=    696.929 |
|   E(poten)=  -334.8841110       grad=    12.3390128      ANGL=    60.9650882 |
|       BOND=     0.7104713       CDIH=    47.4133114      HBDA=     0.9586741 |
|       IMPR=   120.3713534        VDW=     0.0000000   eefxpot= -1946.5966693 |
|      hbond=     0.2059729        noe=    53.5908257       tDB=  1327.4968613 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 675.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0047137 --*
| E(kin)+E(poten)=       162.546 E(kin)=       478.494 temperature=    696.929 |
|   E(poten)=  -315.9480489       grad=    12.4084949      ANGL=    61.1663622 |
|       BOND=     0.7104713       CDIH=    47.4133114      HBDA=     0.9586741 |
|       IMPR=   121.3724807        VDW=     0.0000000   eefxpot= -1962.7864936 |
|      hbond=     0.2059729        noe=    54.1153872       tDB=  1360.8957850 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40098 ---- delta_t= 0.0045052 --*
| E(kin)+E(poten)=       141.968 E(kin)=       462.546 temperature=    673.701 |
|   E(poten)=  -320.5780554       grad=    11.8830046      ANGL=    60.2699768 |
|       BOND=     0.5621932       CDIH=    29.7131270      HBDA=     0.1084793 |
|       IMPR=   122.2533950        VDW=     0.0000000   eefxpot= -1947.3962879 |
|      hbond=     0.0000000        noe=    68.7433572       tDB=  1345.1677040 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 662.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0045052 --*
| E(kin)+E(poten)=       161.503 E(kin)=       462.546 temperature=    673.701 |
|   E(poten)=  -301.0426743       grad=    11.9576253      ANGL=    60.4689593 |
|       BOND=     0.5621932       CDIH=    29.7131270      HBDA=     0.1084793 |
|       IMPR=   123.2701949        VDW=     0.0000000   eefxpot= -1963.5930776 |
|      hbond=     0.0000000        noe=    69.4162920       tDB=  1379.0111575 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     86 ---- time=   0.40377 ---- delta_t= 0.0052593 --*
| E(kin)+E(poten)=       146.520 E(kin)=       459.866 temperature=    669.798 |
|   E(poten)=  -313.3458071       grad=    11.5703202      ANGL=    56.0059204 |
|       BOND=     1.7298119       CDIH=    38.2210807      HBDA=     0.9993874 |
|       IMPR=    98.6933004        VDW=     0.0000000   eefxpot= -1958.8648656 |
|      hbond=     0.0992804        noe=    80.0594898       tDB=  1369.7107875 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 650.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052593 --*
| E(kin)+E(poten)=       166.479 E(kin)=       459.866 temperature=    669.798 |
|   E(poten)=  -293.3873001       grad=    11.6388358      ANGL=    56.1908195 |
|       BOND=     1.7298119       CDIH=    38.2210807      HBDA=     0.9993874 |
|       IMPR=    99.5141374        VDW=     0.0000000   eefxpot= -1975.1568394 |
|      hbond=     0.0992804        noe=    80.8431893       tDB=  1404.1718327 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40085 ---- delta_t= 0.0050715 --*
| E(kin)+E(poten)=       160.279 E(kin)=       441.165 temperature=    642.559 |
|   E(poten)=  -280.8854028       grad=    12.0350629      ANGL=    52.0260477 |
|       BOND=     3.2078300       CDIH=    36.5766955      HBDA=     0.2903798 |
|       IMPR=   117.2363447        VDW=     0.0000000   eefxpot= -1952.3094401 |
|      hbond=     0.0506440        noe=    69.8004900       tDB=  1392.2356057 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 637.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050715 --*
| E(kin)+E(poten)=       180.900 E(kin)=       441.165 temperature=    642.559 |
|   E(poten)=  -260.2649478       grad=    12.1079679      ANGL=    52.1978068 |
|       BOND=     3.2078300       CDIH=    36.5766955      HBDA=     0.2903798 |
|       IMPR=   118.2113979        VDW=     0.0000000   eefxpot= -1968.5467728 |
|      hbond=     0.0506440        noe=    70.4837297       tDB=  1427.2633413 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40302 ---- delta_t= 0.0049984 --*
| E(kin)+E(poten)=       141.994 E(kin)=       439.423 temperature=    640.022 |
|   E(poten)=  -297.4287381       grad=    11.4982906      ANGL=    59.0213555 |
|       BOND=     1.0829931       CDIH=    37.7679627      HBDA=     1.0585761 |
|       IMPR=    94.6905802        VDW=     0.0000000   eefxpot= -1989.0753190 |
|      hbond=     0.0820011        noe=    74.2960550       tDB=  1423.6470572 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 625.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049984 --*
| E(kin)+E(poten)=       162.978 E(kin)=       439.423 temperature=    640.022 |
|   E(poten)=  -276.4445896       grad=    11.5668538      ANGL=    59.2162129 |
|       BOND=     1.0829931       CDIH=    37.7679627      HBDA=     1.0585761 |
|       IMPR=    95.4781324        VDW=     0.0000000   eefxpot= -2005.6186813 |
|      hbond=     0.0820011        noe=    75.0233148       tDB=  1459.4648987 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=    0.4043 ---- delta_t= 0.0047698 --*
| E(kin)+E(poten)=       157.261 E(kin)=       422.270 temperature=    615.039 |
|   E(poten)=  -265.0088176       grad=    12.7777791      ANGL=    65.6653550 |
|       BOND=     1.0740698       CDIH=    55.0156532      HBDA=     0.4384019 |
|       IMPR=   115.1544301        VDW=     0.0000000   eefxpot= -2038.4359925 |
|      hbond=     0.2503992        noe=    59.0262717       tDB=  1476.8025940 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 612.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0047698 --*
| E(kin)+E(poten)=       179.215 E(kin)=       422.270 temperature=    615.039 |
|   E(poten)=  -243.0548614       grad=    12.8493976      ANGL=    65.8821416 |
|       BOND=     1.0740698       CDIH=    55.0156532      HBDA=     0.4384019 |
|       IMPR=   116.1121827        VDW=     0.0000000   eefxpot= -2055.3898978 |
|      hbond=     0.2503992        noe=    59.6040810       tDB=  1513.9581071 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     83 ---- time=     0.404 ---- delta_t= 0.0061891 --*
| E(kin)+E(poten)=       158.921 E(kin)=       413.631 temperature=    602.456 |
|   E(poten)=  -254.7098494       grad=    11.9658005      ANGL=    59.2887355 |
|       BOND=     3.0400755       CDIH=    35.7327782      HBDA=     2.3103689 |
|       IMPR=   102.0402994        VDW=     0.0000000   eefxpot= -2025.9450055 |
|      hbond=     0.5625934        noe=    61.2051163       tDB=  1507.0551888 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 600.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0061891 --*
| E(kin)+E(poten)=       181.631 E(kin)=       413.631 temperature=    602.456 |
|   E(poten)=  -231.9996711       grad=    12.0352732      ANGL=    59.4844771 |
|       BOND=     3.0400755       CDIH=    35.7327782      HBDA=     2.3103689 |
|       IMPR=   102.8889679        VDW=     0.0000000   eefxpot= -2042.7947771 |
|      hbond=     0.5625934        noe=    61.8042509       tDB=  1544.9715941 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40032 ---- delta_t= 0.0055046 --*
| E(kin)+E(poten)=       187.720 E(kin)=       415.179 temperature=    604.711 |
|   E(poten)=  -227.4590982       grad=    12.2662214      ANGL=    57.5055808 |
|       BOND=     3.2850146       CDIH=    35.5099629      HBDA=     2.6216243 |
|       IMPR=   114.6961723        VDW=     0.0000000   eefxpot= -2052.4320306 |
|      hbond=     0.6758550        noe=    61.4486588       tDB=  1549.2300638 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 587.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055046 --*
| E(kin)+E(poten)=       211.373 E(kin)=       415.179 temperature=    604.711 |
|   E(poten)=  -203.8066780       grad=    12.3405402      ANGL=    57.6954329 |
|       BOND=     3.2850146       CDIH=    35.5099629      HBDA=     2.6216243 |
|       IMPR=   115.6501219        VDW=     0.0000000   eefxpot= -2069.5024940 |
|      hbond=     0.6758550        noe=    62.0501495       tDB=  1588.2076549 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=   0.40059 ---- delta_t= 0.0053254 --*
| E(kin)+E(poten)=       175.347 E(kin)=       402.675 temperature=    586.499 |
|   E(poten)=  -227.3277841       grad=    12.1494256      ANGL=    63.3062226 |
|       BOND=     2.6147252       CDIH=    40.4488739      HBDA=     0.9520671 |
|       IMPR=   106.8947701        VDW=     0.0000000   eefxpot= -2097.8830840 |
|      hbond=     0.2688221        noe=    65.4342048       tDB=  1590.6356140 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 575.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053254 --*
| E(kin)+E(poten)=       199.657 E(kin)=       402.675 temperature=    586.499 |
|   E(poten)=  -203.0178251       grad=    12.2185498      ANGL=    63.5152278 |
|       BOND=     2.6147252       CDIH=    40.4488739      HBDA=     0.9520671 |
|       IMPR=   107.7838094        VDW=     0.0000000   eefxpot= -2115.3310878 |
|      hbond=     0.2688221        noe=    66.0747205       tDB=  1630.6550167 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     71 ---- time=   0.40246 ---- delta_t=  0.005587 --*
| E(kin)+E(poten)=       166.028 E(kin)=       394.944 temperature=    575.239 |
|   E(poten)=  -228.9160385       grad=    12.0148625      ANGL=    59.0179519 |
|       BOND=     2.2229229       CDIH=    41.3427603      HBDA=     1.5518502 |
|       IMPR=    93.7774967        VDW=     0.0000000   eefxpot= -2101.9280221 |
|      hbond=     0.2980107        noe=    58.2669641       tDB=  1616.5340268 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 562.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005587 --*
| E(kin)+E(poten)=       190.762 E(kin)=       394.944 temperature=    575.239 |
|   E(poten)=  -204.1820334       grad=    12.0805826      ANGL=    59.2127927 |
|       BOND=     2.2229229       CDIH=    41.3427603      HBDA=     1.5518502 |
|       IMPR=    94.5574604        VDW=     0.0000000   eefxpot= -2119.4101229 |
|      hbond=     0.2980107        noe=    58.8373387       tDB=  1657.2049536 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40061 ---- delta_t= 0.0057529 --*
| E(kin)+E(poten)=       185.323 E(kin)=       384.988 temperature=    560.737 |
|   E(poten)=  -199.6644467       grad=    12.1227538      ANGL=    61.6786986 |
|       BOND=     1.0640668       CDIH=    33.6678243      HBDA=     0.9520044 |
|       IMPR=   110.7102284        VDW=     0.0000000   eefxpot= -2125.8506814 |
|      hbond=     0.0581524        noe=    64.0694211       tDB=  1653.9858386 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 550.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057529 --*
| E(kin)+E(poten)=       211.007 E(kin)=       384.988 temperature=    560.737 |
|   E(poten)=  -173.9806838       grad=    12.1992730      ANGL=    61.8823287 |
|       BOND=     1.0640668       CDIH=    33.6678243      HBDA=     0.9520044 |
|       IMPR=   111.6310170        VDW=     0.0000000   eefxpot= -2143.5316044 |
|      hbond=     0.0581524        noe=    64.6965873       tDB=  1695.5989396 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     84 ---- time=   0.40021 ---- delta_t= 0.0051507 --*
| E(kin)+E(poten)=       171.185 E(kin)=       379.806 temperature=    553.190 |
|   E(poten)=  -208.6210997       grad=    11.8827543      ANGL=    60.4316522 |
|       BOND=     0.8481427       CDIH=    32.7848011      HBDA=     1.0888833 |
|       IMPR=   103.2893985        VDW=     0.0000000   eefxpot= -2143.7545906 |
|      hbond=     2.2029362        noe=    62.8585237       tDB=  1671.6291532 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 537.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051507 --*
| E(kin)+E(poten)=       197.086 E(kin)=       379.806 temperature=    553.190 |
|   E(poten)=  -182.7199333       grad=    11.9560078      ANGL=    60.6311611 |
|       BOND=     0.8481427       CDIH=    32.7848011      HBDA=     1.0888833 |
|       IMPR=   104.1484603        VDW=     0.0000000   eefxpot= -2161.5842792 |
|      hbond=     2.2029362        noe=    63.4738337       tDB=  1713.6861274 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     85 ---- time=   0.40227 ---- delta_t=  0.004732 --*
| E(kin)+E(poten)=       158.723 E(kin)=       365.268 temperature=    532.015 |
|   E(poten)=  -206.5450589       grad=    11.9933468      ANGL=    59.7448466 |
|       BOND=     0.2328535       CDIH=    33.5372694      HBDA=     0.5189082 |
|       IMPR=   101.1418072        VDW=     0.0000000   eefxpot= -2184.5408254 |
|      hbond=     0.3573879        noe=    68.9674992       tDB=  1713.4951945 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 525.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004732 --*
| E(kin)+E(poten)=       185.378 E(kin)=       365.268 temperature=    532.015 |
|   E(poten)=  -179.8901436       grad=    12.0676443      ANGL=    59.9420956 |
|       BOND=     0.2328535       CDIH=    33.5372694      HBDA=     0.5189082 |
|       IMPR=   101.9830147        VDW=     0.0000000   eefxpot= -2202.7098903 |
|      hbond=     0.3573879        noe=    69.6426108       tDB=  1756.6056066 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40042 ---- delta_t= 0.0048119 --*
| E(kin)+E(poten)=       186.777 E(kin)=       358.935 temperature=    522.791 |
|   E(poten)=  -172.1581292       grad=    12.1027370      ANGL=    58.5831889 |
|       BOND=     1.3189635       CDIH=    45.7183360      HBDA=     1.1451971 |
|       IMPR=    95.2240346        VDW=     0.0000000   eefxpot= -2206.0295877 |
|      hbond=     1.1268399        noe=    72.8744156       tDB=  1757.8804827 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 512.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0048119 --*
| E(kin)+E(poten)=       214.355 E(kin)=       358.935 temperature=    522.791 |
|   E(poten)=  -144.5798431       grad=    12.1730541      ANGL=    58.7765945 |
|       BOND=     1.3189635       CDIH=    45.7183360      HBDA=     1.1451971 |
|       IMPR=    96.0160158        VDW=     0.0000000   eefxpot= -2224.3772036 |
|      hbond=     1.1268399        noe=    73.5877423       tDB=  1802.1076713 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     84 ---- time=   0.40338 ---- delta_t= 0.0046745 --*
| E(kin)+E(poten)=       227.115 E(kin)=       349.562 temperature=    509.139 |
|   E(poten)=  -122.4468036       grad=    12.2700859      ANGL=    58.0284193 |
|       BOND=     1.1421636       CDIH=    36.1283423      HBDA=     0.7803989 |
|       IMPR=   117.3696073        VDW=     0.0000000   eefxpot= -2211.9739178 |
|      hbond=     0.3102129        noe=    60.9424098       tDB=  1814.8255602 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 500.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0046745 --*
| E(kin)+E(poten)=       256.142 E(kin)=       349.562 temperature=    509.139 |
|   E(poten)=   -93.4199235       grad=    12.3482793      ANGL=    58.2199965 |
|       BOND=     1.1421636       CDIH=    36.1283423      HBDA=     0.7803989 |
|       IMPR=   118.3457796        VDW=     0.0000000   eefxpot= -2230.3710794 |
|      hbond=     0.3102129        noe=    61.5389799       tDB=  1860.4852823 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     94 ---- time=   0.40121 ---- delta_t= 0.0056868 --*
| E(kin)+E(poten)=       219.058 E(kin)=       341.477 temperature=    497.364 |
|   E(poten)=  -122.4194765       grad=    11.6950199      ANGL=    55.5698861 |
|       BOND=     2.6369294       CDIH=    44.9459754      HBDA=     3.4474378 |
|       IMPR=    94.2657007        VDW=     0.0000000   eefxpot= -2246.3319791 |
|      hbond=     1.1118107        noe=    61.8714558       tDB=  1860.0633066 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 487.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056868 --*
| E(kin)+E(poten)=       248.746 E(kin)=       341.477 temperature=    497.364 |
|   E(poten)=   -92.7313600       grad=    11.7644922      ANGL=    55.7533476 |
|       BOND=     2.6369294       CDIH=    44.9459754      HBDA=     3.4474378 |
|       IMPR=    95.0497187        VDW=     0.0000000   eefxpot= -2265.0149647 |
|      hbond=     1.1118107        noe=    62.4771022       tDB=  1906.8612829 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40477 ---- delta_t= 0.0052562 --*
| E(kin)+E(poten)=       218.187 E(kin)=       338.695 temperature=    493.311 |
|   E(poten)=  -120.5080108       grad=    11.6967981      ANGL=    52.9273151 |
|       BOND=     1.5953303       CDIH=    41.8722539      HBDA=     0.8269220 |
|       IMPR=   100.4637038        VDW=     0.0000000   eefxpot= -2267.4355931 |
|      hbond=     1.9032174        noe=    63.9214900       tDB=  1883.4173498 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 475.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0052562 --*
| E(kin)+E(poten)=       248.350 E(kin)=       338.695 temperature=    493.311 |
|   E(poten)=   -90.3447895       grad=    11.7692752      ANGL=    53.1020512 |
|       BOND=     1.5953303       CDIH=    41.8722539      HBDA=     0.8269220 |
|       IMPR=   101.2992582        VDW=     0.0000000   eefxpot= -2286.2938050 |
|      hbond=     1.9032174        noe=    64.5471876       tDB=  1930.8027949 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40093 ---- delta_t= 0.0045571 --*
| E(kin)+E(poten)=       189.732 E(kin)=       329.932 temperature=    480.548 |
|   E(poten)=  -140.1995260       grad=    11.3549398      ANGL=    55.3510931 |
|       BOND=     3.0227756       CDIH=    29.3189879      HBDA=     0.7361497 |
|       IMPR=    90.3265768        VDW=     0.0000000   eefxpot= -2284.7243213 |
|      hbond=     0.1985796        noe=    61.2240891       tDB=  1904.3465435 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 462.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0045571 --*
| E(kin)+E(poten)=       220.175 E(kin)=       329.932 temperature=    480.548 |
|   E(poten)=  -109.7563180       grad=    11.4292894      ANGL=    55.5338345 |
|       BOND=     3.0227756       CDIH=    29.3189879      HBDA=     0.7361497 |
|       IMPR=    91.0778314        VDW=     0.0000000   eefxpot= -2303.7265878 |
|      hbond=     0.1985796        noe=    61.8233988       tDB=  1952.2587124 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     83 ---- time=   0.40212 ---- delta_t= 0.0045257 --*
| E(kin)+E(poten)=       224.844 E(kin)=       319.526 temperature=    465.392 |
|   E(poten)=   -94.6824427       grad=    11.8276233      ANGL=    52.9497600 |
|       BOND=     2.3686668       CDIH=    34.2824935      HBDA=     1.1594560 |
|       IMPR=    98.6927810        VDW=     0.0000000   eefxpot= -2313.6943690 |
|      hbond=     0.2050831        noe=    65.2566729       tDB=  1964.0970130 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 450.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0045257 --*
| E(kin)+E(poten)=       256.650 E(kin)=       319.526 temperature=    465.392 |
|   E(poten)=   -62.8760205       grad=    11.9036369      ANGL=    53.1245686 |
|       BOND=     2.3686668       CDIH=    34.2824935      HBDA=     1.1594560 |
|       IMPR=    99.5136262        VDW=     0.0000000   eefxpot= -2332.9377709 |
|      hbond=     0.2050831        noe=    65.8954741       tDB=  2013.5123823 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40548 ---- delta_t= 0.0053465 --*
| E(kin)+E(poten)=       215.469 E(kin)=       318.594 temperature=    464.035 |
|   E(poten)=  -103.1252479       grad=    10.9619412      ANGL=    50.2162041 |
|       BOND=     1.2908421       CDIH=    28.2121071      HBDA=     0.3615347 |
|       IMPR=    87.1667759        VDW=     0.0000000   eefxpot= -2335.5476024 |
|      hbond=     0.0025169        noe=    54.0427201       tDB=  2011.1296535 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 437.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053465 --*
| E(kin)+E(poten)=       248.062 E(kin)=       318.594 temperature=    464.035 |
|   E(poten)=   -70.5318704       grad=    11.0358755      ANGL=    50.3819931 |
|       BOND=     1.2908421       CDIH=    28.2121071      HBDA=     0.3615347 |
|       IMPR=    87.8917495        VDW=     0.0000000   eefxpot= -2354.9725544 |
|      hbond=     0.0025169        noe=    54.5717366       tDB=  2061.7282040 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     88 ---- time=   0.40316 ---- delta_t= 0.0060156 --*
| E(kin)+E(poten)=       228.578 E(kin)=       301.534 temperature=    439.186 |
|   E(poten)=   -72.9562037       grad=    11.4471634      ANGL=    51.5841157 |
|       BOND=     3.6017971       CDIH=    41.9618162      HBDA=     0.7073516 |
|       IMPR=    79.1822451        VDW=     0.0000000   eefxpot= -2364.6593147 |
|      hbond=     0.1175785        noe=    59.9865549       tDB=  2054.5616518 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 425.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0060156 --*
| E(kin)+E(poten)=       262.018 E(kin)=       301.534 temperature=    439.186 |
|   E(poten)=   -39.5154347       grad=    11.5179498      ANGL=    51.7544183 |
|       BOND=     3.6017971       CDIH=    41.9618162      HBDA=     0.7073516 |
|       IMPR=    79.8408007        VDW=     0.0000000   eefxpot= -2384.3260917 |
|      hbond=     0.1175785        noe=    60.5737432       tDB=  2106.2531514 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40064 ---- delta_t= 0.0051439 --*
| E(kin)+E(poten)=       238.588 E(kin)=       290.189 temperature=    422.662 |
|   E(poten)=   -51.6010564       grad=    10.9217709      ANGL=    55.4051272 |
|       BOND=     2.3325957       CDIH=    27.4814704      HBDA=     1.0692887 |
|       IMPR=    78.1207500        VDW=     0.0000000   eefxpot= -2364.8222812 |
|      hbond=     0.1469710        noe=    55.8931905       tDB=  2092.7718312 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 412.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051439 --*
| E(kin)+E(poten)=       272.952 E(kin)=       290.189 temperature=    422.662 |
|   E(poten)=   -17.2372825       grad=    10.9925229      ANGL=    55.5880461 |
|       BOND=     2.3325957       CDIH=    27.4814704      HBDA=     1.0692887 |
|       IMPR=    78.7704946        VDW=     0.0000000   eefxpot= -2384.4909411 |
|      hbond=     0.1469710        noe=    56.4403248       tDB=  2145.4244672 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40267 ---- delta_t= 0.0043128 --*
| E(kin)+E(poten)=       254.228 E(kin)=       284.954 temperature=    415.037 |
|   E(poten)=   -30.7262267       grad=    11.4909231      ANGL=    53.1547801 |
|       BOND=     1.4014904       CDIH=    30.5932126      HBDA=     0.5956931 |
|       IMPR=    96.4076855        VDW=     0.0000000   eefxpot= -2395.8278675 |
|      hbond=     0.2452300        noe=    56.3916937       tDB=  2126.3118552 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 400.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0043128 --*
| E(kin)+E(poten)=       289.328 E(kin)=       284.954 temperature=    415.037 |
|   E(poten)=     4.3737400       grad=    11.5719259      ANGL=    53.3302632 |
|       BOND=     1.4014904       CDIH=    30.5932126      HBDA=     0.5956931 |
|       IMPR=    97.2095047        VDW=     0.0000000   eefxpot= -2415.7538817 |
|      hbond=     0.2452300        noe=    56.9436955       tDB=  2179.8085321 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=   0.40254 ---- delta_t= 0.0049723 --*
| E(kin)+E(poten)=       259.297 E(kin)=       282.923 temperature=    412.079 |
|   E(poten)=   -23.6262771       grad=    11.0787894      ANGL=    51.8017863 |
|       BOND=     1.1347306       CDIH=    36.0804392      HBDA=     0.3907960 |
|       IMPR=    78.1446023        VDW=     0.0000000   eefxpot= -2417.8817496 |
|      hbond=     0.1265914        noe=    51.7459029       tDB=  2174.8306237 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 387.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049723 --*
| E(kin)+E(poten)=       295.232 E(kin)=       282.923 temperature=    412.079 |
|   E(poten)=    12.3086265       grad=    11.1522668      ANGL=    51.9728117 |
|       BOND=     1.1347306       CDIH=    36.0804392      HBDA=     0.3907960 |
|       IMPR=    78.7945374        VDW=     0.0000000   eefxpot= -2437.9914703 |
|      hbond=     0.1265914        noe=    52.2524161       tDB=  2229.5477742 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     85 ---- time=   0.40359 ---- delta_t=  0.005172 --*
| E(kin)+E(poten)=       282.515 E(kin)=       269.024 temperature=    391.835 |
|   E(poten)=    13.4912724       grad=    11.8828787      ANGL=    51.1916454 |
|       BOND=     3.1602166       CDIH=    42.2920578      HBDA=     1.0148515 |
|       IMPR=    88.5297624        VDW=     0.0000000   eefxpot= -2449.7279606 |
|      hbond=     1.2064186        noe=    55.8998580       tDB=  2219.9244227 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 375.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005172 --*
| E(kin)+E(poten)=       319.445 E(kin)=       269.024 temperature=    391.835 |
|   E(poten)=    50.4208917       grad=    11.9592207      ANGL=    51.3606522 |
|       BOND=     3.1602166       CDIH=    42.2920578      HBDA=     1.0148515 |
|       IMPR=    89.2660768        VDW=     0.0000000   eefxpot= -2470.1026903 |
|      hbond=     1.2064186        noe=    56.4470666       tDB=  2275.7762418 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     88 ---- time=   0.40475 ---- delta_t= 0.0064432 --*
| E(kin)+E(poten)=       310.678 E(kin)=       257.204 temperature=    374.619 |
|   E(poten)=    53.4745792       grad=    12.1889001      ANGL=    58.7367783 |
|       BOND=     1.8532076       CDIH=    33.6700517      HBDA=     0.0380358 |
|       IMPR=    96.4507344        VDW=     0.0000000   eefxpot= -2480.5155804 |
|      hbond=     0.0000000        noe=    76.7669217       tDB=  2266.4744301 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 362.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0064432 --*
| E(kin)+E(poten)=       348.817 E(kin)=       257.204 temperature=    374.619 |
|   E(poten)=    91.6136072       grad=    12.2716977      ANGL=    58.9306883 |
|       BOND=     1.8532076       CDIH=    33.6700517      HBDA=     0.0380358 |
|       IMPR=    97.2529160        VDW=     0.0000000   eefxpot= -2501.1460495 |
|      hbond=     0.0000000        noe=    77.5183753       tDB=  2323.4963820 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=    0.4049 ---- delta_t= 0.0051595 --*
| E(kin)+E(poten)=       311.539 E(kin)=       250.551 temperature=    364.930 |
|   E(poten)=    60.9879999       grad=    11.8948748      ANGL=    56.4628433 |
|       BOND=     0.6949091       CDIH=    34.8024333      HBDA=     0.5313010 |
|       IMPR=    93.2767813        VDW=     0.0000000   eefxpot= -2509.4917884 |
|      hbond=     0.9821520        noe=    61.4148765       tDB=  2322.3144916 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 350.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051595 --*
| E(kin)+E(poten)=       350.660 E(kin)=       250.551 temperature=    364.930 |
|   E(poten)=   100.1087364       grad=    11.9753415      ANGL=    56.6492562 |
|       BOND=     0.6949091       CDIH=    34.8024333      HBDA=     0.5313010 |
|       IMPR=    94.0525821        VDW=     0.0000000   eefxpot= -2530.3637085 |
|      hbond=     0.9821520        noe=    62.0160568       tDB=  2380.7437542 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     84 ---- time=   0.40425 ---- delta_t= 0.0045673 --*
| E(kin)+E(poten)=       319.543 E(kin)=       242.742 temperature=    353.555 |
|   E(poten)=    76.8010738       grad=    11.9736220      ANGL=    56.8861826 |
|       BOND=     0.7497081       CDIH=    34.3990580      HBDA=     0.4233694 |
|       IMPR=    89.1039547        VDW=     0.0000000   eefxpot= -2523.1986754 |
|      hbond=     0.3962539        noe=    61.3354942       tDB=  2356.7057283 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 337.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0045673 --*
| E(kin)+E(poten)=       359.378 E(kin)=       242.742 temperature=    353.555 |
|   E(poten)=   116.6364990       grad=    12.0530588      ANGL=    57.0739888 |
|       BOND=     0.7497081       CDIH=    34.3990580      HBDA=     0.4233694 |
|       IMPR=    89.8450367        VDW=     0.0000000   eefxpot= -2544.1842432 |
|      hbond=     0.3962539        noe=    61.9358979       tDB=  2415.9974295 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     78 ---- time=   0.40476 ---- delta_t= 0.0049342 --*
| E(kin)+E(poten)=       362.066 E(kin)=       231.544 temperature=    337.245 |
|   E(poten)=   130.5226553       grad=    11.8780588      ANGL=    58.3864212 |
|       BOND=     0.4043760       CDIH=    32.6554701      HBDA=     0.8049818 |
|       IMPR=    84.2224797        VDW=     0.0000000   eefxpot= -2528.1379947 |
|      hbond=     0.5137833        noe=    66.4802797       tDB=  2415.1928581 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 325.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049342 --*
| E(kin)+E(poten)=       403.350 E(kin)=       231.544 temperature=    337.245 |
|   E(poten)=   171.8064899       grad=    11.9583256      ANGL=    58.5791800 |
|       BOND=     0.4043760       CDIH=    32.6554701      HBDA=     0.8049818 |
|       IMPR=    84.9229652        VDW=     0.0000000   eefxpot= -2549.1647312 |
|      hbond=     0.5137833        noe=    67.1310408       tDB=  2475.9594239 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     84 ---- time=   0.40098 ---- delta_t= 0.0051853 --*
| E(kin)+E(poten)=       389.321 E(kin)=       221.881 temperature=    323.171 |
|   E(poten)=   167.4396183       grad=    11.8262183      ANGL=    55.0411250 |
|       BOND=     0.4251298       CDIH=    31.9298718      HBDA=     1.0322669 |
|       IMPR=    98.3574519        VDW=     0.0000000   eefxpot= -2538.6906425 |
|      hbond=     0.0514369        noe=    52.9284441       tDB=  2466.3645343 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 312.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0051853 --*
| E(kin)+E(poten)=       431.775 E(kin)=       221.881 temperature=    323.171 |
|   E(poten)=   209.8943282       grad=    11.9093046      ANGL=    55.2228432 |
|       BOND=     0.4251298       CDIH=    31.9298718      HBDA=     1.0322669 |
|       IMPR=    99.1754948        VDW=     0.0000000   eefxpot= -2559.8050349 |
|      hbond=     0.0514369        noe=    53.4465419       tDB=  2528.4157777 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40006 ---- delta_t= 0.0055181 --*
| E(kin)+E(poten)=       384.886 E(kin)=       214.463 temperature=    312.367 |
|   E(poten)=   170.4232526       grad=    11.6609710      ANGL=    52.4790224 |
|       BOND=     1.2429865       CDIH=    34.7407985      HBDA=     0.9261876 |
|       IMPR=    91.1056776        VDW=     0.0000000   eefxpot= -2576.5440316 |
|      hbond=     0.0809945        noe=    69.1039690       tDB=  2497.2876482 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 300.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055181 --*
| E(kin)+E(poten)=       427.895 E(kin)=       214.463 temperature=    312.367 |
|   E(poten)=   213.4322453       grad=    11.7431490      ANGL=    52.6522779 |
|       BOND=     1.2429865       CDIH=    34.7407985      HBDA=     0.9261876 |
|       IMPR=    91.8634069        VDW=     0.0000000   eefxpot= -2597.9732426 |
|      hbond=     0.0809945        noe=    69.7804169       tDB=  2560.1184192 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     88 ---- time=   0.40063 ---- delta_t= 0.0050393 --*
| E(kin)+E(poten)=       410.226 E(kin)=       208.158 temperature=    303.183 |
|   E(poten)=   202.0682971       grad=    11.5797466      ANGL=    51.7522405 |
|       BOND=     2.3134079       CDIH=    34.7955164      HBDA=     0.4884601 |
|       IMPR=    79.5973984        VDW=     0.0000000   eefxpot= -2592.3809300 |
|      hbond=     0.6984078        noe=    59.8076672       tDB=  2564.9961289 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 287.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050393 --*
| E(kin)+E(poten)=       454.616 E(kin)=       208.158 temperature=    303.183 |
|   E(poten)=   246.4579219       grad=    11.6549359      ANGL=    51.9230963 |
|       BOND=     2.3134079       CDIH=    34.7955164      HBDA=     0.4884601 |
|       IMPR=    80.2594153        VDW=     0.0000000   eefxpot= -2613.9419359 |
|      hbond=     0.6984078        noe=    60.3930962       tDB=  2629.5284578 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     85 ---- time=    0.4036 ---- delta_t= 0.0047401 --*
| E(kin)+E(poten)=       429.724 E(kin)=       193.806 temperature=    282.280 |
|   E(poten)=   235.9181169       grad=    11.8552570      ANGL=    56.9220637 |
|       BOND=     2.5357538       CDIH=    34.7233955      HBDA=     2.3723413 |
|       IMPR=    80.1346951        VDW=     0.0000000   eefxpot= -2634.5119408 |
|      hbond=     0.5722626        noe=    60.7493610       tDB=  2632.4201846 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 275.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0047401 --*
| E(kin)+E(poten)=       475.493 E(kin)=       193.806 temperature=    282.280 |
|   E(poten)=   281.6868814       grad=    11.9345810      ANGL=    57.1099912 |
|       BOND=     2.5357538       CDIH=    34.7233955      HBDA=     2.3723413 |
|       IMPR=    80.8011854        VDW=     0.0000000   eefxpot= -2656.4235081 |
|      hbond=     0.5722626        noe=    61.3440327       tDB=  2698.6514269 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     84 ---- time=   0.40455 ---- delta_t=  0.004697 --*
| E(kin)+E(poten)=       470.868 E(kin)=       190.889 temperature=    278.031 |
|   E(poten)=   279.9796718       grad=    11.1925724      ANGL=    50.6711561 |
|       BOND=     0.6265550       CDIH=    31.4063991      HBDA=     0.2748859 |
|       IMPR=    79.4608599        VDW=     0.0000000   eefxpot= -2642.8692447 |
|      hbond=     0.0242486        noe=    67.9684473       tDB=  2692.4163646 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 262.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004697 --*
| E(kin)+E(poten)=       518.119 E(kin)=       190.889 temperature=    278.031 |
|   E(poten)=   327.2300012       grad=    11.2760380      ANGL=    50.8384425 |
|       BOND=     0.6265550       CDIH=    31.4063991      HBDA=     0.2748859 |
|       IMPR=    80.1217430        VDW=     0.0000000   eefxpot= -2664.8502244 |
|      hbond=     0.0242486        noe=    68.6337782       tDB=  2760.1541734 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     87 ---- time=   0.40164 ---- delta_t=  0.004562 --*
| E(kin)+E(poten)=       508.613 E(kin)=       179.581 temperature=    261.562 |
|   E(poten)=   329.0315963       grad=    11.5612218      ANGL=    59.7478615 |
|       BOND=     0.3792397       CDIH=    27.4205822      HBDA=     1.2790726 |
|       IMPR=    76.5111616        VDW=     0.0000000   eefxpot= -2651.2054602 |
|      hbond=     0.0648449        noe=    71.4685408       tDB=  2743.3657533 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 250.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004562 --*
| E(kin)+E(poten)=       557.117 E(kin)=       179.581 temperature=    261.562 |
|   E(poten)=   377.5359837       grad=    11.6415369      ANGL=    59.9451135 |
|       BOND=     0.3792397       CDIH=    27.4205822      HBDA=     1.2790726 |
|       IMPR=    77.1475105        VDW=     0.0000000   eefxpot= -2673.2557299 |
|      hbond=     0.0648449        noe=    72.1681170       tDB=  2812.3872333 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=   0.40198 ---- delta_t= 0.0048943 --*
| E(kin)+E(poten)=       535.333 E(kin)=       174.479 temperature=    254.129 |
|   E(poten)=   360.8541397       grad=    11.4896452      ANGL=    52.1144810 |
|       BOND=     1.0513208       CDIH=    33.1737248      HBDA=     0.5513765 |
|       IMPR=    78.8188521        VDW=     0.0000000   eefxpot= -2676.1256984 |
|      hbond=     0.0122094        noe=    69.0950939       tDB=  2802.1627797 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 237.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0048943 --*
| E(kin)+E(poten)=       585.081 E(kin)=       174.479 temperature=    254.129 |
|   E(poten)=   410.6022845       grad=    11.5681643      ANGL=    52.2865355 |
|       BOND=     1.0513208       CDIH=    33.1737248      HBDA=     0.5513765 |
|       IMPR=    79.4743941        VDW=     0.0000000   eefxpot= -2698.3832281 |
|      hbond=     0.0122094        noe=    69.7714681       tDB=  2872.6644834 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=   0.40149 ---- delta_t= 0.0047741 --*
| E(kin)+E(poten)=       557.868 E(kin)=       163.968 temperature=    238.820 |
|   E(poten)=   393.9007153       grad=    11.7360909      ANGL=    54.1209044 |
|       BOND=     1.8008030       CDIH=    35.1332740      HBDA=     0.8974716 |
|       IMPR=    83.9013848        VDW=     0.0000000   eefxpot= -2718.6011843 |
|      hbond=     0.1120826        noe=    59.2011681       tDB=  2877.3348110 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 225.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0047741 --*
| E(kin)+E(poten)=       609.106 E(kin)=       163.968 temperature=    238.820 |
|   E(poten)=   445.1378726       grad=    11.8218588      ANGL=    54.2995848 |
|       BOND=     1.8008030       CDIH=    35.1332740      HBDA=     0.8974716 |
|       IMPR=    84.5991993        VDW=     0.0000000   eefxpot= -2741.2120086 |
|      hbond=     0.1120826        noe=    59.7806615       tDB=  2949.7268044 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     84 ---- time=   0.40104 ---- delta_t= 0.0054886 --*
| E(kin)+E(poten)=       574.997 E(kin)=       158.447 temperature=    230.779 |
|   E(poten)=   416.5501042       grad=    11.8672160      ANGL=    53.2481194 |
|       BOND=     2.2990211       CDIH=    39.8647782      HBDA=     0.5429393 |
|       IMPR=    82.2617326        VDW=     0.0000000   eefxpot= -2757.1697806 |
|      hbond=     0.3804280        noe=    62.1367672       tDB=  2932.9860991 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 212.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0054886 --*
| E(kin)+E(poten)=       627.324 E(kin)=       158.447 temperature=    230.779 |
|   E(poten)=   468.8770843       grad=    11.9494782      ANGL=    53.4239123 |
|       BOND=     2.2990211       CDIH=    39.8647782      HBDA=     0.5429393 |
|       IMPR=    82.9459111        VDW=     0.0000000   eefxpot= -2780.1014195 |
|      hbond=     0.3804280        noe=    62.7450302       tDB=  3006.7764836 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40341 ---- delta_t=  0.005165 --*
| E(kin)+E(poten)=       621.117 E(kin)=       143.253 temperature=    208.649 |
|   E(poten)=   477.8632871       grad=    11.9658144      ANGL=    54.2419493 |
|       BOND=     1.2833621       CDIH=    34.6278759      HBDA=     0.5132382 |
|       IMPR=    90.7831759        VDW=     0.0000000   eefxpot= -2760.6297980 |
|      hbond=     0.0470305        noe=    62.0126480       tDB=  2994.9838052 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 200.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005165 --*
| E(kin)+E(poten)=       675.051 E(kin)=       143.253 temperature=    208.649 |
|   E(poten)=   531.7974117       grad=    12.0536090      ANGL=    54.4210267 |
|       BOND=     1.2833621       CDIH=    34.6278759      HBDA=     0.5132382 |
|       IMPR=    91.5382189        VDW=     0.0000000   eefxpot= -2783.5899381 |
|      hbond=     0.0470305        noe=    62.6196723       tDB=  3070.3369252 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     85 ---- time=   0.40283 ---- delta_t= 0.0050762 --*
| E(kin)+E(poten)=       655.884 E(kin)=       139.682 temperature=    203.448 |
|   E(poten)=   516.2022441       grad=    11.7448788      ANGL=    53.0236030 |
|       BOND=     0.8172083       CDIH=    38.8223669      HBDA=     1.7217460 |
|       IMPR=    77.8416390        VDW=     0.0000000   eefxpot= -2780.6239683 |
|      hbond=     0.3087354        noe=    51.9889893       tDB=  3072.3019246 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 187.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0050762 --*
| E(kin)+E(poten)=       711.385 E(kin)=       139.682 temperature=    203.448 |
|   E(poten)=   571.7028490       grad=    11.8292074      ANGL=    53.1986595 |
|       BOND=     0.8172083       CDIH=    38.8223669      HBDA=     1.7217460 |
|       IMPR=    78.4890570        VDW=     0.0000000   eefxpot= -2803.7507406 |
|      hbond=     0.3087354        noe=    52.4978873       tDB=  3149.5979293 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40381 ---- delta_t=  0.004977 --*
| E(kin)+E(poten)=       696.853 E(kin)=       128.680 temperature=    187.423 |
|   E(poten)=   568.1738718       grad=    11.6989552      ANGL=    54.2107807 |
|       BOND=     0.9403746       CDIH=    35.9184984      HBDA=     0.2122968 |
|       IMPR=    77.1814121        VDW=     0.0000000   eefxpot= -2827.8821468 |
|      hbond=     0.1238129        noe=    71.7463144       tDB=  3155.7225287 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 175.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.004977 --*
| E(kin)+E(poten)=       754.254 E(kin)=       128.680 temperature=    187.423 |
|   E(poten)=   625.5742420       grad=    11.7846794      ANGL=    54.3897562 |
|       BOND=     0.9403746       CDIH=    35.9184984      HBDA=     0.2122968 |
|       IMPR=    77.8233388        VDW=     0.0000000   eefxpot= -2851.4019686 |
|      hbond=     0.1238129        noe=    72.4486409       tDB=  3235.1194920 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     88 ---- time=       0.4 ---- delta_t= 0.0046392 --*
| E(kin)+E(poten)=       727.372 E(kin)=       122.765 temperature=    178.807 |
|   E(poten)=   604.6070906       grad=    11.7031125      ANGL=    54.1120577 |
|       BOND=     1.7241919       CDIH=    32.2738361      HBDA=     0.9578637 |
|       IMPR=    78.8159165        VDW=     0.0000000   eefxpot= -2846.0484749 |
|      hbond=     0.3261012        noe=    67.1586099       tDB=  3215.2869886 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 162.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0046392 --*
| E(kin)+E(poten)=       786.087 E(kin)=       122.765 temperature=    178.807 |
|   E(poten)=   663.3221827       grad=    11.7896674      ANGL=    54.2907048 |
|       BOND=     1.7241919       CDIH=    32.2738361      HBDA=     0.9578637 |
|       IMPR=    79.4714365        VDW=     0.0000000   eefxpot= -2869.7193471 |
|      hbond=     0.3261012        noe=    67.8159950       tDB=  3296.1814007 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=   0.40479 ---- delta_t= 0.0048446 --*
| E(kin)+E(poten)=       769.639 E(kin)=       113.632 temperature=    165.506 |
|   E(poten)=   656.0062363       grad=    11.5609637      ANGL=    51.4188477 |
|       BOND=     1.4820984       CDIH=    31.0194279      HBDA=     0.6216008 |
|       IMPR=    80.0275129        VDW=     0.0000000   eefxpot= -2861.0952806 |
|      hbond=     0.1263063        noe=    59.2935725       tDB=  3293.1121505 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 150.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0048446 --*
| E(kin)+E(poten)=       830.110 E(kin)=       113.632 temperature=    165.506 |
|   E(poten)=   716.4772838       grad=    11.6463140      ANGL=    51.5886047 |
|       BOND=     1.4820984       CDIH=    31.0194279      HBDA=     0.6216008 |
|       IMPR=    80.6931072        VDW=     0.0000000   eefxpot= -2884.8912064 |
|      hbond=     0.1263063        noe=    59.8739981       tDB=  3375.9633468 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     81 ---- time=   0.40048 ---- delta_t= 0.0049962 --*
| E(kin)+E(poten)=       811.911 E(kin)=       100.362 temperature=    146.177 |
|   E(poten)=   711.5497008       grad=    12.0387226      ANGL=    56.1696640 |
|       BOND=     0.7318793       CDIH=    38.2260087      HBDA=     0.9363068 |
|       IMPR=    73.8090403        VDW=     0.0000000   eefxpot= -2888.3578301 |
|      hbond=     0.6894570        noe=    60.5044295       tDB=  3368.8407453 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 137.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0049962 --*
| E(kin)+E(poten)=       874.038 E(kin)=       100.362 temperature=    146.177 |
|   E(poten)=   773.6769572       grad=    12.1282295      ANGL=    56.3551049 |
|       BOND=     0.7318793       CDIH=    38.2260087      HBDA=     0.9363068 |
|       IMPR=    74.4229111        VDW=     0.0000000   eefxpot= -2912.3803440 |
|      hbond=     0.6894570        noe=    61.0966801       tDB=  3453.5989532 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     83 ---- time=   0.40505 ---- delta_t=  0.005254 --*
| E(kin)+E(poten)=       853.067 E(kin)=        94.484 temperature=    137.617 |
|   E(poten)=   758.5831449       grad=    11.7979141      ANGL=    53.9553434 |
|       BOND=     1.8787417       CDIH=    33.2152849      HBDA=     1.0145538 |
|       IMPR=    77.8078740        VDW=     0.0000000   eefxpot= -2928.2030211 |
|      hbond=     0.3396983        noe=    69.9951145       tDB=  3448.5795555 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 125.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005254 --*
| E(kin)+E(poten)=       916.987 E(kin)=        94.484 temperature=    137.617 |
|   E(poten)=   822.5026955       grad=    11.8861579      ANGL=    54.1334712 |
|       BOND=     1.8787417       CDIH=    33.2152849      HBDA=     1.0145538 |
|       IMPR=    78.4550137        VDW=     0.0000000   eefxpot= -2952.5573248 |
|      hbond=     0.3396983        noe=    70.6802967       tDB=  3535.3429601 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     80 ---- time=   0.40444 ---- delta_t=  0.005048 --*
| E(kin)+E(poten)=       902.747 E(kin)=        88.493 temperature=    128.891 |
|   E(poten)=   814.2538761       grad=    11.8888410      ANGL=    50.9043375 |
|       BOND=     1.4726496       CDIH=    38.6386243      HBDA=     0.8467690 |
|       IMPR=    77.9111610        VDW=     0.0000000   eefxpot= -2935.6049430 |
|      hbond=     0.3255367        noe=    54.5857857       tDB=  3525.1739553 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 112.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005048 --*
| E(kin)+E(poten)=       968.374 E(kin)=        88.493 temperature=    128.891 |
|   E(poten)=   879.8807326       grad=    11.9785924      ANGL=    51.0723990 |
|       BOND=     1.4726496       CDIH=    38.6386243      HBDA=     0.8467690 |
|       IMPR=    78.5591510        VDW=     0.0000000   eefxpot= -2960.0204775 |
|      hbond=     0.3255367        noe=    55.1201192       tDB=  3613.8659612 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     82 ---- time=   0.40194 ---- delta_t= 0.0056035 --*
| E(kin)+E(poten)=       952.047 E(kin)=        78.267 temperature=    113.997 |
|   E(poten)=   873.7800574       grad=    11.8961871      ANGL=    53.2589772 |
|       BOND=     0.8661843       CDIH=    32.1124582      HBDA=     0.9967906 |
|       IMPR=    80.0869374        VDW=     0.0000000   eefxpot= -2968.9261572 |
|      hbond=     0.3661511        noe=    58.6745347       tDB=  3616.3441811 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 100.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0056035 --*
| E(kin)+E(poten)=      1019.755 E(kin)=        78.267 temperature=    113.997 |
|   E(poten)=   941.4875807       grad=    11.9890687      ANGL=    53.4348063 |
|       BOND=     0.8661843       CDIH=    32.1124582      HBDA=     0.9967906 |
|       IMPR=    80.7530286        VDW=     0.0000000   eefxpot= -2993.6190200 |
|      hbond=     0.3661511        noe=    59.2488732       tDB=  3707.3283084 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40487 ---- delta_t= 0.0059696 --*
| E(kin)+E(poten)=       993.511 E(kin)=        68.112 temperature=     99.205 |
|   E(poten)=   925.3989239       grad=    11.6789082      ANGL=    53.5493631 |
|       BOND=     1.9008765       CDIH=    38.5690072      HBDA=     0.5541393 |
|       IMPR=    73.7188960        VDW=     0.0000000   eefxpot= -2997.1882324 |
|      hbond=     0.3016684        noe=    60.8244141       tDB=  3693.1687917 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 87.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0059696 --*
| E(kin)+E(poten)=      1062.886 E(kin)=        68.112 temperature=     99.205 |
|   E(poten)=   994.7738548       grad=    11.7639938      ANGL=    53.7261535 |
|       BOND=     1.9008765       CDIH=    38.5690072      HBDA=     0.5541393 |
|       IMPR=    74.3320176        VDW=     0.0000000   eefxpot= -3022.1159093 |
|      hbond=     0.3016684        noe=    61.4198291       tDB=  3786.0860725 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     79 ---- time=   0.40126 ---- delta_t=  0.005401 --*
| E(kin)+E(poten)=      1051.702 E(kin)=        59.024 temperature=     85.968 |
|   E(poten)=   992.6787305       grad=    11.6574358      ANGL=    52.9530817 |
|       BOND=     1.7177569       CDIH=    36.0151547      HBDA=     1.7463473 |
|       IMPR=    74.5870039        VDW=     0.0000000   eefxpot= -3022.1072145 |
|      hbond=     0.6754775        noe=    57.3295618       tDB=  3789.7615612 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 75.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t=  0.005401 --*
| E(kin)+E(poten)=      1123.272 E(kin)=        59.024 temperature=     85.968 |
|   E(poten)=  1064.2481783       grad=    11.7440549      ANGL=    53.1279043 |
|       BOND=     1.7177569       CDIH=    36.0151547      HBDA=     1.7463473 |
|       IMPR=    75.2073518        VDW=     0.0000000   eefxpot= -3047.2423975 |
|      hbond=     0.6754775        noe=    57.8907422       tDB=  3885.1098410 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40394 ---- delta_t= 0.0058751 --*
| E(kin)+E(poten)=      1100.102 E(kin)=        51.506 temperature=     75.018 |
|   E(poten)=  1048.5960720       grad=    11.7882777      ANGL=    54.9630214 |
|       BOND=     0.8947383       CDIH=    34.4670476      HBDA=     0.6834021 |
|       IMPR=    80.0416580        VDW=     0.0000000   eefxpot= -3054.0093088 |
|      hbond=     0.3136073        noe=    62.8853385       tDB=  3868.3565676 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 62.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0058751 --*
| E(kin)+E(poten)=      1173.490 E(kin)=        51.506 temperature=     75.018 |
|   E(poten)=  1121.9840091       grad=    11.8737988      ANGL=    55.1444785 |
|       BOND=     0.8947383       CDIH=    34.4670476      HBDA=     0.6834021 |
|       IMPR=    80.7073672        VDW=     0.0000000   eefxpot= -3079.4096102 |
|      hbond=     0.3136073        noe=    63.5009072       tDB=  3965.6820710 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     76 ---- time=   0.40486 ---- delta_t= 0.0055392 --*
| E(kin)+E(poten)=      1154.590 E(kin)=        43.208 temperature=     62.933 |
|   E(poten)=  1111.3817587       grad=    11.7170475      ANGL=    53.3725461 |
|       BOND=     1.6573892       CDIH=    34.6280380      HBDA=     1.0891186 |
|       IMPR=    77.2502903        VDW=     0.0000000   eefxpot= -3070.9660714 |
|      hbond=     0.2889350        noe=    59.0680425       tDB=  3954.9934705 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 50.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0055392 --*
| E(kin)+E(poten)=      1229.950 E(kin)=        43.208 temperature=     62.933 |
|   E(poten)=  1186.7418776       grad=    11.8042428      ANGL=    53.5487547 |
|       BOND=     1.6573892       CDIH=    34.6280380      HBDA=     1.0891186 |
|       IMPR=    77.8927901        VDW=     0.0000000   eefxpot= -3096.5076582 |
|      hbond=     0.2889350        noe=    59.6462553       tDB=  4054.4982549 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     73 ---- time=   0.40462 ---- delta_t= 0.0057094 --*
| E(kin)+E(poten)=      1210.193 E(kin)=        33.867 temperature=     49.327 |
|   E(poten)=  1176.3261802       grad=    11.6842649      ANGL=    53.7567292 |
|       BOND=     0.9223111       CDIH=    36.7092376      HBDA=     0.8059078 |
|       IMPR=    70.4842757        VDW=     0.0000000   eefxpot= -3103.1119304 |
|      hbond=     0.4232175        noe=    64.1110484       tDB=  4052.2253834 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 37.50
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0057094 --*
| E(kin)+E(poten)=      1287.727 E(kin)=        33.867 temperature=     49.327 |
|   E(poten)=  1253.8597061       grad=    11.7691073      ANGL=    53.9342012 |
|       BOND=     0.9223111       CDIH=    36.7092376      HBDA=     0.8059078 |
|       IMPR=    71.0704963        VDW=     0.0000000   eefxpot= -3128.9206359 |
|      hbond=     0.4232175        noe=    64.7386009       tDB=  4154.1763697 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     74 ---- time=   0.40243 ---- delta_t= 0.0053044 --*
| E(kin)+E(poten)=      1271.985 E(kin)=        25.669 temperature=     37.387 |
|   E(poten)=  1246.3164135       grad=    11.6407123      ANGL=    52.1074622 |
|       BOND=     1.3586117       CDIH=    35.0458917      HBDA=     0.7774032 |
|       IMPR=    72.8171954        VDW=     0.0000000   eefxpot= -3134.4792877 |
|      hbond=     0.7090334        noe=    61.7581855       tDB=  4156.2219180 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 25.00
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*--- Dynamics ---- step=      0 ---- time=         0 ---- delta_t= 0.0053044 --*
| E(kin)+E(poten)=      1351.866 E(kin)=        25.669 temperature=     37.387 |
|   E(poten)=  1326.1971417       grad=    11.7288901      ANGL=    52.2794931 |
|       BOND=     1.3586117       CDIH=    35.0458917      HBDA=     0.7774032 |
|       IMPR=    73.4228236        VDW=     0.0000000   eefxpot= -3160.5490767 |
|      hbond=     0.7090334        noe=    62.3627298       tDB=  4260.7902319 |
*------------------------------------------------------------------------------*
*--- Dynamics ---- step=     77 ---- time=   0.40436 ---- delta_t= 0.0056088 --*
| E(kin)+E(poten)=      1330.076 E(kin)=        17.370 temperature=     25.299 |
|   E(poten)=  1312.7058168       grad=    11.6184998      ANGL=    52.5714558 |
|       BOND=     1.0707817       CDIH=    39.0201080      HBDA=     1.0423253 |
|       IMPR=    70.2957686        VDW=     0.0000000   eefxpot= -3160.7876363 |
|      hbond=     0.4087435        noe=    63.3646624       tDB=  4245.7196079 |
*------------------------------------------------------------------------------*
ponderosax.py(297):     protocol.initMinimize(dyn,printInterval=400)
ponderosax.py(298):     dyn.run()
*-- POWELL ------ step=      0 --- stepsize=   0.00561 --- energy evals=    2 -*
|   E(poten)=  1312.7058168       grad=    11.6184998      ANGL=    52.5714558 |
|       BOND=     1.0707817       CDIH=    39.0201080      HBDA=     1.0423253 |
|       IMPR=    70.2957686        VDW=     0.0000000   eefxpot= -3160.7876363 |
|      hbond=     0.4087435        noe=    63.3646624       tDB=  4245.7196079 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    400 --- stepsize=   0.00561 --- energy evals=  818 -*
|   E(poten)=  1290.4398080       grad=    11.4736316      ANGL=    52.2496968 |
|       BOND=     1.1642100       CDIH=    35.7161126      HBDA=     0.9638086 |
|       IMPR=    71.1657403        VDW=     0.0000000   eefxpot= -3161.8801759 |
|      hbond=     0.4977538        noe=    60.3554063       tDB=  4230.2072555 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    500 --- stepsize=   0.00561 --- energy evals=  210 -*
|   E(poten)=  1288.8602451       grad=    11.4882393      ANGL=    52.2101292 |
|       BOND=     1.2177544       CDIH=    35.8012065      HBDA=     0.9526539 |
|       IMPR=    70.9005258        VDW=     0.0000000   eefxpot= -3162.9284190 |
|      hbond=     0.5042075        noe=    60.4681167       tDB=  4229.7340701 |
*------------------------------------------------------------------------------*
ponderosax.py(301):     protocol.initMinimize(minc,potList=potList,dEPred=10)
ponderosax.py(302):     minc.run()
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=  1288.8602451       grad=    11.4882393      ANGL=    52.2101292 |
|       BOND=     1.2177544       CDIH=    35.8012065      HBDA=     0.9526539 |
|       IMPR=    70.9005258        VDW=     0.0000000   eefxpot= -3162.9284190 |
|      hbond=     0.5042075        noe=    60.4681167       tDB=  4229.7340701 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     10 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1159.2748831       grad=     3.3569917      ANGL=    80.3675130 |
|       BOND=    16.8169336       CDIH=    21.0595611      HBDA=     0.4051494 |
|       IMPR=    32.6895225        VDW=     0.0000000   eefxpot= -3248.6696291 |
|      hbond=     0.2156872        noe=    40.6691325       tDB=  4215.7210128 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     20 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1128.7367684       grad=     2.4501497      ANGL=    87.3887058 |
|       BOND=    15.5857076       CDIH=    19.6919168      HBDA=     0.4167550 |
|       IMPR=    29.8344033        VDW=     0.0000000   eefxpot= -3273.7318975 |
|      hbond=     0.1134884        noe=    35.6780405       tDB=  4213.7596483 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     30 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1113.9569659       grad=     1.4252940      ANGL=    93.7329796 |
|       BOND=    18.6486924       CDIH=    18.7591735      HBDA=     0.3877805 |
|       IMPR=    28.2756304        VDW=     0.0000000   eefxpot= -3289.4563900 |
|      hbond=     0.0721963        noe=    33.3343090       tDB=  4210.2025941 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     40 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1104.1870750       grad=     1.3314095      ANGL=    98.7827836 |
|       BOND=    18.2983775       CDIH=    19.1875068      HBDA=     0.3695663 |
|       IMPR=    27.5598950        VDW=     0.0000000   eefxpot= -3299.8853575 |
|      hbond=     0.0714343        noe=    33.2006807       tDB=  4206.6021882 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1097.5699371       grad=     1.1728002      ANGL=   101.7230852 |
|       BOND=    17.2751891       CDIH=    19.0605018      HBDA=     0.3555606 |
|       IMPR=    26.1206946        VDW=     0.0000000   eefxpot= -3304.7253232 |
|      hbond=     0.1129696        noe=    33.7650884       tDB=  4203.8821710 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     60 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1092.9014912       grad=     1.0993873      ANGL=   103.5807249 |
|       BOND=    17.7334293       CDIH=    18.9240840      HBDA=     0.3706637 |
|       IMPR=    26.5074661        VDW=     0.0000000   eefxpot= -3310.4239503 |
|      hbond=     0.1654751        noe=    34.8563696       tDB=  4201.1872288 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     70 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1089.5713147       grad=     0.7296506      ANGL=   105.0613809 |
|       BOND=    17.6664516       CDIH=    18.2738101      HBDA=     0.4079233 |
|       IMPR=    26.9422424        VDW=     0.0000000   eefxpot= -3313.8924221 |
|      hbond=     0.1904757        noe=    36.0898584       tDB=  4198.8315944 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     80 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1086.8992808       grad=     0.7265236      ANGL=   106.1229917 |
|       BOND=    17.6719994       CDIH=    17.5077538      HBDA=     0.3962440 |
|       IMPR=    26.8190521        VDW=     0.0000000   eefxpot= -3314.9960226 |
|      hbond=     0.2377130        noe=    36.9604788       tDB=  4196.1790706 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     90 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1084.8267696       grad=     0.7317049      ANGL=   106.6000113 |
|       BOND=    17.4395674       CDIH=    17.5412756      HBDA=     0.3834976 |
|       IMPR=    27.2042033        VDW=     0.0000000   eefxpot= -3315.7446746 |
|      hbond=     0.3169153        noe=    37.2495599       tDB=  4193.8364137 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    100 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1083.3104018       grad=     0.5034416      ANGL=   109.1830660 |
|       BOND=    18.2501777       CDIH=    17.3229640      HBDA=     0.3471447 |
|       IMPR=    26.8870674        VDW=     0.0000000   eefxpot= -3317.9062122 |
|      hbond=     0.3352583        noe=    36.8474010       tDB=  4192.0435348 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    110 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1082.0293693       grad=     0.5239078      ANGL=   110.8028438 |
|       BOND=    18.7964015       CDIH=    17.1565976      HBDA=     0.3333134 |
|       IMPR=    26.6743151        VDW=     0.0000000   eefxpot= -3319.5709980 |
|      hbond=     0.3432645        noe=    36.7016131       tDB=  4190.7920183 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    120 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1080.8234056       grad=     0.4604560      ANGL=   111.6274568 |
|       BOND=    19.2854607       CDIH=    17.0403664      HBDA=     0.3112985 |
|       IMPR=    26.9575465        VDW=     0.0000000   eefxpot= -3320.9700808 |
|      hbond=     0.3854275        noe=    36.9757042       tDB=  4189.2102258 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    130 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1079.7933416       grad=     0.5110801      ANGL=   112.4524186 |
|       BOND=    19.1483355       CDIH=    17.0661425      HBDA=     0.3146460 |
|       IMPR=    27.3133454        VDW=     0.0000000   eefxpot= -3321.7482921 |
|      hbond=     0.4094039        noe=    36.9524781       tDB=  4187.8848636 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    140 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1078.8866959       grad=     0.4229816      ANGL=   113.6980294 |
|       BOND=    19.0431166       CDIH=    16.9563488      HBDA=     0.3335483 |
|       IMPR=    27.4905168        VDW=     0.0000000   eefxpot= -3322.5878832 |
|      hbond=     0.4218521        noe=    36.9715337       tDB=  4186.5596333 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    150 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1078.0851974       grad=     0.4139422      ANGL=   114.6223237 |
|       BOND=    18.9648307       CDIH=    16.8106879      HBDA=     0.3466213 |
|       IMPR=    27.7068404        VDW=     0.0000000   eefxpot= -3323.2927710 |
|      hbond=     0.4197454        noe=    37.2486846       tDB=  4185.2582344 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    160 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1077.4056849       grad=     0.3480205      ANGL=   114.9181124 |
|       BOND=    19.0523513       CDIH=    16.6696699      HBDA=     0.3402282 |
|       IMPR=    27.9119392        VDW=     0.0000000   eefxpot= -3323.6328759 |
|      hbond=     0.4221312        noe=    37.5704357       tDB=  4184.1536930 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    170 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1076.8552063       grad=     0.3505945      ANGL=   115.3037148 |
|       BOND=    19.1155528       CDIH=    16.6409524      HBDA=     0.3240275 |
|       IMPR=    27.9847868        VDW=     0.0000000   eefxpot= -3323.9937100 |
|      hbond=     0.4358469        noe=    37.6252711       tDB=  4183.4187639 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    180 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1076.2823976       grad=     0.4270901      ANGL=   115.7845942 |
|       BOND=    19.3848722       CDIH=    16.6447221      HBDA=     0.3236652 |
|       IMPR=    28.0277832        VDW=     0.0000000   eefxpot= -3324.7633011 |
|      hbond=     0.4639210        noe=    37.5409529       tDB=  4182.8751880 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    190 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1075.7404477       grad=     0.4007214      ANGL=   116.3164452 |
|       BOND=    19.3459277       CDIH=    16.7864966      HBDA=     0.3325521 |
|       IMPR=    28.2002253        VDW=     0.0000000   eefxpot= -3325.6153746 |
|      hbond=     0.4621012        noe=    37.4383899       tDB=  4182.4736841 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    200 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1075.1753704       grad=     0.3360727      ANGL=   116.5531119 |
|       BOND=    19.4022899       CDIH=    16.8121961      HBDA=     0.3380017 |
|       IMPR=    28.2558396        VDW=     0.0000000   eefxpot= -3325.8833581 |
|      hbond=     0.4513596        noe=    37.2914210       tDB=  4181.9545087 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    210 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1074.6896708       grad=     0.3349577      ANGL=   116.8404004 |
|       BOND=    19.3257766       CDIH=    16.6934208      HBDA=     0.3444420 |
|       IMPR=    28.0759429        VDW=     0.0000000   eefxpot= -3325.3507920 |
|      hbond=     0.4637984        noe=    36.8695447       tDB=  4181.4271371 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    220 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1074.2668439       grad=     0.3081053      ANGL=   116.7857517 |
|       BOND=    19.3958924       CDIH=    16.5955801      HBDA=     0.3380545 |
|       IMPR=    27.9768277        VDW=     0.0000000   eefxpot= -3324.6326140 |
|      hbond=     0.4850980        noe=    36.6825090       tDB=  4180.6397445 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    230 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1073.8784455       grad=     0.3237923      ANGL=   116.8504378 |
|       BOND=    19.3909863       CDIH=    16.6471657      HBDA=     0.3303666 |
|       IMPR=    27.9610748        VDW=     0.0000000   eefxpot= -3324.2935974 |
|      hbond=     0.5089165        noe=    36.6579394       tDB=  4179.8251558 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    240 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1073.4924176       grad=     0.3092546      ANGL=   116.8471979 |
|       BOND=    19.5059142       CDIH=    16.7529099      HBDA=     0.3231233 |
|       IMPR=    27.9563362        VDW=     0.0000000   eefxpot= -3324.4361601 |
|      hbond=     0.5105793        noe=    36.7297043       tDB=  4179.3028126 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    250 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1073.0982293       grad=     0.2855958      ANGL=   116.8249657 |
|       BOND=    19.4981118       CDIH=    16.5538002      HBDA=     0.3365636 |
|       IMPR=    27.8548635        VDW=     0.0000000   eefxpot= -3324.3578583 |
|      hbond=     0.4923266        noe=    36.7058166       tDB=  4179.1896397 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    260 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1072.7144802       grad=     0.2982160      ANGL=   116.6244147 |
|       BOND=    19.3099872       CDIH=    16.4469026      HBDA=     0.3313081 |
|       IMPR=    27.8119783        VDW=     0.0000000   eefxpot= -3324.2390206 |
|      hbond=     0.4763580        noe=    36.7615657       tDB=  4179.1909862 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    270 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1072.3690728       grad=     0.2994622      ANGL=   116.5137096 |
|       BOND=    19.2806716       CDIH=    16.4262686      HBDA=     0.3371625 |
|       IMPR=    27.7436911        VDW=     0.0000000   eefxpot= -3324.3478201 |
|      hbond=     0.4915043        noe=    36.8292824       tDB=  4179.0946028 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    280 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1072.0390779       grad=     0.2648350      ANGL=   116.5243382 |
|       BOND=    19.0922951       CDIH=    16.5009071      HBDA=     0.3386224 |
|       IMPR=    27.5282225        VDW=     0.0000000   eefxpot= -3324.2490746 |
|      hbond=     0.5173213        noe=    36.7842140       tDB=  4179.0022319 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    290 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1071.7415252       grad=     0.2389095      ANGL=   117.9652758 |
|       BOND=    19.4938596       CDIH=    16.4494645      HBDA=     0.3346005 |
|       IMPR=    27.4549060        VDW=     0.0000000   eefxpot= -3325.4862347 |
|      hbond=     0.5265483        noe=    36.4677726       tDB=  4178.5353326 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    300 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1071.4205861       grad=     0.3153929      ANGL=   118.7778110 |
|       BOND=    19.5899336       CDIH=    16.3754319      HBDA=     0.3294964 |
|       IMPR=    27.6213574        VDW=     0.0000000   eefxpot= -3326.1367427 |
|      hbond=     0.5247067        noe=    36.4253786       tDB=  4177.9132133 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    310 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1071.1471666       grad=     0.2344214      ANGL=   118.9883519 |
|       BOND=    19.6020959       CDIH=    16.4365132      HBDA=     0.3290154 |
|       IMPR=    27.6068540        VDW=     0.0000000   eefxpot= -3326.2062196 |
|      hbond=     0.5252209        noe=    36.5813369       tDB=  4177.2839980 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    320 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1070.9226807       grad=     0.2366127      ANGL=   119.1690242 |
|       BOND=    19.6810256       CDIH=    16.4788963      HBDA=     0.3332142 |
|       IMPR=    27.5125208        VDW=     0.0000000   eefxpot= -3326.2005668 |
|      hbond=     0.5376804        noe=    36.6885254       tDB=  4176.7223606 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    330 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1070.7263354       grad=     0.2139924      ANGL=   119.6248128 |
|       BOND=    19.7064767       CDIH=    16.3058105      HBDA=     0.3283129 |
|       IMPR=    27.4856565        VDW=     0.0000000   eefxpot= -3326.3915206 |
|      hbond=     0.5599734        noe=    36.9098356       tDB=  4176.1969776 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    340 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1070.5554524       grad=     0.1842171      ANGL=   119.8566375 |
|       BOND=    19.8114259       CDIH=    16.1612962      HBDA=     0.3241664 |
|       IMPR=    27.5948500        VDW=     0.0000000   eefxpot= -3326.4699571 |
|      hbond=     0.5741636        noe=    37.0287315       tDB=  4175.6741383 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    350 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1070.3996415       grad=     0.1917996      ANGL=   120.3062645 |
|       BOND=    19.8987783       CDIH=    16.1565867      HBDA=     0.3255778 |
|       IMPR=    27.6253420        VDW=     0.0000000   eefxpot= -3326.7178226 |
|      hbond=     0.5761233        noe=    37.1329980       tDB=  4175.0957936 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    360 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1070.1908972       grad=     0.2393625      ANGL=   120.8775002 |
|       BOND=    19.9359851       CDIH=    16.1068236      HBDA=     0.3233476 |
|       IMPR=    27.6398464        VDW=     0.0000000   eefxpot= -3327.2529893 |
|      hbond=     0.5665827        noe=    37.1462397       tDB=  4174.8475613 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    370 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1069.9315237       grad=     0.2370876      ANGL=   121.1924793 |
|       BOND=    19.7887796       CDIH=    16.0469150      HBDA=     0.3245043 |
|       IMPR=    27.8794932        VDW=     0.0000000   eefxpot= -3327.7129847 |
|      hbond=     0.5510743        noe=    37.0228249       tDB=  4174.8384378 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    380 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1069.6917202       grad=     0.2268121      ANGL=   121.1342631 |
|       BOND=    19.7430099       CDIH=    15.8779879      HBDA=     0.3267482 |
|       IMPR=    27.8825451        VDW=     0.0000000   eefxpot= -3327.7833962 |
|      hbond=     0.5505248        noe=    36.8887481       tDB=  4175.0712892 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    390 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1069.4584908       grad=     0.2280131      ANGL=   120.9208325 |
|       BOND=    19.8284030       CDIH=    15.5613736      HBDA=     0.3385218 |
|       IMPR=    27.8294774        VDW=     0.0000000   eefxpot= -3327.6094896 |
|      hbond=     0.5523991        noe=    36.7702652       tDB=  4175.2667079 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    400 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1069.2205855       grad=     0.2334517      ANGL=   120.4722488 |
|       BOND=    19.7963956       CDIH=    15.4695345      HBDA=     0.3290586 |
|       IMPR=    27.8125865        VDW=     0.0000000   eefxpot= -3327.2309466 |
|      hbond=     0.5279565        noe=    36.7655812       tDB=  4175.2781704 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    410 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1069.0085062       grad=     0.2152987      ANGL=   119.8118937 |
|       BOND=    19.6715741       CDIH=    15.4620845      HBDA=     0.3282651 |
|       IMPR=    27.7687813        VDW=     0.0000000   eefxpot= -3326.5329107 |
|      hbond=     0.5022777        noe=    36.6853330       tDB=  4175.3112075 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    420 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1068.8253971       grad=     0.1950699      ANGL=   119.4828269 |
|       BOND=    19.6538102       CDIH=    15.3836969      HBDA=     0.3287900 |
|       IMPR=    27.7497476        VDW=     0.0000000   eefxpot= -3326.0703628 |
|      hbond=     0.4877690        noe=    36.5457964       tDB=  4175.2633228 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    430 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1068.6840933       grad=     0.1836180      ANGL=   119.5399649 |
|       BOND=    19.6223744       CDIH=    15.2730740      HBDA=     0.3241576 |
|       IMPR=    27.7516923        VDW=     0.0000000   eefxpot= -3325.8630599 |
|      hbond=     0.4879233        noe=    36.4440831       tDB=  4175.1038836 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    440 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1068.5583381       grad=     0.1738697      ANGL=   119.3908137 |
|       BOND=    19.5849968       CDIH=    15.2173222      HBDA=     0.3262790 |
|       IMPR=    27.6448333        VDW=     0.0000000   eefxpot= -3325.5413051 |
|      hbond=     0.4994634        noe=    36.4580731       tDB=  4174.9778617 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    450 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1068.4388443       grad=     0.1614084      ANGL=   119.5558758 |
|       BOND=    19.5755539       CDIH=    15.1883910      HBDA=     0.3281894 |
|       IMPR=    27.6336512        VDW=     0.0000000   eefxpot= -3325.6486786 |
|      hbond=     0.5114587        noe=    36.4288084       tDB=  4174.8655945 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    460 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1068.3333116       grad=     0.1808564      ANGL=   119.9012520 |
|       BOND=    19.6609003       CDIH=    15.0978710      HBDA=     0.3276938 |
|       IMPR=    27.6417593        VDW=     0.0000000   eefxpot= -3325.9097309 |
|      hbond=     0.5060162        noe=    36.4195080       tDB=  4174.6880418 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    470 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1068.2024332       grad=     0.1733154      ANGL=   120.4999682 |
|       BOND=    19.7283077       CDIH=    14.9918904      HBDA=     0.3162494 |
|       IMPR=    27.6066034        VDW=     0.0000000   eefxpot= -3326.3933581 |
|      hbond=     0.4957272        noe=    36.5066865       tDB=  4174.4503583 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    480 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1068.0852831       grad=     0.1739303      ANGL=   120.5952204 |
|       BOND=    19.7852140       CDIH=    15.0337772      HBDA=     0.3137533 |
|       IMPR=    27.6185499        VDW=     0.0000000   eefxpot= -3326.5683217 |
|      hbond=     0.4955526        noe=    36.5226309       tDB=  4174.2889066 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    490 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1067.9822211       grad=     0.1678648      ANGL=   120.7111549 |
|       BOND=    19.7634065       CDIH=    15.0398816      HBDA=     0.3178942 |
|       IMPR=    27.5219796        VDW=     0.0000000   eefxpot= -3326.5814944 |
|      hbond=     0.4909321        noe=    36.4472567       tDB=  4174.2712099 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    500 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  1067.8874126       grad=     0.1504857      ANGL=   120.5993348 |
|       BOND=    19.6927393       CDIH=    14.9468157      HBDA=     0.3215768 |
|       IMPR=    27.4238241        VDW=     0.0000000   eefxpot= -3326.3621106 |
|      hbond=     0.4928438        noe=    36.3873323       tDB=  4174.3850564 |
*------------------------------------------------------------------------------*
ponderosax.py(304):     pass
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=815322.6783277       grad=  2763.1184807      ANGL=358839.4158469 |
|       BOND=456483.2624808                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     10 --- stepsize=   0.01000 --- energy evals=   30 -*
|   E(poten)= 65581.1293605       grad=   133.1130378      ANGL= 46328.5297969 |
|       BOND= 19252.5995636                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     20 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)= 19010.9813387       grad=    43.5349309      ANGL= 16043.1502933 |
|       BOND=  2967.8310453                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     30 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  8600.1805102       grad=    29.7150579      ANGL=  7565.8740558 |
|       BOND=  1034.3064545                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     40 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  4953.2367701       grad=    16.8444841      ANGL=  4641.2963587 |
|       BOND=   311.9404115                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3533.1905868       grad=     8.9568418      ANGL=  3433.2083109 |
|       BOND=    99.9822759                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     60 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  3091.3123025       grad=     6.4989985      ANGL=  3046.0133293 |
|       BOND=    45.2989732                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     70 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2865.9717081       grad=     3.6528572      ANGL=  2851.9882349 |
|       BOND=    13.9834731                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     80 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2771.4763835       grad=     2.8233275      ANGL=  2762.4976190 |
|       BOND=     8.9787645                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     90 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2716.9012140       grad=     2.0139079      ANGL=  2712.1999106 |
|       BOND=     4.7013034                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    100 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2697.8078800       grad=     1.1556458      ANGL=  2695.4415041 |
|       BOND=     2.3663759                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    110 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2690.0278076       grad=     0.7518010      ANGL=  2688.5529451 |
|       BOND=     1.4748625                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    120 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2686.0947470       grad=     0.6729049      ANGL=  2684.8542968 |
|       BOND=     1.2404503                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    130 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2683.3777205       grad=     0.4813932      ANGL=  2682.3798250 |
|       BOND=     0.9978955                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    140 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2681.2362561       grad=     0.5781158      ANGL=  2680.2706438 |
|       BOND=     0.9656123                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    150 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2678.9037362       grad=     0.4728981      ANGL=  2677.9744667 |
|       BOND=     0.9292695                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    160 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2677.2222844       grad=     0.3926095      ANGL=  2676.4164585 |
|       BOND=     0.8058259                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    170 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2676.1460973       grad=     0.3241370      ANGL=  2675.4522962 |
|       BOND=     0.6938011                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    180 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2675.4646173       grad=     0.2749557      ANGL=  2674.8054215 |
|       BOND=     0.6591958                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    190 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2674.9216504       grad=     0.2710617      ANGL=  2674.3024938 |
|       BOND=     0.6191566                                                    |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=    200 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)=  2674.2730514       grad=     0.2699155      ANGL=  2673.7507354 |
|       BOND=     0.5223159                                                    |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
| E(poten)=77260993.7176203      grad=8255299.8158130      ANGL=  2673.7507354 |
|       BOND=     0.5223159       CDIH=     0.2228883      HBDA=     0.0055885 |
|       IMPR=105025.5058676        VDW=     0.0000000  eefxpot=77153288.6069189 |
|      hbond=     0.0026856        noe=     0.1256151       tDB=     4.9750050 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     10 --- stepsize=   0.01000 --- energy evals=   29 -*
|   E(poten)=115838.4113711       grad=   341.4771267      ANGL= 17924.4933425 |
|       BOND= 14364.7208891       CDIH=     0.2117113      HBDA=     0.0056561 |
|       IMPR= 76053.0204369        VDW=     0.0000000   eefxpot=  7490.8640828 |
|      hbond=     0.0026891        noe=     0.1252551       tDB=     4.9673082 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     20 --- stepsize=   0.01000 --- energy evals=   22 -*
|   E(poten)= 72756.5145265       grad=   101.3518508      ANGL= 15213.0817717 |
|       BOND=  4982.1916895       CDIH=     0.2366735      HBDA=     0.0057006 |
|       IMPR= 49316.7280454        VDW=     0.0000000   eefxpot=  3239.1674270 |
|      hbond=     0.0027050        noe=     0.1237866       tDB=     4.9767272 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     30 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)= 49566.6400928       grad=    96.4370376      ANGL= 17781.5780600 |
|       BOND=  3966.9024598       CDIH=     0.2982535      HBDA=     0.0056188 |
|       IMPR= 26309.8871508        VDW=     0.0000000   eefxpot=  1502.8820361 |
|      hbond=     0.0028842        noe=     0.1265653       tDB=     4.9570642 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     40 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)= 32282.7343050       grad=   192.8049803      ANGL= 14599.7217707 |
|       BOND=  4063.7491782       CDIH=     0.4168433      HBDA=     0.0056892 |
|       IMPR= 12981.3678569        VDW=     0.0000000   eefxpot=   632.4033728 |
|      hbond=     0.0032437        noe=     0.1247493       tDB=     4.9416009 |
*------------------------------------------------------------------------------*
*-- POWELL ------ step=     50 --- stepsize=   0.01000 --- energy evals=   20 -*
|   E(poten)= 24966.3864285       grad=    70.7000682      ANGL= 11377.6848239 |
|       BOND=  2135.0223359       CDIH=     0.6282286      HBDA=     0.0057014 |
|       IMPR= 10830.5267601        VDW=     0.0000000   eefxpot=   617.4490640 |
|      hbond=     0.0032732        noe=     0.1265423       tDB=     4.9396992 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=     58 --- stepsize=   0.01000 --- energy evals=   55 -*
|   E(poten)= 21715.5645603       grad=    40.1962606      ANGL= 10260.8936833 |
|       BOND=  1729.6242451       CDIH=     0.5991575      HBDA=     0.0057474 |
|       IMPR=  9201.5011379        VDW=     0.0000000   eefxpot=   517.8666528 |
|      hbond=     0.0033216        noe=     0.1269081       tDB=     4.9437067 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 21793.1299167       grad=    40.3818891      ANGL= 10260.8936833 |
|       BOND=  1729.6242451       CDIH=     0.6879248      HBDA=     0.0065988 |
|       IMPR=  9201.5011379        VDW=     0.0000000   eefxpot=   594.5906689 |
|      hbond=     0.0038137        noe=     0.1457100       tDB=     5.6761342 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=   16 -*
|   E(poten)= 21793.1297669       grad=   417.8471962      ANGL= 10260.8936226 |
|       BOND=  1729.6242088       CDIH=     0.6879248      HBDA=     0.0065988 |
|       IMPR=  9201.5010922        VDW=     0.0000000   eefxpot=   594.5906617 |
|      hbond=     0.0038137        noe=     0.1457100       tDB=     5.6761342 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 21882.1864250       grad=    40.7533865      ANGL= 10260.8936226 |
|       BOND=  1729.6242088       CDIH=     0.7898433      HBDA=     0.0075765 |
|       IMPR=  9201.5010922        VDW=     0.0000000   eefxpot=   682.6813318 |
|      hbond=     0.0043787        noe=     0.1672975       tDB=     6.5170735 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=   16 -*
|   E(poten)= 21882.1864241       grad=    40.7533864      ANGL= 10260.8936223 |
|       BOND=  1729.6242086       CDIH=     0.7898433      HBDA=     0.0075765 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=   682.6813318 |
|      hbond=     0.0043787        noe=     0.1672975       tDB=     6.5170735 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 21984.4369549       grad=    41.3828710      ANGL= 10260.8936223 |
|       BOND=  1729.6242086       CDIH=     0.9068615      HBDA=     0.0086990 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=   783.8227593 |
|      hbond=     0.0050274        noe=     0.1920832       tDB=     7.4826017 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=   10 -*
|   E(poten)= 21984.4369548       grad=    41.3828710      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     0.9068615      HBDA=     0.0086990 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=   783.8227593 |
|      hbond=     0.0050274        noe=     0.1920832       tDB=     7.4826017 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 22101.8367949       grad=    42.3608621      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     1.0412165      HBDA=     0.0099878 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=   899.9491761 |
|      hbond=     0.0057723        noe=     0.2205410       tDB=     8.5911785 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 22101.8367949       grad=   418.0606120      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     1.0412165      HBDA=     0.0099878 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=   899.9491761 |
|      hbond=     0.0057723        noe=     0.2205410       tDB=     8.5911785 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 22236.6293426       grad=    43.7970998      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     1.1954765      HBDA=     0.0114675 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  1033.2796407 |
|      hbond=     0.0066275        noe=     0.2532150       tDB=     9.8639926 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 22236.6293426       grad=   418.2162301      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     1.1954765      HBDA=     0.0114675 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  1033.2796407 |
|      hbond=     0.0066275        noe=     0.2532150       tDB=     9.8639926 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 22391.3925244       grad=    45.8195084      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     1.3725905      HBDA=     0.0131664 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  1186.3641286 |
|      hbond=     0.0076093        noe=     0.2907297       tDB=    11.3253771 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 22391.3925244       grad=   418.4416337      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     1.3725905      HBDA=     0.0131664 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  1186.3641286 |
|      hbond=     0.0076093        noe=     0.2907297       tDB=    11.3253771 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 22569.0838658       grad=    48.5710649      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     1.5759449      HBDA=     0.0151171 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  1362.1280684 |
|      hbond=     0.0087367        noe=     0.3338024       tDB=    13.0032736 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 22569.0838658       grad=   418.7619301      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     1.5759449      HBDA=     0.0151171 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  1362.1280684 |
|      hbond=     0.0087367        noe=     0.3338024       tDB=    13.0032736 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 22773.1011628       grad=    52.2054442      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     1.8094267      HBDA=     0.0173567 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  1563.9324147 |
|      hbond=     0.0100311        noe=     0.3832564       tDB=    14.9297545 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 22773.1011628       grad=   419.2105626      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     1.8094267      HBDA=     0.0173567 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  1563.9324147 |
|      hbond=     0.0100311        noe=     0.3832564       tDB=    14.9297545 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 23007.3443145       grad=    56.8827887      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     2.0774999      HBDA=     0.0199282 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  1795.6347560 |
|      hbond=     0.0115172        noe=     0.4400374       tDB=    17.1416530 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 23007.3443145       grad=   419.8319366      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     2.0774999      HBDA=     0.0199282 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  1795.6347560 |
|      hbond=     0.0115172        noe=     0.4400374       tDB=    17.1416530 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 23276.2912022       grad=    62.7675337      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     2.3852890      HBDA=     0.0228806 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  2061.6644059 |
|      hbond=     0.0132235        noe=     0.5052306       tDB=    19.6812499 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 23276.2912022       grad=   420.6848338      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     2.3852890      HBDA=     0.0228806 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  2061.6644059 |
|      hbond=     0.0132235        noe=     0.5052306       tDB=    19.6812499 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 23585.0835691       grad=    70.0293352      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     2.7386784      HBDA=     0.0262705 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  2367.1073327 |
|      hbond=     0.0151826        noe=     0.5800822       tDB=    22.5971001 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 23585.0835691       grad=   421.8468058      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     2.7386784      HBDA=     0.0262705 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  2367.1073327 |
|      hbond=     0.0151826        noe=     0.5800822       tDB=    22.5971001 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 23939.6249083       grad=    78.8470799      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     3.1444236      HBDA=     0.0301625 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  2717.8030006 |
|      hbond=     0.0174320        noe=     0.6660232       tDB=    25.9449437 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 23939.6249083       grad=   423.4197757      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     3.1444236      HBDA=     0.0301625 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  2717.8030006 |
|      hbond=     0.0174320        noe=     0.6660232       tDB=    25.9449437 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 24346.6925142       grad=    89.4150750      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     3.6102806      HBDA=     0.0346312 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  3120.4551934 |
|      hbond=     0.0200146        noe=     0.7646972       tDB=    29.7887745 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 24346.6925142       grad=   425.5370928      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     3.6102806      HBDA=     0.0346312 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  3120.4551934 |
|      hbond=     0.0200146        noe=     0.7646972       tDB=    29.7887745 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 24814.0689062       grad=   101.9503782      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     4.1451575      HBDA=     0.0397620 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  3582.7619988 |
|      hbond=     0.0229798        noe=     0.8779898       tDB=    34.2020957 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 24814.0689062       grad=   428.3722921      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     4.1451575      HBDA=     0.0397620 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  3582.7619988 |
|      hbond=     0.0229798        noe=     0.8779898       tDB=    34.2020957 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 25350.6883610       grad=   116.7002784      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     4.7592760      HBDA=     0.0456528 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  4113.5608112 |
|      hbond=     0.0263844        noe=     1.0080672       tDB=    39.2692467 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=   10 -*
|   E(poten)= 25350.6883609       grad=   116.7002784      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     4.7592760      HBDA=     0.0456528 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  4113.5608111 |
|      hbond=     0.0263844        noe=     1.0080672       tDB=    39.2692467 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 25966.8103254       grad=   133.9498137      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     5.4643825      HBDA=     0.0524165 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  4722.9997451 |
|      hbond=     0.0302933        noe=     1.1574161       tDB=    45.0871491 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 25966.8103254       grad=   437.1569473      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     5.4643825      HBDA=     0.0524165 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  4722.9997451 |
|      hbond=     0.0302933        noe=     1.1574161       tDB=    45.0871491 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 26674.2155251       grad=   154.0291846      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     6.2739492      HBDA=     0.0601822 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  5422.7318362 |
|      hbond=     0.0347814        noe=     1.3288914       tDB=    51.7669620 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 26674.2155251       grad=   443.7591728      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     6.2739492      HBDA=     0.0601822 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  5422.7318362 |
|      hbond=     0.0347814        noe=     1.3288914       tDB=    51.7669620 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 27486.4178738       grad=   177.3209601      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     7.2034582      HBDA=     0.0690983 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  6226.1242582 |
|      hbond=     0.0399343        noe=     1.5257712       tDB=    59.4364309 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 27486.4178738       grad=   452.4140576      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     7.2034582      HBDA=     0.0690983 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  6226.1242582 |
|      hbond=     0.0399343        noe=     1.5257712       tDB=    59.4364309 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 28418.9570966       grad=   204.2691769      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     8.2706776      HBDA=     0.0793355 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  7148.5483288 |
|      hbond=     0.0458508        noe=     1.7518199       tDB=    68.2421613 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 28418.9570966       grad=   463.6872940      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     8.2706776      HBDA=     0.0793355 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  7148.5483288 |
|      hbond=     0.0458508        noe=     1.7518199       tDB=    68.2421613 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 29489.6547105       grad=   235.3870854      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     9.4960057      HBDA=     0.0910894 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  8207.6322288 |
|      hbond=     0.0526437        noe=     2.0113585       tDB=    78.3524618 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 29489.6547105       grad=   478.2655116      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=     9.4960057      HBDA=     0.0910894 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  8207.6322288 |
|      hbond=     0.0526437        noe=     2.0113585       tDB=    78.3524618 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 30718.9813990       grad=   271.2679645      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    10.9028755      HBDA=     0.1045846 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  9423.6245439 |
|      hbond=     0.0604431        noe=     2.3093485       tDB=    89.9606807 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 30718.9813990       grad=   496.9662620      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    10.9028755      HBDA=     0.1045846 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=  9423.6245439 |
|      hbond=     0.0604431        noe=     2.3093485       tDB=    89.9606807 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 32130.4338567       grad=   312.5961516      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    12.5181742      HBDA=     0.1200792 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 10819.7671294 |
|      hbond=     0.0693979        noe=     2.6514864       tDB=   103.2886668 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 32130.4338567       grad=   520.7422502      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    12.5181742      HBDA=     0.1200792 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 10819.7671294 |
|      hbond=     0.0693979        noe=     2.6514864       tDB=   103.2886668 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 33751.0008531       grad=   360.1606479      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    14.3727885      HBDA=     0.1378694 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 12422.7560108 |
|      hbond=     0.0796795        noe=     3.0443140       tDB=   118.5912683 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 33751.0008531       grad=   550.6802457      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    14.3727885      HBDA=     0.1378694 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 12422.7560108 |
|      hbond=     0.0796795        noe=     3.0443140       tDB=   118.5912683 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 35611.6605467       grad=   414.8696530      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    16.5021673      HBDA=     0.1582952 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 14263.2333576 |
|      hbond=     0.0914843        noe=     3.4953400       tDB=   136.1609795 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 35611.6605467       grad=   587.9950398      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    16.5021673      HBDA=     0.1582952 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 14263.2333576 |
|      hbond=     0.0914843        noe=     3.4953400       tDB=   136.1609795 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 37747.9826740       grad=   477.7681937      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    18.9470236      HBDA=     0.1817472 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 16376.3830297 |
|      hbond=     0.1050380        noe=     4.0131874       tDB=   156.3337254 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    8 -*
|   E(poten)= 37747.9826739       grad=   477.7681937      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    18.9470236      HBDA=     0.1817472 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 16376.3830296 |
|      hbond=     0.1050380        noe=     4.0131874       tDB=   156.3337254 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 40200.8089896       grad=   550.0580912      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    21.7540946      HBDA=     0.2086737 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 18802.6038041 |
|      hbond=     0.1205998        noe=     4.6077549       tDB=   179.4951397 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 40200.8089896       grad=   690.2195436      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    21.7540946      HBDA=     0.2086737 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 18802.6038041 |
|      hbond=     0.1205998        noe=     4.6077549       tDB=   179.4951397 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 43017.0282573       grad=   633.1207333      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    24.9770438      HBDA=     0.2395895 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 21588.2758180 |
|      hbond=     0.1384671        noe=     5.2904106       tDB=   206.0880055 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 43017.0282573       grad=   758.1652990      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    24.9770438      HBDA=     0.2395895 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 21588.2758180 |
|      hbond=     0.1384671        noe=     5.2904106       tDB=   206.0880055 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 46250.4818374       grad=   728.5437319      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    28.6774827      HBDA=     0.2750855 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 24786.6564770 |
|      hbond=     0.1589814        noe=     6.0742037       tDB=   236.6206843 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 46250.4818374       grad=   839.5845220      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    28.6774827      HBDA=     0.2750855 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 24786.6564770 |
|      hbond=     0.1589814        noe=     6.0742037       tDB=   236.6206843 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 49962.9848328       grad=   838.1510036      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    32.9261626      HBDA=     0.3158405 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 28458.8902963 |
|      hbond=     0.1825352        noe=     6.9741219       tDB=   271.6769536 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 49962.9848328       grad=   936.3757157      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    32.9261626      HBDA=     0.3158405 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 28458.8902963 |
|      hbond=     0.1825352        noe=     6.9741219       tDB=   271.6769536 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 54225.5037723       grad=   964.0375079      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    37.8042935      HBDA=     0.3626333 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 32675.1740996 |
|      hbond=     0.2095784        noe=     8.0073614       tDB=   311.9268834 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    5 -*
|   E(poten)= 54225.5037722       grad=  1050.6535915      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    37.8042935      HBDA=     0.3626333 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 32675.1740994 |
|      hbond=     0.2095784        noe=     8.0073614       tDB=   311.9268834 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 59119.5388195       grad=  1108.6100341      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    43.4051281      HBDA=     0.4163588 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 37516.1241877 |
|      hbond=     0.2406282        noe=     9.1936816       tDB=   358.1399123 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 59119.5388195       grad=  1184.8008717      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    43.4051281      HBDA=     0.4163588 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 37516.1241877 |
|      hbond=     0.2406282        noe=     9.1936816       tDB=   358.1399123 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 64738.6374687       grad=  1274.6318704      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    49.8357660      HBDA=     0.4780439 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 43074.2729732 |
|      hbond=     0.2762781        noe=    10.5557569       tDB=   411.1997278 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 64738.6374687       grad=  1341.5252349      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    49.8357660      HBDA=     0.4780439 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 43074.2729732 |
|      hbond=     0.2762781        noe=    10.5557569       tDB=   411.1997278 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 71190.2255251       grad=  1465.2769216      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    57.2190944      HBDA=     0.5488678 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 49455.8815132 |
|      hbond=     0.3172098        noe=    12.1196331       tDB=   472.1202842 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 71190.2255251       grad=  1523.9245933      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    57.2190944      HBDA=     0.5488678 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 49455.8815132 |
|      hbond=     0.3172098        noe=    12.1196331       tDB=   472.1202842 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 78597.6298594       grad=  1684.1894082      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    65.6963046      HBDA=     0.6301844 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 56782.9384749 |
|      hbond=     0.3642055        noe=    13.9152012       tDB=   542.0665660 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 78597.6298594       grad=  1735.5561611      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    65.6963046      HBDA=     0.6301844 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 56782.9384749 |
|      hbond=     0.3642055        noe=    13.9152012       tDB=   542.0665660 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 87102.4695215       grad=  1935.5545609      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    75.4294688      HBDA=     0.7235484 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 65195.5267863 |
|      hbond=     0.4181638        noe=    15.9767857       tDB=   622.3758458 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 87102.4695215       grad=  1980.5141450      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    75.4294688      HBDA=     0.7235484 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 65195.5267863 |
|      hbond=     0.4181638        noe=    15.9767857       tDB=   622.3758458 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)= 96867.3779005       grad=  2224.1790710      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    86.6046254      HBDA=     0.8307451 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 74854.5165422 |
|      hbond=     0.4801163        noe=    18.3438041       tDB=   714.5831445 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)= 96867.3779005       grad=  2263.5151317      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    86.6046254      HBDA=     0.8307451 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 74854.5165422 |
|      hbond=     0.4801163        noe=    18.3438041       tDB=   714.5831445 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=108078.9474615       grad=  2555.5780482      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    99.4354041      HBDA=     0.9538229 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 85944.4754157 |
|      hbond=     0.5512474        noe=    21.0615078       tDB=   820.4511409 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=108078.9474615       grad=  2589.9883038      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=    99.4354041      HBDA=     0.9538229 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 85944.4754157 |
|      hbond=     0.5512474        noe=    21.0615078       tDB=   820.4511409 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=120951.5695056       grad=  2936.0885998      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   114.1670999      HBDA=     1.0951354 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 98677.4697982 |
|      hbond=     0.6329166        noe=    24.1818445       tDB=   942.0037884 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=120951.5695056       grad=  2966.1907199      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   114.1670999      HBDA=     1.0951354 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot= 98677.4697982 |
|      hbond=     0.6329166        noe=    24.1818445       tDB=   942.0037884 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=135731.3109795       grad=  3372.9843465      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   131.0813768      HBDA=     1.2573837 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=113296.8970137 |
|      hbond=     0.7266855        noe=    27.7644736       tDB=  1081.5651235 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=135731.3109795       grad=  3399.3228577      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   131.0813768      HBDA=     1.2573837 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=113296.8970137 |
|      hbond=     0.7266855        noe=    27.7644736       tDB=  1081.5651235 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=152700.6773098       grad=  3874.6162494      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   150.5015701      HBDA=     1.4436691 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=130082.1979046 |
|      hbond=     0.8343466        noe=    31.8778791       tDB=  1241.8030176 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=152700.6773098       grad=  3897.6696686      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   150.5015701      HBDA=     1.4436691 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=130082.1979046 |
|      hbond=     0.8343466        noe=    31.8778791       tDB=  1241.8030176 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=172184.2126555       grad=  4450.5782045      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   172.7989178      HBDA=     1.6575545 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=149354.3980050 |
|      hbond=     0.9579581        noe=    36.6007058       tDB=  1425.7805915 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=172184.2126555       grad=  4470.7660089      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   172.7989178      HBDA=     1.6575545 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=149354.3980050 |
|      hbond=     0.9579581        noe=    36.6007058       tDB=  1425.7805915 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=194554.2121875       grad=  5111.8757363      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   198.3996906      HBDA=     1.9031267 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=171481.7522872 |
|      hbond=     1.0998831        noe=    42.0232321       tDB=  1637.0150451 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=194554.2121875       grad=  5129.5650359      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   198.3996906      HBDA=     1.9031267 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=171481.7522872 |
|      hbond=     1.0998831        noe=    42.0232321       tDB=  1637.0150451 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=220238.4637765       grad=  5871.1550523      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   227.7933403      HBDA=     2.1850820 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=196887.4095880 |
|      hbond=     1.2628345        noe=    48.2491164       tDB=  1879.5448926 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=220238.4637765       grad=  5886.6666630      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   227.7933403      HBDA=     2.1850820 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=196887.4095880 |
|      hbond=     1.2628345        noe=    48.2491164       tDB=  1879.5448926 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=249727.8966064       grad=  6742.9290064      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   261.5417567      HBDA=     2.5088096 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=226056.9734617 |
|      hbond=     1.4499277        noe=    55.3973858       tDB=  2158.0063422 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=249727.8966064       grad=  6756.5430327      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   261.5417567      HBDA=     2.5088096 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=226056.9734617 |
|      hbond=     1.4499277        noe=    55.3973858       tDB=  2158.0063422 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=283586.3149123       grad=  7743.8649718      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   300.2899629      HBDA=     2.8804988 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=259548.1345000 |
|      hbond=     1.6647406        noe=    63.6047460       tDB=  2477.7215412 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=283586.3149123       grad=  7755.8257852      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   300.2899629      HBDA=     2.8804988 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=259548.1345000 |
|      hbond=     1.6647406        noe=    63.6047460       tDB=  2477.7215412 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=322460.9826094       grad=  8893.0974799      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   344.7792067      HBDA=     3.3072552 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=298001.1312377 |
|      hbond=     1.9113778        noe=    73.0280128       tDB=  2844.8065965 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=322460.9826094       grad=  8903.6181681      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   344.7792067      HBDA=     3.3072552 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=298001.1312377 |
|      hbond=     1.9113778        noe=    73.0280128       tDB=  2844.8065965 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=367095.0678281       grad= 10212.5965781      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   395.8594828      HBDA=     3.7972370 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=342151.0753795 |
|      hbond=     2.1945548        noe=    83.8473537       tDB=  3266.2748975 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=367095.0678281       grad= 10221.8628763      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   395.8594828      HBDA=     3.7972370 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=342151.0753795 |
|      hbond=     2.1945548        noe=    83.8473537       tDB=  3266.2748975 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=418341.8979694       grad= 11727.5888135      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   454.5074181      HBDA=     4.3598119 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=392842.0377724 |
|      hbond=     2.5196867        noe=    96.2696712       tDB=  3750.1846864 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    4 -*
|   E(poten)=418341.8979693       grad= 11735.7625685      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   454.5074181      HBDA=     4.3598119 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=392842.0377723 |
|      hbond=     2.5196867        noe=    96.2696712       tDB=  3750.1846864 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=477181.0811562       grad= 13467.0339349      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   521.8443358      HBDA=     5.0057337 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=451042.9986985 |
|      hbond=     2.8929874        noe=   110.5323680       tDB=  4305.7881101 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=477181.0811562       grad= 13474.2561539      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   521.8443358      HBDA=     5.0057337 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=451042.9986985 |
|      hbond=     2.8929874        noe=   110.5323680       tDB=  4305.7881101 |
*------------------------------------------------------------------------------*
AnnealLoop: current temperature: 0.00
*-- POWELL ------ step=      0 --- stepsize=   0.01000 --- energy evals=    2 -*
|   E(poten)=544737.5066780       grad= 15464.1867218      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   599.1575259      HBDA=     5.7473512 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=517866.6464345 |
|      hbond=     3.3215936        noe=   126.9081274       tDB=  4943.7067226 |
*------------------------------------------------------------------------------*
Powell::step: irregular exit: Line search abandoned: gradient may be incorrect
*-- POWELL ------ step=      1 --- stepsize=   0.01000 --- energy evals=    3 -*
|   E(poten)=544737.5066780       grad= 15470.5802327      ANGL= 10260.8936222 |
|       BOND=  1729.6242086       CDIH=   599.1575259      HBDA=     5.7473512 |
|       IMPR=  9201.5010919        VDW=     0.0000000   eefxpot=517866.6464345 |
|      hbond=     3.3215936        noe=   126.9081274       tDB=  4943.7067226 |
*------------------------------------------------------------------------------*
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
[stdin](1): execfile('./ponderosax.py')
  Entry H atom name         Submitted Coord H atom name
  Start of MODEL    1
    1    H1   SER   1           HT1      SER   1  -9.165  19.197 -14.137
    2    H2   SER   1           HT2      SER   1  -7.986  20.399 -14.303
    3    H3   SER   1           HT3      SER   1  -9.450  20.754 -13.534
    4    HA   SER   1           HA       SER   1  -7.762  20.512 -11.880
    5    HB2  SER   1           HB2      SER   1  -8.936  17.949 -11.293
    6    HB3  SER   1           HB3      SER   1  -9.280  19.516 -10.559
    7    HG   SER   1           HG       SER   1 -10.370  19.457 -12.985
    8    H    GLU   2           H        GLU   2  -7.274  18.678 -14.543
    9    HA   GLU   2           HA       GLU   2  -5.689  16.549 -13.476
   10    HB2  GLU   2           HB2      GLU   2  -5.936  17.703 -16.258
   11    HB3  GLU   2           HB3      GLU   2  -4.916  16.323 -15.874
   12    HG2  GLU   2           HG2      GLU   2  -6.816  15.021 -15.215
   13    HG3  GLU   2           HG3      GLU   2  -7.882  16.415 -15.383
   14    H    PHE   3           H        PHE   3  -3.532  16.418 -13.155
   15    HA   PHE   3           HA       PHE   3  -1.413  17.071 -12.698
   16    HB2  PHE   3           HB2      PHE   3  -1.847  18.819 -15.127
   17    HB3  PHE   3           HB3      PHE   3  -0.286  18.546 -14.361
   18    HD1  PHE   3           HD1      PHE   3  -2.831  17.191 -16.558
   19    HD2  PHE   3           HD2      PHE   3   0.754  16.311 -14.439
   20    HE1  PHE   3           HE1      PHE   3  -2.511  15.182 -17.941
   21    HE2  PHE   3           HE2      PHE   3   1.082  14.303 -15.820
   22    HZ   PHE   3           HZ       PHE   3  -0.552  13.736 -17.575
   23    H    GLY   4           H        GLY   4  -3.545  18.437 -11.329
   24    HA2  GLY   4           HA2      GLY   4  -2.699  21.204 -11.082
   25    HA3  GLY   4           HA3      GLY   4  -4.014  20.431 -10.205
   26    H    SER   5           H        SER   5  -2.746  21.925  -8.582
   27    HA   SER   5           HA       SER   5  -0.731  20.242  -7.245
   28    HB2  SER   5           HB2      SER   5  -0.999  23.260  -7.201
   29    HB3  SER   5           HB3      SER   5   0.179  22.333  -6.271
   30    HG   SER   5           HG       SER   5   0.222  21.674  -8.905
   31    H    MET   6           H        MET   6  -0.977  19.806  -5.098
   32    HA   MET   6           HA       MET   6  -2.924  21.169  -3.482
   33    HB2  MET   6           HB2      MET   6  -4.279  19.163  -2.998
   34    HB3  MET   6           HB3      MET   6  -4.403  19.657  -4.681
   35    HG2  MET   6           HG2      MET   6  -2.695  17.909  -5.224
   36    HG3  MET   6           HG3      MET   6  -2.831  17.352  -3.556
   37    HE1  MET   6           HE1      MET   6  -6.185  18.016  -6.332
   38    HE2  MET   6           HE2      MET   6  -5.245  16.772  -7.157
   39    HE3  MET   6           HE3      MET   6  -4.477  18.287  -6.682
   40    H    ALA   7           H        ALA   7  -2.972  20.233  -1.227
   41    HA   ALA   7           HA       ALA   7  -0.435  18.877  -0.602
   42    HB1  ALA   7           HB1      ALA   7   0.082  20.358   1.123
   43    HB2  ALA   7           HB2      ALA   7  -1.554  21.015   1.177
   44    HB3  ALA   7           HB3      ALA   7  -0.490  21.409  -0.174
   45    H    GLY   8           H        GLY   8  -0.444  17.454   1.108
   46    HA2  GLY   8           HA2      GLY   8  -2.043  17.041   3.204
   47    HA3  GLY   8           HA3      GLY   8  -3.067  16.471   1.893
   48    H    ASN   9           H        ASN   9   0.384  16.161   2.707
   49    HA   ASN   9           HA       ASN   9   0.223  13.313   2.038
   50    HB2  ASN   9           HB2      ASN   9   1.936  14.743   0.905
   51    HB3  ASN   9           HB3      ASN   9   2.692  15.003   2.474
   52   HD21  ASN   9          HD21      ASN   9   4.607  14.037   1.861
   53   HD22  ASN   9          HD22      ASN   9   4.754  12.333   1.616
   54    H    CYS  10           H        CYS  10  -0.077  11.956   3.678
   55    HA   CYS  10           HA       CYS  10   1.532  12.235   6.084
   56    HB2  CYS  10           HB2      CYS  10  -0.381  12.040   7.602
   57    HB3  CYS  10           HB3      CYS  10  -0.516  13.495   6.619
   58    HG   CYS  10           HG       CYS  10  -2.072  10.960   5.168
   59    H    GLY  11           H        GLY  11   1.381  10.283   7.474
   60    HA2  GLY  11           HA2      GLY  11   0.074   7.925   6.736
   61    HA3  GLY  11           HA3      GLY  11   1.649   7.925   5.953
   62    H    ALA  12           H        ALA  12   1.471   5.903   7.556
   63    HA   ALA  12           HA       ALA  12   3.144   6.637   9.823
   64    HB1  ALA  12           HB1      ALA  12   1.330   4.707  10.834
   65    HB2  ALA  12           HB2      ALA  12   0.387   6.028  10.143
   66    HB3  ALA  12           HB3      ALA  12   1.592   6.361  11.384
   67    H    ARG  13           H        ARG  13   4.512   5.019  10.512
   68    HA   ARG  13           HA       ARG  13   4.281   2.305   9.585
   69    HB2  ARG  13           HB2      ARG  13   5.298   3.613   7.639
   70    HB3  ARG  13           HB3      ARG  13   6.697   3.874   8.671
   71    HG2  ARG  13           HG2      ARG  13   6.724   1.295   8.893
   72    HG3  ARG  13           HG3      ARG  13   5.693   1.330   7.462
   73    HD2  ARG  13           HD2      ARG  13   7.956   1.097   6.727
   74    HD3  ARG  13           HD3      ARG  13   7.422   2.732   6.334
   75    HE   ARG  13           HE       ARG  13   8.737   2.597   8.867
   76   HH11  ARG  13          HH11      ARG  13  10.775   3.587   9.079
   77   HH12  ARG  13          HH12      ARG  13  11.684   3.988   7.660
   78   HH21  ARG  13          HH21      ARG  13   9.278   2.765   5.431
   79   HH22  ARG  13          HH22      ARG  13  10.830   3.517   5.579
   80    H    GLY  14           H        GLY  14   5.658   0.904  10.791
   81    HA2  GLY  14           HA2      GLY  14   7.798   1.840  12.390
   82    HA3  GLY  14           HA3      GLY  14   6.337   1.743  13.361
   83    H    ALA  15           H        ALA  15   8.029   0.218  14.413
   84    HA   ALA  15           HA       ALA  15   8.584  -2.304  13.306
   85    HB1  ALA  15           HB1      ALA  15   8.334  -1.531  16.214
   86    HB2  ALA  15           HB2      ALA  15   9.794  -1.426  15.231
   87    HB3  ALA  15           HB3      ALA  15   9.092  -3.001  15.599
   88    H    LEU  16           H        LEU  16   5.881  -1.148  15.254
   89    HA   LEU  16           HA       LEU  16   4.615  -3.774  15.160
   90    HB2  LEU  16           HB2      LEU  16   2.832  -2.622  16.534
   91    HB3  LEU  16           HB3      LEU  16   4.409  -2.752  17.285
   92    HG   LEU  16           HG       LEU  16   4.251  -0.254  15.889
   93   HD11  LEU  16          HD11      LEU  16   1.995  -0.791  17.816
   94   HD12  LEU  16          HD12      LEU  16   1.846  -0.427  16.096
   95   HD13  LEU  16          HD13      LEU  16   2.461   0.797  17.209
   96   HD21  LEU  16          HD21      LEU  16   4.861   0.644  18.016
   97   HD22  LEU  16          HD22      LEU  16   5.706  -0.892  17.821
   98   HD23  LEU  16          HD23      LEU  16   4.279  -0.795  18.852
   99    H    SER  17           H        SER  17   2.775  -4.215  13.971
  100    HA   SER  17           HA       SER  17   2.278  -2.400  11.771
  101    HB2  SER  17           HB2      SER  17   0.666  -4.335  11.136
  102    HB3  SER  17           HB3      SER  17   2.408  -4.628  11.079
  103    HG   SER  17           HG       SER  17   0.536  -5.859  12.563
  104    H    ALA  18           H        ALA  18   0.973  -0.736  12.136
  105    HA   ALA  18           HA       ALA  18  -1.313  -0.970  13.925
  106    HB1  ALA  18           HB1      ALA  18  -1.522   1.419  13.708
  107    HB2  ALA  18           HB2      ALA  18  -0.364   1.439  12.378
  108    HB3  ALA  18           HB3      ALA  18   0.170   1.020  14.005
  109    H    HIS  19           H        HIS  19  -0.660  -1.500  10.730
  110    HA   HIS  19           HA       HIS  19  -3.339  -0.764   9.800
  111    HB2  HIS  19           HB2      HIS  19  -0.836  -1.477   8.264
  112    HB3  HIS  19           HB3      HIS  19  -2.401  -1.195   7.515
  113    HD2  HIS  19           HD2      HIS  19  -3.089   1.428   7.157
  114    HE1  HIS  19           HE1      HIS  19   0.341   3.129   8.919
  115    H    THR  20           H        THR  20  -2.562  -3.199  11.457
  116    HA   THR  20           HA       THR  20  -2.799  -5.443   9.691
  117    HB   THR  20           HB       THR  20  -3.260  -5.419  12.678
  118    HG1  THR  20           HG1      THR  20  -1.216  -4.794  12.672
  119   HG21  THR  20          HG21      THR  20  -2.839  -7.723  12.636
  120   HG22  THR  20          HG22      THR  20  -2.126  -7.657  11.024
  121   HG23  THR  20          HG23      THR  20  -3.867  -7.459  11.227
  122    H    LEU  21           H        LEU  21  -4.603  -5.918   8.646
  123    HA   LEU  21           HA       LEU  21  -7.040  -6.456  10.052
  124    HB2  LEU  21           HB2      LEU  21  -6.851  -4.103   8.210
  125    HB3  LEU  21           HB3      LEU  21  -8.340  -5.029   8.274
  126    HG   LEU  21           HG       LEU  21  -7.053  -3.780  10.704
  127   HD11  LEU  21          HD11      LEU  21  -8.713  -2.020  10.540
  128   HD12  LEU  21          HD12      LEU  21  -9.335  -2.718   9.043
  129   HD13  LEU  21          HD13      LEU  21  -7.704  -2.046   9.093
  130   HD21  LEU  21          HD21      LEU  21  -9.501  -5.366  10.189
  131   HD22  LEU  21          HD22      LEU  21  -9.630  -4.026  11.326
  132   HD23  LEU  21          HD23      LEU  21  -8.458  -5.312  11.608
  133    H    LEU  22           H        LEU  22  -8.675  -7.462   8.561
  134    HA   LEU  22           HA       LEU  22  -7.431  -9.455   7.011
  135    HB2  LEU  22           HB2      LEU  22  -9.544  -9.806   8.152
  136    HB3  LEU  22           HB3      LEU  22 -10.326  -8.620   7.127
  137    HG   LEU  22           HG       LEU  22  -9.909 -10.090   5.168
  138   HD11  LEU  22          HD11      LEU  22  -8.028 -11.357   5.776
  139   HD12  LEU  22          HD12      LEU  22  -9.370 -12.502   5.736
  140   HD13  LEU  22          HD13      LEU  22  -8.776 -11.895   7.282
  141   HD21  LEU  22          HD21      LEU  22 -11.577 -11.819   5.803
  142   HD22  LEU  22          HD22      LEU  22 -12.059 -10.176   6.227
  143   HD23  LEU  22          HD23      LEU  22 -11.452 -11.267   7.474
  144    H    PHE  23           H        PHE  23  -9.404  -6.663   5.904
  145    HA   PHE  23           HA       PHE  23  -8.905  -7.333   3.137
  146    HB2  PHE  23           HB2      PHE  23 -10.306  -4.986   4.427
  147    HB3  PHE  23           HB3      PHE  23 -10.146  -5.186   2.683
  148    HD1  PHE  23           HD1      PHE  23 -11.909  -6.221   5.669
  149    HD2  PHE  23           HD2      PHE  23 -11.263  -7.077   1.550
  150    HE1  PHE  23           HE1      PHE  23 -13.939  -7.610   5.645
  151    HE2  PHE  23           HE2      PHE  23 -13.293  -8.465   1.517
  152    HZ   PHE  23           HZ       PHE  23 -14.634  -8.733   3.566
  153    H    ASP  24           H        ASP  24  -7.743  -5.008   5.453
  154    HA   ASP  24           HA       ASP  24  -5.797  -4.040   3.483
  155    HB2  ASP  24           HB2      ASP  24  -5.514  -2.066   5.090
  156    HB3  ASP  24           HB3      ASP  24  -6.978  -2.110   4.119
  157    H    LEU  25           H        LEU  25  -4.720  -6.055   4.032
  158    HA   LEU  25           HA       LEU  25  -3.703  -6.919   6.396
  159    HB2  LEU  25           HB2      LEU  25  -2.313  -6.835   3.721
  160    HB3  LEU  25           HB3      LEU  25  -1.782  -7.809   5.079
  161    HG   LEU  25           HG       LEU  25  -4.453  -8.098   3.704
  162   HD11  LEU  25          HD11      LEU  25  -2.588  -8.726   2.247
  163   HD12  LEU  25          HD12      LEU  25  -3.560 -10.119   2.721
  164   HD13  LEU  25          HD13      LEU  25  -1.999  -9.828   3.489
  165   HD21  LEU  25          HD21      LEU  25  -3.145  -9.464   6.012
  166   HD22  LEU  25          HD22      LEU  25  -4.243 -10.366   4.968
  167   HD23  LEU  25          HD23      LEU  25  -4.815  -8.931   5.820
  168    HA   PRO  26           HA       PRO  26  -0.802  -4.373   8.521
  169    HB2  PRO  26           HB2      PRO  26   1.512  -6.000   7.997
  170    HB3  PRO  26           HB3      PRO  26   0.555  -5.895   9.474
  171    HG2  PRO  26           HG2      PRO  26   0.417  -7.863   7.279
  172    HG3  PRO  26           HG3      PRO  26  -0.055  -8.035   8.980
  173    HD2  PRO  26           HD2      PRO  26  -1.887  -7.878   7.040
  174    HD3  PRO  26           HD3      PRO  26  -2.151  -7.102   8.614
  175    HA   PRO  27           HA       PRO  27   1.420  -1.492   6.093
  176    HB2  PRO  27           HB2      PRO  27   3.837  -2.042   7.750
  177    HB3  PRO  27           HB3      PRO  27   3.075  -0.501   7.326
  178    HG2  PRO  27           HG2      PRO  27   2.722  -1.564   9.724
  179    HG3  PRO  27           HG3      PRO  27   1.391  -0.748   8.884
  180    HD2  PRO  27           HD2      PRO  27   1.865  -3.666   9.297
  181    HD3  PRO  27           HD3      PRO  27   0.339  -2.765   9.233
  182    H    ALA  28           H        ALA  28   2.543  -4.707   6.212
  183    HA   ALA  28           HA       ALA  28   4.904  -4.611   4.750
  184    HB1  ALA  28           HB1      ALA  28   3.726  -6.904   3.846
  185    HB2  ALA  28           HB2      ALA  28   2.868  -6.627   5.361
  186    HB3  ALA  28           HB3      ALA  28   4.628  -6.755   5.354
  187    H    LEU  29           H        LEU  29   1.527  -4.436   3.649
  188    HA   LEU  29           HA       LEU  29   2.561  -4.116   0.912
  189    HB2  LEU  29           HB2      LEU  29   0.597  -5.783   1.738
  190    HB3  LEU  29           HB3      LEU  29  -0.349  -4.379   1.270
  191    HG   LEU  29           HG       LEU  29   0.585  -4.440  -0.971
  192   HD11  LEU  29          HD11      LEU  29   2.631  -5.286  -1.201
  193   HD12  LEU  29          HD12      LEU  29   1.871  -6.877  -1.184
  194   HD13  LEU  29          HD13      LEU  29   2.514  -6.191   0.308
  195   HD21  LEU  29          HD21      LEU  29  -0.053  -7.159  -1.148
  196   HD22  LEU  29          HD22      LEU  29  -1.127  -5.783  -1.395
  197   HD23  LEU  29          HD23      LEU  29  -1.002  -6.530   0.198
  198    H    LEU  30           H        LEU  30  -0.489  -2.911   2.346
  199    HA   LEU  30           HA       LEU  30  -0.456  -0.549   0.840
  200    HB2  LEU  30           HB2      LEU  30  -2.239  -1.806   2.605
  201    HB3  LEU  30           HB3      LEU  30  -1.949  -0.217   3.288
  202    HG   LEU  30           HG       LEU  30  -2.990  -0.814   0.517
  203   HD11  LEU  30          HD11      LEU  30  -4.474  -1.039   2.619
  204   HD12  LEU  30          HD12      LEU  30  -5.068  -0.101   1.248
  205   HD13  LEU  30          HD13      LEU  30  -4.403   0.722   2.657
  206   HD21  LEU  30          HD21      LEU  30  -3.223   1.928   1.337
  207   HD22  LEU  30          HD22      LEU  30  -2.476   1.254  -0.111
  208   HD23  LEU  30          HD23      LEU  30  -1.532   1.425   1.369
  209    H    GLY  31           H        GLY  31   0.427  -0.987   4.287
  210    HA2  GLY  31           HA2      GLY  31   0.845   1.728   4.843
  211    HA3  GLY  31           HA3      GLY  31   1.585   0.399   5.713
  212    H    GLU  32           H        GLU  32   3.316  -0.697   3.953
  213    HA   GLU  32           HA       GLU  32   5.412   1.229   3.919
  214    HB2  GLU  32           HB2      GLU  32   5.690  -1.202   4.383
  215    HB3  GLU  32           HB3      GLU  32   5.405  -1.510   2.672
  216    HG2  GLU  32           HG2      GLU  32   7.544   0.418   3.390
  217    HG3  GLU  32           HG3      GLU  32   7.840  -1.293   3.672
  218    H    LEU  33           H        LEU  33   3.514  -0.299   1.308
  219    HA   LEU  33           HA       LEU  33   5.081   0.846  -0.750
  220    HB2  LEU  33           HB2      LEU  33   2.265  -0.243  -0.831
  221    HB3  LEU  33           HB3      LEU  33   3.158   0.298  -2.245
  222    HG   LEU  33           HG       LEU  33   4.035  -1.942  -0.419
  223   HD11  LEU  33          HD11      LEU  33   2.755  -2.058  -3.146
  224   HD12  LEU  33          HD12      LEU  33   2.007  -2.538  -1.622
  225   HD13  LEU  33          HD13      LEU  33   3.395  -3.430  -2.244
  226   HD21  LEU  33          HD21      LEU  33   6.015  -1.456  -1.363
  227   HD22  LEU  33          HD22      LEU  33   5.285  -0.528  -2.671
  228   HD23  LEU  33          HD23      LEU  33   5.343  -2.288  -2.764
  229    H    CYS  34           H        CYS  34   2.142   2.029   0.884
  230    HA   CYS  34           HA       CYS  34   1.890   4.226  -0.936
  231    HB2  CYS  34           HB2      CYS  34   0.114   5.026   0.431
  232    HB3  CYS  34           HB3      CYS  34  -0.019   3.272   0.390
  233    HG   CYS  34           HG       CYS  34   0.695   2.803   2.930
  234    H    ALA  35           H        ALA  35   3.544   3.749   2.128
  235    HA   ALA  35           HA       ALA  35   4.045   6.583   2.459
  236    HB1  ALA  35           HB1      ALA  35   4.096   4.302   4.140
  237    HB2  ALA  35           HB2      ALA  35   4.234   6.005   4.582
  238    HB3  ALA  35           HB3      ALA  35   5.682   5.071   4.203
  239    H    VAL  36           H        VAL  36   6.158   3.732   1.989
  240    HA   VAL  36           HA       VAL  36   8.532   5.239   1.744
  241    HB   VAL  36           HB       VAL  36   7.886   2.417   0.896
  242   HG11  VAL  36          HG11      VAL  36  10.021   2.038   0.188
  243   HG12  VAL  36          HG12      VAL  36  10.704   3.307   1.207
  244   HG13  VAL  36          HG13      VAL  36   9.871   3.729  -0.290
  245   HG21  VAL  36          HG21      VAL  36   7.828   2.780   3.282
  246   HG22  VAL  36          HG22      VAL  36   9.402   3.574   3.233
  247   HG23  VAL  36          HG23      VAL  36   9.270   1.854   2.864
  248    H    LEU  37           H        LEU  37   6.383   3.882  -0.765
  249    HA   LEU  37           HA       LEU  37   8.067   4.766  -2.893
  250    HB2  LEU  37           HB2      LEU  37   5.150   4.003  -3.003
  251    HB3  LEU  37           HB3      LEU  37   6.218   4.200  -4.386
  252    HG   LEU  37           HG       LEU  37   6.429   2.068  -2.258
  253   HD11  LEU  37          HD11      LEU  37   4.666   1.497  -3.675
  254   HD12  LEU  37          HD12      LEU  37   6.055   0.614  -4.309
  255   HD13  LEU  37          HD13      LEU  37   5.505   2.086  -5.109
  256   HD21  LEU  37          HD21      LEU  37   8.645   2.404  -2.834
  257   HD22  LEU  37          HD22      LEU  37   8.253   2.884  -4.484
  258   HD23  LEU  37          HD23      LEU  37   8.143   1.190  -4.011
  259    H    ASP  38           H        ASP  38   5.744   6.331  -0.930
  260    HA   ASP  38           HA       ASP  38   4.803   8.311  -2.665
  261    HB2  ASP  38           HB2      ASP  38   3.812   7.983  -0.462
  262    HB3  ASP  38           HB3      ASP  38   5.319   8.452   0.320
  263    H    SER  39           H        SER  39   7.765   8.091  -0.793
  264    HA   SER  39           HA       SER  39   8.629  10.756  -1.518
  265    HB2  SER  39           HB2      SER  39  10.653  10.227  -0.239
  266    HB3  SER  39           HB3      SER  39   9.208   9.823   0.686
  267    HG   SER  39           HG       SER  39   9.655   7.621  -0.448
  268    H    CYS  40           H        CYS  40   8.382   8.068  -3.276
  269    HA   CYS  40           HA       CYS  40  10.911   7.662  -4.428
  270    HB2  CYS  40           HB2      CYS  40   9.118   6.046  -4.681
  271    HB3  CYS  40           HB3      CYS  40   8.163   7.211  -5.599
  272    HG   CYS  40           HG       CYS  40   9.107   5.352  -7.399
  273    H    ASP  41           H        ASP  41  11.889   8.434  -6.211
  274    HA   ASP  41           HA       ASP  41  10.673  10.695  -7.623
  275    HB2  ASP  41           HB2      ASP  41  12.364  11.365  -5.769
  276    HB3  ASP  41           HB3      ASP  41  13.588  10.744  -6.874
  277    H    GLY  42           H        GLY  42  10.654   8.166  -8.572
  278    HA2  GLY  42           HA2      GLY  42  10.997   7.377 -10.771
  279    HA3  GLY  42           HA3      GLY  42  12.434   8.380 -10.883
  280    H    ALA  43           H        ALA  43  13.015   7.130  -8.037
  281    HA   ALA  43           HA       ALA  43  14.905   5.239  -8.928
  282    HB1  ALA  43           HB1      ALA  43  15.066   6.512  -6.803
  283    HB2  ALA  43           HB2      ALA  43  15.325   4.779  -6.604
  284    HB3  ALA  43           HB3      ALA  43  13.784   5.498  -6.140
  285    H    LEU  44           H        LEU  44  11.700   4.837  -7.489
  286    HA   LEU  44           HA       LEU  44  11.785   1.982  -8.220
  287    HB2  LEU  44           HB2      LEU  44   9.839   3.135  -6.236
  288    HB3  LEU  44           HB3      LEU  44  10.336   1.469  -6.436
  289    HG   LEU  44           HG       LEU  44  12.702   2.713  -5.739
  290   HD11  LEU  44          HD11      LEU  44  12.345   4.202  -3.977
  291   HD12  LEU  44          HD12      LEU  44  10.637   3.785  -3.845
  292   HD13  LEU  44          HD13      LEU  44  11.210   4.734  -5.218
  293   HD21  LEU  44          HD21      LEU  44  10.645   1.186  -4.178
  294   HD22  LEU  44          HD22      LEU  44  12.170   1.699  -3.454
  295   HD23  LEU  44          HD23      LEU  44  12.173   0.619  -4.848
  296    H    GLY  45           H        GLY  45  10.186   5.000  -8.569
  297    HA2  GLY  45           HA2      GLY  45   8.640   5.663 -10.155
  298    HA3  GLY  45           HA3      GLY  45   8.535   3.994 -10.697
  299    H    TRP  46           H        TRP  46   6.993   6.473  -8.921
  300    HA   TRP  46           HA       TRP  46   5.437   5.094  -7.089
  301    HB2  TRP  46           HB2      TRP  46   3.641   6.879  -7.636
  302    HB3  TRP  46           HB3      TRP  46   5.202   7.407  -6.992
  303    HD1  TRP  46           HD1      TRP  46   3.102   7.473 -10.200
  304    HE1  TRP  46           HE1      TRP  46   4.075   9.258 -11.779
  305    HE3  TRP  46           HE3      TRP  46   7.339   8.646  -7.591
  306    HZ2  TRP  46           HZ2      TRP  46   6.337  10.940 -11.902
  307    HZ3  TRP  46           HZ3      TRP  46   8.850  10.356  -8.505
  308    HH2  TRP  46           HH2      TRP  46   8.360  11.478 -10.617
  309    H    ARG  47           H        ARG  47   4.762   5.599 -10.543
  310    HA   ARG  47           HA       ARG  47   2.426   3.904 -10.450
  311    HB2  ARG  47           HB2      ARG  47   2.290   4.250 -12.878
  312    HB3  ARG  47           HB3      ARG  47   2.377   5.766 -12.009
  313    HG2  ARG  47           HG2      ARG  47   4.773   5.918 -12.570
  314    HG3  ARG  47           HG3      ARG  47   4.631   4.409 -13.476
  315    HD2  ARG  47           HD2      ARG  47   2.989   5.453 -14.956
  316    HD3  ARG  47           HD3      ARG  47   3.122   6.959 -14.047
  317    HE   ARG  47           HE       ARG  47   5.675   6.214 -14.928
  318   HH11  ARG  47          HH11      ARG  47   6.626   7.227 -16.736
  319   HH12  ARG  47          HH12      ARG  47   5.622   8.038 -17.887
  320   HH21  ARG  47          HH21      ARG  47   2.633   7.315 -16.213
  321   HH22  ARG  47          HH22      ARG  47   3.342   8.090 -17.591
  322    H    GLY  48           H        GLY  48   5.586   3.108 -10.296
  323    HA2  GLY  48           HA2      GLY  48   6.020   1.312 -12.398
  324    HA3  GLY  48           HA3      GLY  48   6.764   1.202 -10.812
  325    H    LEU  49           H        LEU  49   4.528   0.681  -9.223
  326    HA   LEU  49           HA       LEU  49   4.158  -2.096  -9.790
  327    HB2  LEU  49           HB2      LEU  49   2.843  -0.344  -7.713
  328    HB3  LEU  49           HB3      LEU  49   2.775  -2.096  -7.753
  329    HG   LEU  49           HG       LEU  49   5.268  -0.428  -7.336
  330   HD11  LEU  49          HD11      LEU  49   3.642  -2.140  -5.464
  331   HD12  LEU  49          HD12      LEU  49   3.857  -0.391  -5.394
  332   HD13  LEU  49          HD13      LEU  49   5.226  -1.461  -5.091
  333   HD21  LEU  49          HD21      LEU  49   5.754  -2.484  -8.561
  334   HD22  LEU  49          HD22      LEU  49   4.911  -3.426  -7.332
  335   HD23  LEU  49          HD23      LEU  49   6.387  -2.554  -6.918
  336    H    ALA  50           H        ALA  50   2.036   0.753  -9.870
  337    HA   ALA  50           HA       ALA  50  -0.346  -0.594 -10.569
  338    HB1  ALA  50           HB1      ALA  50  -1.210   1.584 -11.176
  339    HB2  ALA  50           HB2      ALA  50   0.422   2.252 -11.192
  340    HB3  ALA  50           HB3      ALA  50  -0.287   1.693  -9.678
  341    H    GLU  51           H        GLU  51   2.202   0.807 -12.526
  342    HA   GLU  51           HA       GLU  51   0.972   0.739 -15.018
  343    HB2  GLU  51           HB2      GLU  51   3.061   1.963 -14.549
  344    HB3  GLU  51           HB3      GLU  51   3.912   0.436 -14.366
  345    HG2  GLU  51           HG2      GLU  51   3.468  -0.102 -16.706
  346    HG3  GLU  51           HG3      GLU  51   2.605   1.425 -16.893
  347    H    ARG  52           H        ARG  52   2.936  -1.672 -13.312
  348    HA   ARG  52           HA       ARG  52   3.097  -3.569 -15.377
  349    HB2  ARG  52           HB2      ARG  52   3.710  -3.470 -12.534
  350    HB3  ARG  52           HB3      ARG  52   3.108  -5.047 -13.023
  351    HG2  ARG  52           HG2      ARG  52   5.416  -5.214 -13.262
  352    HG3  ARG  52           HG3      ARG  52   4.834  -4.930 -14.903
  353    HD2  ARG  52           HD2      ARG  52   5.412  -2.469 -13.459
  354    HD3  ARG  52           HD3      ARG  52   6.817  -3.519 -13.611
  355    HE   ARG  52           HE       ARG  52   5.750  -3.461 -16.119
  356   HH11  ARG  52          HH11      ARG  52   6.408  -2.005 -17.745
  357   HH12  ARG  52          HH12      ARG  52   7.081  -0.473 -17.299
  358   HH21  ARG  52          HH21      ARG  52   6.806  -1.038 -13.854
  359   HH22  ARG  52          HH22      ARG  52   7.307   0.080 -15.079
  360    H    LEU  53           H        LEU  53   0.699  -3.161 -12.776
  361    HA   LEU  53           HA       LEU  53  -0.739  -5.520 -13.462
  362    HB2  LEU  53           HB2      LEU  53  -0.933  -4.492 -11.239
  363    HB3  LEU  53           HB3      LEU  53  -1.720  -3.092 -11.954
  364    HG   LEU  53           HG       LEU  53  -3.605  -4.514 -12.665
  365   HD11  LEU  53          HD11      LEU  53  -3.669  -6.822 -11.511
  366   HD12  LEU  53          HD12      LEU  53  -1.913  -6.665 -11.447
  367   HD13  LEU  53          HD13      LEU  53  -2.744  -6.644 -13.002
  368   HD21  LEU  53          HD21      LEU  53  -4.439  -3.827 -10.723
  369   HD22  LEU  53          HD22      LEU  53  -2.860  -3.921  -9.942
  370   HD23  LEU  53          HD23      LEU  53  -3.891  -5.349 -10.022
  371    H    SER  54           H        SER  54  -1.043  -2.127 -14.389
  372    HA   SER  54           HA       SER  54  -2.161  -1.072 -16.061
  373    HB2  SER  54           HB2      SER  54  -2.122  -3.841 -17.279
  374    HB3  SER  54           HB3      SER  54  -2.622  -2.386 -18.140
  375    HG   SER  54           HG       SER  54  -0.140  -2.338 -16.852
  376    H    SER  55           H        SER  55  -3.798  -1.445 -14.002
  377    HA   SER  55           HA       SER  55  -6.143  -2.929 -14.483
  378    HB2  SER  55           HB2      SER  55  -7.142  -1.548 -12.695
  379    HB3  SER  55           HB3      SER  55  -5.543  -2.142 -12.249
  380    HG   SER  55           HG       SER  55  -6.014   0.164 -11.843
  381    H    SER  56           H        SER  56  -5.261   0.392 -15.314
  382    HA   SER  56           HA       SER  56  -7.324   0.451 -17.328
  383    HB2  SER  56           HB2      SER  56  -8.604   1.193 -15.375
  384    HB3  SER  56           HB3      SER  56  -7.401   2.437 -15.040
  385    HG   SER  56           HG       SER  56  -9.503   2.760 -16.474
  386    H    TRP  57           H        TRP  57  -6.955   1.999 -18.919
  387    HA   TRP  57           HA       TRP  57  -4.259   2.869 -19.204
  388    HB2  TRP  57           HB2      TRP  57  -6.748   3.397 -20.834
  389    HB3  TRP  57           HB3      TRP  57  -5.162   4.018 -21.277
  390    HD1  TRP  57           HD1      TRP  57  -4.122   0.886 -20.050
  391    HE1  TRP  57           HE1      TRP  57  -4.086  -0.953 -21.849
  392    HE3  TRP  57           HE3      TRP  57  -7.063   3.138 -23.576
  393    HZ2  TRP  57           HZ2      TRP  57  -5.162  -1.393 -24.422
  394    HZ3  TRP  57           HZ3      TRP  57  -7.511   1.941 -25.678
  395    HH2  TRP  57           HH2      TRP  57  -6.579  -0.278 -26.090
  396    H    LEU  58           H        LEU  58  -7.208   4.415 -18.145
  397    HA   LEU  58           HA       LEU  58  -6.021   7.069 -18.239
  398    HB2  LEU  58           HB2      LEU  58  -8.724   6.152 -17.253
  399    HB3  LEU  58           HB3      LEU  58  -8.208   7.823 -17.369
  400    HG   LEU  58           HG       LEU  58  -8.515   5.935 -19.709
  401   HD11  LEU  58          HD11      LEU  58 -10.248   8.178 -19.822
  402   HD12  LEU  58          HD12      LEU  58 -10.452   7.406 -18.250
  403   HD13  LEU  58          HD13      LEU  58 -10.665   6.468 -19.729
  404   HD21  LEU  58          HD21      LEU  58  -7.627   8.787 -19.465
  405   HD22  LEU  58          HD22      LEU  58  -8.390   8.196 -20.941
  406   HD23  LEU  58          HD23      LEU  58  -6.891   7.464 -20.369
  407    H    ASP  59           H        ASP  59  -5.713   4.556 -16.209
  408    HA   ASP  59           HA       ASP  59  -6.152   5.594 -13.636
  409    HB2  ASP  59           HB2      ASP  59  -5.750   3.196 -14.124
  410    HB3  ASP  59           HB3      ASP  59  -4.068   3.567 -14.477
  411    H    VAL  60           H        VAL  60  -3.360   5.813 -15.784
  412    HA   VAL  60           HA       VAL  60  -1.509   6.825 -13.944
  413    HB   VAL  60           HB       VAL  60  -0.282   7.715 -15.905
  414   HG11  VAL  60          HG11      VAL  60  -0.387   5.314 -17.113
  415   HG12  VAL  60          HG12      VAL  60  -1.188   4.925 -15.591
  416   HG13  VAL  60          HG13      VAL  60   0.442   5.599 -15.582
  417   HG21  VAL  60          HG21      VAL  60  -1.089   7.530 -18.110
  418   HG22  VAL  60          HG22      VAL  60  -2.423   8.231 -17.195
  419   HG23  VAL  60          HG23      VAL  60  -2.447   6.518 -17.619
  420    H    ASP  61           H        ASP  61  -4.114   8.449 -15.607
  421    HA   ASP  61           HA       ASP  61  -3.172  11.104 -15.373
  422    HB2  ASP  61           HB2      ASP  61  -5.083  10.472 -16.806
  423    HB3  ASP  61           HB3      ASP  61  -6.038  10.118 -15.369
  424    H    HIS  62           H        HIS  62  -5.190   9.121 -13.247
  425    HA   HIS  62           HA       HIS  62  -5.429  11.135 -11.245
  426    HB2  HIS  62           HB2      HIS  62  -6.974   9.073 -11.800
  427    HB3  HIS  62           HB3      HIS  62  -5.922   8.249 -10.652
  428    HD2  HIS  62           HD2      HIS  62  -6.568   8.622  -8.059
  429    HE1  HIS  62           HE1      HIS  62  -9.281  11.808  -8.550
  430    H    ILE  63           H        ILE  63  -3.079   8.713 -11.976
  431    HA   ILE  63           HA       ILE  63  -2.015   8.219  -9.434
  432    HB   ILE  63           HB       ILE  63  -0.690   8.191 -12.143
  433   HG12  ILE  63          HG12      ILE  63  -1.414   5.932 -10.261
  434   HG13  ILE  63          HG13      ILE  63  -2.432   6.472 -11.596
  435   HG21  ILE  63          HG21      ILE  63   0.854   6.673 -10.364
  436   HG22  ILE  63          HG22      ILE  63   0.591   8.230  -9.577
  437   HG23  ILE  63          HG23      ILE  63   1.311   8.163 -11.186
  438   HD11  ILE  63          HD11      ILE  63  -0.172   4.692 -11.607
  439   HD12  ILE  63          HD12      ILE  63   0.053   6.016 -12.749
  440   HD13  ILE  63          HD13      ILE  63  -1.379   4.991 -12.857
  441    H    GLU  64           H        GLU  64  -1.302  10.789 -11.755
  442    HA   GLU  64           HA       GLU  64   0.770  12.001 -10.255
  443    HB2  GLU  64           HB2      GLU  64  -1.086  13.078 -12.383
  444    HB3  GLU  64           HB3      GLU  64   0.214  14.027 -11.677
  445    HG2  GLU  64           HG2      GLU  64   0.623  11.400 -13.085
  446    HG3  GLU  64           HG3      GLU  64   0.765  12.974 -13.863
  447    H    LYS  65           H        LYS  65  -2.714  12.311 -10.226
  448    HA   LYS  65           HA       LYS  65  -2.970  14.724  -8.819
  449    HB2  LYS  65           HB2      LYS  65  -4.792  12.348  -9.117
  450    HB3  LYS  65           HB3      LYS  65  -5.277  13.836  -8.316
  451    HG2  LYS  65           HG2      LYS  65  -4.919  15.094 -10.357
  452    HG3  LYS  65           HG3      LYS  65  -4.342  13.639 -11.172
  453    HD2  LYS  65           HD2      LYS  65  -6.532  12.597 -10.865
  454    HD3  LYS  65           HD3      LYS  65  -7.108  14.034 -10.037
  455    HE2  LYS  65           HE2      LYS  65  -6.762  15.353 -12.056
  456    HE3  LYS  65           HE3      LYS  65  -6.141  13.928 -12.889
  457    HZ1  LYS  65           HZ1      LYS  65  -8.814  14.757 -12.579
  458    HZ2  LYS  65           HZ2      LYS  65  -8.623  13.252 -11.831
  459    HZ3  LYS  65           HZ3      LYS  65  -8.208  13.444 -13.462
  460    H    GLU  66           H        GLU  66  -3.085  11.360  -7.464
  461    HA   GLU  66           HA       GLU  66  -3.254  12.559  -4.814
  462    HB2  GLU  66           HB2      GLU  66  -3.114   9.582  -5.184
  463    HB3  GLU  66           HB3      GLU  66  -3.863  10.521  -3.907
  464    HG2  GLU  66           HG2      GLU  66  -5.529  11.344  -5.598
  465    HG3  GLU  66           HG3      GLU  66  -4.869  10.143  -6.710
  466    H    VAL  67           H        VAL  67  -0.676  11.830  -6.756
  467    HA   VAL  67           HA       VAL  67   1.082  10.452  -5.105
  468    HB   VAL  67           HB       VAL  67   1.483  11.167  -7.514
  469   HG11  VAL  67          HG11      VAL  67   1.180  13.491  -7.516
  470   HG12  VAL  67          HG12      VAL  67   2.920  13.261  -7.688
  471   HG13  VAL  67          HG13      VAL  67   2.241  13.719  -6.125
  472   HG21  VAL  67          HG21      VAL  67   3.511  11.128  -5.338
  473   HG22  VAL  67          HG22      VAL  67   4.033  11.539  -6.973
  474   HG23  VAL  67          HG23      VAL  67   3.246   9.992  -6.660
  475    H    ASP  68           H        ASP  68   0.100  13.819  -4.951
  476    HA   ASP  68           HA       ASP  68   2.040  14.423  -2.863
  477    HB2  ASP  68           HB2      ASP  68  -0.084  16.085  -4.226
  478    HB3  ASP  68           HB3      ASP  68   0.859  16.680  -2.863
  479    H    GLN  69           H        GLN  69  -0.868  12.892  -2.980
  480    HA   GLN  69           HA       GLN  69  -1.787  13.902  -0.373
  481    HB2  GLN  69           HB2      GLN  69  -3.287  12.287  -2.442
  482    HB3  GLN  69           HB3      GLN  69  -3.946  12.850  -0.915
  483    HG2  GLN  69           HG2      GLN  69  -2.995  14.579  -3.189
  484    HG3  GLN  69           HG3      GLN  69  -4.670  14.264  -2.741
  485   HE21  GLN  69          HE21      GLN  69  -5.108  14.776  -0.341
  486   HE22  GLN  69          HE22      GLN  69  -4.495  16.294   0.212
  487    H    GLY  70           H        GLY  70   0.391  11.850  -0.927
  488    HA2  GLY  70           HA2      GLY  70   0.977  10.217   0.735
  489    HA3  GLY  70           HA3      GLY  70  -0.725   9.829   0.896
  490    H    LYS  71           H        LYS  71   0.421  10.174  -2.311
  491    HA   LYS  71           HA       LYS  71   1.390   8.695  -3.822
  492    HB2  LYS  71           HB2      LYS  71   2.340   7.162  -2.261
  493    HB3  LYS  71           HB3      LYS  71   0.753   6.593  -1.764
  494    HG2  LYS  71           HG2      LYS  71   1.843   4.927  -3.131
  495    HG3  LYS  71           HG3      LYS  71   0.434   5.575  -3.974
  496    HD2  LYS  71           HD2      LYS  71   2.299   5.332  -5.521
  497    HD3  LYS  71           HD3      LYS  71   1.924   7.041  -5.284
  498    HE2  LYS  71           HE2      LYS  71   3.811   6.291  -3.326
  499    HE3  LYS  71           HE3      LYS  71   4.375   5.673  -4.873
  500    HZ1  LYS  71           HZ1      LYS  71   3.727   8.483  -4.186
  501    HZ2  LYS  71           HZ2      LYS  71   3.987   7.956  -5.771
  502    HZ3  LYS  71           HZ3      LYS  71   5.233   7.845  -4.631
  503    H    SER  72           H        SER  72   0.469   7.844  -5.589
  504    HA   SER  72           HA       SER  72  -2.361   7.071  -5.458
  505    HB2  SER  72           HB2      SER  72  -1.785   9.434  -6.394
  506    HB3  SER  72           HB3      SER  72  -1.265   8.544  -7.816
  507    HG   SER  72           HG       SER  72  -3.334   7.705  -8.027
  508    H    GLY  73           H        GLY  73   0.806   6.663  -6.857
  509    HA2  GLY  73           HA2      GLY  73   0.215   5.018  -9.022
  510    HA3  GLY  73           HA3      GLY  73   1.696   4.926  -8.067
  511    H    THR  74           H        THR  74   1.296   3.840  -5.835
  512    HA   THR  74           HA       THR  74   0.097   1.279  -6.425
  513    HB   THR  74           HB       THR  74   1.580   2.088  -3.918
  514    HG1  THR  74           HG1      THR  74   2.550   1.995  -6.329
  515   HG21  THR  74          HG21      THR  74   0.113  -0.190  -4.477
  516   HG22  THR  74          HG22      THR  74   1.371  -0.045  -3.250
  517   HG23  THR  74          HG23      THR  74   1.768  -0.666  -4.854
  518    H    ARG  75           H        ARG  75  -0.382   3.988  -4.205
  519    HA   ARG  75           HA       ARG  75  -2.184   2.765  -2.439
  520    HB2  ARG  75           HB2      ARG  75  -1.045   4.963  -2.049
  521    HB3  ARG  75           HB3      ARG  75  -2.140   5.683  -3.215
  522    HG2  ARG  75           HG2      ARG  75  -4.041   5.124  -1.835
  523    HG3  ARG  75           HG3      ARG  75  -2.993   4.320  -0.671
  524    HD2  ARG  75           HD2      ARG  75  -1.858   6.454  -0.242
  525    HD3  ARG  75           HD3      ARG  75  -2.939   7.249  -1.387
  526    HE   ARG  75           HE       ARG  75  -3.566   6.395   1.306
  527   HH11  ARG  75          HH11      ARG  75  -5.595   7.012   2.140
  528   HH12  ARG  75          HH12      ARG  75  -6.797   7.659   1.075
  529   HH21  ARG  75          HH21      ARG  75  -4.799   7.417  -1.788
  530   HH22  ARG  75          HH22      ARG  75  -6.344   7.891  -1.166
  531    H    GLU  76           H        GLU  76  -2.833   4.696  -5.368
  532    HA   GLU  76           HA       GLU  76  -5.642   4.583  -5.169
  533    HB2  GLU  76           HB2      GLU  76  -4.515   6.196  -6.614
  534    HB3  GLU  76           HB3      GLU  76  -3.897   4.894  -7.627
  535    HG2  GLU  76           HG2      GLU  76  -6.245   4.303  -8.185
  536    HG3  GLU  76           HG3      GLU  76  -6.773   5.707  -7.258
  537    H    LEU  77           H        LEU  77  -3.292   2.483  -6.742
  538    HA   LEU  77           HA       LEU  77  -5.085   0.823  -8.121
  539    HB2  LEU  77           HB2      LEU  77  -2.656   0.867  -8.515
  540    HB3  LEU  77           HB3      LEU  77  -2.385   0.159  -6.934
  541    HG   LEU  77           HG       LEU  77  -3.599  -1.878  -7.678
  542   HD11  LEU  77          HD11      LEU  77  -4.078  -0.169 -10.003
  543   HD12  LEU  77          HD12      LEU  77  -4.973  -1.574  -9.416
  544   HD13  LEU  77          HD13      LEU  77  -3.528  -1.796 -10.403
  545   HD21  LEU  77          HD21      LEU  77  -1.014  -0.949  -8.498
  546   HD22  LEU  77          HD22      LEU  77  -1.682  -2.028  -9.723
  547   HD23  LEU  77          HD23      LEU  77  -1.528  -2.577  -8.054
  548    H    LEU  78           H        LEU  78  -3.664   0.518  -4.875
  549    HA   LEU  78           HA       LEU  78  -5.022  -1.902  -4.237
  550    HB2  LEU  78           HB2      LEU  78  -3.736   0.166  -2.439
  551    HB3  LEU  78           HB3      LEU  78  -4.275  -1.418  -1.907
  552    HG   LEU  78           HG       LEU  78  -2.082  -0.888  -3.922
  553   HD11  LEU  78          HD11      LEU  78  -1.869  -1.999  -1.131
  554   HD12  LEU  78          HD12      LEU  78  -1.562  -0.314  -1.549
  555   HD13  LEU  78          HD13      LEU  78  -0.555  -1.590  -2.233
  556   HD21  LEU  78          HD21      LEU  78  -3.643  -3.247  -3.331
  557   HD22  LEU  78          HD22      LEU  78  -1.935  -3.507  -2.979
  558   HD23  LEU  78          HD23      LEU  78  -2.433  -2.982  -4.588
  559    H    TRP  79           H        TRP  79  -5.691   1.504  -3.705
  560    HA   TRP  79           HA       TRP  79  -7.985   1.116  -2.035
  561    HB2  TRP  79           HB2      TRP  79  -6.375   3.166  -2.265
  562    HB3  TRP  79           HB3      TRP  79  -7.463   3.643  -3.560
  563    HD1  TRP  79           HD1      TRP  79  -9.706   4.772  -2.884
  564    HE1  TRP  79           HE1      TRP  79 -10.781   5.431  -0.639
  565    HE3  TRP  79           HE3      TRP  79  -6.534   2.318   0.285
  566    HZ2  TRP  79           HZ2      TRP  79 -10.336   4.974   2.111
  567    HZ3  TRP  79           HZ3      TRP  79  -6.925   2.483   2.709
  568    HH2  TRP  79           HH2      TRP  79  -8.788   3.785   3.602
  569    H    SER  80           H        SER  80  -7.602   0.648  -5.326
  570    HA   SER  80           HA       SER  80  -9.846   1.863  -6.464
  571    HB2  SER  80           HB2      SER  80  -8.399  -0.674  -7.232
  572    HB3  SER  80           HB3      SER  80  -9.663   0.064  -8.216
  573    HG   SER  80           HG       SER  80  -7.455   1.594  -7.357
  574    H    TRP  81           H        TRP  81  -9.617  -1.303  -4.841
  575    HA   TRP  81           HA       TRP  81 -12.413  -1.831  -5.428
  576    HB2  TRP  81           HB2      TRP  81 -10.228  -3.371  -4.056
  577    HB3  TRP  81           HB3      TRP  81 -11.910  -3.867  -3.884
  578    HD1  TRP  81           HD1      TRP  81  -8.987  -4.109  -6.201
  579    HE1  TRP  81           HE1      TRP  81  -9.663  -5.379  -8.335
  580    HE3  TRP  81           HE3      TRP  81 -14.057  -4.168  -5.538
  581    HZ2  TRP  81           HZ2      TRP  81 -12.034  -6.285  -9.575
  582    HZ3  TRP  81           HZ3      TRP  81 -15.457  -5.256  -7.245
  583    HH2  TRP  81           HH2      TRP  81 -14.465  -6.293  -9.220
  584    H    ALA  82           H        ALA  82 -11.004  -2.520  -2.288
  585    HA   ALA  82           HA       ALA  82 -13.066  -0.820  -1.049
  586    HB1  ALA  82           HB1      ALA  82 -13.531  -2.866  -0.142
  587    HB2  ALA  82           HB2      ALA  82 -12.304  -2.339   1.009
  588    HB3  ALA  82           HB3      ALA  82 -11.871  -3.438  -0.300
  589    H    GLN  83           H        GLN  83 -10.207  -2.145   0.474
  590    HA   GLN  83           HA       GLN  83  -9.159   0.584   0.823
  591    HB2  GLN  83           HB2      GLN  83  -8.857  -1.824   2.640
  592    HB3  GLN  83           HB3      GLN  83  -8.036  -0.285   2.875
  593    HG2  GLN  83           HG2      GLN  83 -10.243   0.816   3.058
  594    HG3  GLN  83           HG3      GLN  83 -11.006  -0.769   2.948
  595   HE21  GLN  83          HE21      GLN  83 -11.721  -1.343   4.872
  596   HE22  GLN  83          HE22      GLN  83 -10.871  -1.163   6.367
  597    H    LYS  84           H        LYS  84  -8.150  -2.827   0.698
  598    HA   LYS  84           HA       LYS  84  -6.035  -2.031  -1.165
  599    HB2  LYS  84           HB2      LYS  84  -4.789  -2.377   0.820
  600    HB3  LYS  84           HB3      LYS  84  -5.742  -3.782   1.276
  601    HG2  LYS  84           HG2      LYS  84  -4.697  -5.138  -0.337
  602    HG3  LYS  84           HG3      LYS  84  -4.006  -3.752  -1.169
  603    HD2  LYS  84           HD2      LYS  84  -2.292  -4.902   0.088
  604    HD3  LYS  84           HD3      LYS  84  -2.582  -3.312   0.793
  605    HE2  LYS  84           HE2      LYS  84  -2.330  -5.179   2.444
  606    HE3  LYS  84           HE3      LYS  84  -3.822  -4.244   2.593
  607    HZ1  LYS  84           HZ1      LYS  84  -3.930  -6.611   0.890
  608    HZ2  LYS  84           HZ2      LYS  84  -5.084  -5.996   1.965
  609    HZ3  LYS  84           HZ3      LYS  84  -3.770  -6.887   2.550
  610    H    ASN  85           H        ASN  85  -7.972  -4.660   0.180
  611    HA   ASN  85           HA       ASN  85  -8.781  -6.614  -0.652
  612    HB2  ASN  85           HB2      ASN  85 -10.023  -4.742  -1.939
  613    HB3  ASN  85           HB3      ASN  85  -9.040  -5.244  -3.312
  614   HD21  ASN  85          HD21      ASN  85 -10.550  -6.177  -4.576
  615   HD22  ASN  85          HD22      ASN  85 -11.505  -7.540  -4.111
  616    H    LYS  86           H        LYS  86  -5.968  -6.447  -0.758
  617    HA   LYS  86           HA       LYS  86  -5.439  -8.319  -2.942
  618    HB2  LYS  86           HB2      LYS  86  -4.384  -5.641  -2.747
  619    HB3  LYS  86           HB3      LYS  86  -3.075  -6.803  -2.588
  620    HG2  LYS  86           HG2      LYS  86  -3.159  -6.363  -4.864
  621    HG3  LYS  86           HG3      LYS  86  -4.040  -7.886  -4.705
  622    HD2  LYS  86           HD2      LYS  86  -6.110  -6.273  -4.470
  623    HD3  LYS  86           HD3      LYS  86  -5.051  -5.149  -5.326
  624    HE2  LYS  86           HE2      LYS  86  -5.907  -7.892  -6.246
  625    HE3  LYS  86           HE3      LYS  86  -6.422  -6.343  -6.915
  626    HZ1  LYS  86           HZ1      LYS  86  -4.046  -5.943  -7.486
  627    HZ2  LYS  86           HZ2      LYS  86  -4.747  -7.233  -8.323
  628    HZ3  LYS  86           HZ3      LYS  86  -3.702  -7.537  -7.027
  629    H    THR  87           H        THR  87  -3.202  -9.364  -2.555
  630    HA   THR  87           HA       THR  87  -2.808  -9.672   0.343
  631    HB   THR  87           HB       THR  87  -2.185 -12.008  -0.005
  632    HG1  THR  87           HG1      THR  87  -2.775 -12.866  -2.195
  633   HG21  THR  87          HG21      THR  87  -4.751 -12.016  -1.442
  634   HG22  THR  87          HG22      THR  87  -4.721 -11.018   0.012
  635   HG23  THR  87          HG23      THR  87  -4.316 -12.734   0.111
  636    H    ILE  88           H        ILE  88  -0.638 -10.291   0.980
  637    HA   ILE  88           HA       ILE  88   1.318  -8.650  -0.155
  638    HB   ILE  88           HB       ILE  88   1.222 -10.666   1.995
  639   HG12  ILE  88          HG12      ILE  88   2.550  -8.796   3.114
  640   HG13  ILE  88          HG13      ILE  88   2.323  -7.880   1.631
  641   HG21  ILE  88          HG21      ILE  88   3.784 -10.052   0.559
  642   HG22  ILE  88          HG22      ILE  88   3.134 -11.620   1.037
  643   HG23  ILE  88          HG23      ILE  88   3.750 -10.511   2.262
  644   HD11  ILE  88          HD11      ILE  88  -0.080  -7.964   1.936
  645   HD12  ILE  88          HD12      ILE  88   0.708  -7.284   3.361
  646   HD13  ILE  88          HD13      ILE  88   0.125  -8.948   3.387
  647    H    GLY  89           H        GLY  89   0.671 -12.101  -0.596
  648    HA2  GLY  89           HA2      GLY  89   2.978 -12.732  -2.087
  649    HA3  GLY  89           HA3      GLY  89   1.453 -13.608  -2.146
  650    H    ASP  90           H        ASP  90  -0.174 -11.488  -3.108
  651    HA   ASP  90           HA       ASP  90   0.203 -11.766  -5.887
  652    HB2  ASP  90           HB2      ASP  90  -1.997 -11.369  -4.829
  653    HB3  ASP  90           HB3      ASP  90  -1.493  -9.729  -4.431
  654    H    LEU  91           H        LEU  91   0.821  -9.008  -3.726
  655    HA   LEU  91           HA       LEU  91   1.801  -7.367  -5.881
  656    HB2  LEU  91           HB2      LEU  91   1.060  -6.970  -3.151
  657    HB3  LEU  91           HB3      LEU  91   2.675  -6.334  -3.392
  658    HG   LEU  91           HG       LEU  91   1.167  -4.523  -3.726
  659   HD11  LEU  91          HD11      LEU  91   2.056  -3.737  -5.631
  660   HD12  LEU  91          HD12      LEU  91   1.515  -5.119  -6.585
  661   HD13  LEU  91          HD13      LEU  91   2.976  -5.241  -5.604
  662   HD21  LEU  91          HD21      LEU  91  -0.950  -5.184  -4.128
  663   HD22  LEU  91          HD22      LEU  91  -0.451  -6.581  -5.083
  664   HD23  LEU  91          HD23      LEU  91  -0.485  -4.978  -5.819
  665    H    LEU  92           H        LEU  92   3.175  -9.638  -3.666
  666    HA   LEU  92           HA       LEU  92   5.831  -8.765  -3.572
  667    HB2  LEU  92           HB2      LEU  92   4.932 -10.553  -2.151
  668    HB3  LEU  92           HB3      LEU  92   4.764 -11.591  -3.552
  669    HG   LEU  92           HG       LEU  92   7.224 -11.577  -3.832
  670   HD11  LEU  92          HD11      LEU  92   8.373 -10.809  -1.567
  671   HD12  LEU  92          HD12      LEU  92   7.020  -9.679  -1.566
  672   HD13  LEU  92          HD13      LEU  92   8.143  -9.708  -2.925
  673   HD21  LEU  92          HD21      LEU  92   6.119 -13.366  -2.584
  674   HD22  LEU  92          HD22      LEU  92   6.279 -12.429  -1.098
  675   HD23  LEU  92          HD23      LEU  92   7.720 -13.017  -1.928
  676    H    GLN  93           H        GLN  93   4.153 -10.769  -5.945
  677    HA   GLN  93           HA       GLN  93   6.382 -11.477  -7.512
  678    HB2  GLN  93           HB2      GLN  93   3.458 -11.139  -8.207
  679    HB3  GLN  93           HB3      GLN  93   4.648 -11.795  -9.325
  680    HG2  GLN  93           HG2      GLN  93   5.058 -13.668  -7.905
  681    HG3  GLN  93           HG3      GLN  93   4.075 -12.970  -6.617
  682   HE21  GLN  93          HE21      GLN  93   1.909 -13.229  -6.646
  683   HE22  GLN  93          HE22      GLN  93   1.062 -14.155  -7.836
  684    H    VAL  94           H        VAL  94   4.185  -8.713  -7.631
  685    HA   VAL  94           HA       VAL  94   5.306  -7.514  -9.957
  686    HB   VAL  94           HB       VAL  94   3.667  -6.287  -7.726
  687   HG11  VAL  94          HG11      VAL  94   3.824  -5.118 -10.463
  688   HG12  VAL  94          HG12      VAL  94   5.113  -4.779  -9.306
  689   HG13  VAL  94          HG13      VAL  94   3.446  -4.343  -8.923
  690   HG21  VAL  94          HG21      VAL  94   2.012  -7.492  -8.607
  691   HG22  VAL  94          HG22      VAL  94   2.997  -7.973  -9.990
  692   HG23  VAL  94          HG23      VAL  94   2.122  -6.441 -10.021
  693    H    LEU  95           H        LEU  95   5.804  -7.127  -6.482
  694    HA   LEU  95           HA       LEU  95   7.561  -4.944  -6.492
  695    HB2  LEU  95           HB2      LEU  95   6.906  -7.152  -4.633
  696    HB3  LEU  95           HB3      LEU  95   8.458  -6.384  -4.378
  697    HG   LEU  95           HG       LEU  95   7.464  -4.299  -3.861
  698   HD11  LEU  95          HD11      LEU  95   4.746  -4.481  -3.939
  699   HD12  LEU  95          HD12      LEU  95   5.214  -5.346  -5.405
  700   HD13  LEU  95          HD13      LEU  95   5.746  -3.683  -5.153
  701   HD21  LEU  95          HD21      LEU  95   7.333  -5.972  -2.081
  702   HD22  LEU  95          HD22      LEU  95   5.740  -6.461  -2.657
  703   HD23  LEU  95          HD23      LEU  95   5.983  -4.840  -2.006
  704    H    GLN  96           H        GLN  96   8.172  -8.413  -6.790
  705    HA   GLN  96           HA       GLN  96  10.983  -8.308  -6.745
  706    HB2  GLN  96           HB2      GLN  96   9.605 -10.371  -6.464
  707    HB3  GLN  96           HB3      GLN  96   9.241 -10.319  -8.182
  708    HG2  GLN  96           HG2      GLN  96  10.990 -11.918  -7.753
  709    HG3  GLN  96           HG3      GLN  96  11.627 -10.566  -8.685
  710   HE21  GLN  96          HE21      GLN  96  13.598 -10.059  -8.079
  711   HE22  GLN  96          HE22      GLN  96  14.208 -10.078  -6.463
  712    H    GLU  97           H        GLU  97   8.664  -8.077  -9.415
  713    HA   GLU  97           HA       GLU  97  10.527  -8.122 -11.527
  714    HB2  GLU  97           HB2      GLU  97   8.111  -8.430 -11.864
  715    HB3  GLU  97           HB3      GLU  97   7.822  -6.762 -11.390
  716    HG2  GLU  97           HG2      GLU  97   7.707  -6.928 -13.774
  717    HG3  GLU  97           HG3      GLU  97   9.149  -6.016 -13.337
  718    H    MET  98           H        MET  98   9.096  -5.409  -9.732
  719    HA   MET  98           HA       MET  98  10.504  -3.400 -11.169
  720    HB2  MET  98           HB2      MET  98   9.068  -3.349  -8.521
  721    HB3  MET  98           HB3      MET  98   9.825  -1.928  -9.226
  722    HG2  MET  98           HG2      MET  98   7.566  -3.538 -10.394
  723    HG3  MET  98           HG3      MET  98   7.478  -1.914  -9.718
  724    HE1  MET  98           HE1      MET  98   9.051   0.374 -12.177
  725    HE2  MET  98           HE2      MET  98  10.337  -0.535 -11.383
  726    HE3  MET  98           HE3      MET  98   8.907  -0.051 -10.470
  727    H    GLY  99           H        GLY  99  11.174  -5.168  -8.191
  728    HA2  GLY  99           HA2      GLY  99  13.360  -5.573  -7.381
  729    HA3  GLY  99           HA3      GLY  99  13.939  -4.215  -8.338
  730    H    HIS 100           H        HIS 100  11.202  -4.228  -6.102
  731    HA   HIS 100           HA       HIS 100  12.255  -1.900  -4.764
  732    HB2  HIS 100           HB2      HIS 100   9.747  -3.532  -4.370
  733    HB3  HIS 100           HB3      HIS 100  10.155  -2.151  -3.360
  734    HD2  HIS 100           HD2      HIS 100  11.138  -1.254  -6.848
  735    HE1  HIS 100           HE1      HIS 100   7.152   0.057  -6.486
  736    H    ARG 101           H        ARG 101  14.102  -2.544  -3.714
  737    HA   ARG 101           HA       ARG 101  14.405  -4.831  -2.122
  738    HB2  ARG 101           HB2      ARG 101  15.845  -2.187  -2.154
  739    HB3  ARG 101           HB3      ARG 101  16.353  -3.538  -1.145
  740    HG2  ARG 101           HG2      ARG 101  16.750  -4.903  -3.093
  741    HG3  ARG 101           HG3      ARG 101  16.111  -3.640  -4.147
  742    HD2  ARG 101           HD2      ARG 101  18.525  -3.598  -4.202
  743    HD3  ARG 101           HD3      ARG 101  17.927  -2.143  -3.404
  744    HE   ARG 101           HE       ARG 101  18.487  -4.159  -1.498
  745   HH11  ARG 101          HH11      ARG 101  20.337  -3.969  -0.181
  746   HH12  ARG 101          HH12      ARG 101  21.626  -2.918  -0.665
  747   HH21  ARG 101          HH21      ARG 101  20.053  -1.880  -3.614
  748   HH22  ARG 101          HH22      ARG 101  21.464  -1.725  -2.622
  749    H    ARG 102           H        ARG 102  13.469  -1.519  -1.203
  750    HA   ARG 102           HA       ARG 102  13.507  -1.966   1.590
  751    HB2  ARG 102           HB2      ARG 102  13.436   0.290   0.450
  752    HB3  ARG 102           HB3      ARG 102  11.725   0.005   0.157
  753    HG2  ARG 102           HG2      ARG 102  11.821   1.323   2.104
  754    HG3  ARG 102           HG3      ARG 102  11.494  -0.327   2.659
  755    HD2  ARG 102           HD2      ARG 102  13.877  -0.623   3.151
  756    HD3  ARG 102           HD3      ARG 102  14.187   1.034   2.636
  757    HE   ARG 102           HE       ARG 102  13.292   1.799   4.619
  758   HH11  ARG 102          HH11      ARG 102  12.613   1.547   6.782
  759   HH12  ARG 102          HH12      ARG 102  12.129  -0.017   7.348
  760   HH21  ARG 102          HH21      ARG 102  12.698  -1.612   4.287
  761   HH22  ARG 102          HH22      ARG 102  12.187  -1.822   5.928
  762    H    ALA 103           H        ALA 103  11.012  -2.321  -0.855
  763    HA   ALA 103           HA       ALA 103   8.810  -2.791   0.832
  764    HB1  ALA 103           HB1      ALA 103   8.600  -2.293  -1.561
  765    HB2  ALA 103           HB2      ALA 103   7.741  -3.770  -1.123
  766    HB3  ALA 103           HB3      ALA 103   9.297  -3.866  -1.950
  767    H    ILE 104           H        ILE 104  11.255  -4.947  -0.523
  768    HA   ILE 104           HA       ILE 104  10.145  -7.401   0.300
  769    HB   ILE 104           HB       ILE 104  13.045  -6.636  -0.120
  770   HG12  ILE 104          HG12      ILE 104  11.665  -6.380  -2.128
  771   HG13  ILE 104          HG13      ILE 104  12.770  -7.737  -2.305
  772   HG21  ILE 104          HG21      ILE 104  12.108  -8.912   1.146
  773   HG22  ILE 104          HG22      ILE 104  13.699  -8.700   0.416
  774   HG23  ILE 104          HG23      ILE 104  12.393  -9.434  -0.514
  775   HD11  ILE 104          HD11      ILE 104  10.921  -8.758  -3.070
  776   HD12  ILE 104          HD12      ILE 104   9.832  -7.685  -2.192
  777   HD13  ILE 104          HD13      ILE 104  10.616  -9.023  -1.354
  778    H    HIS 105           H        HIS 105  12.274  -5.097   1.887
  779    HA   HIS 105           HA       HIS 105  12.948  -6.562   4.177
  780    HB2  HIS 105           HB2      HIS 105  13.956  -4.392   3.396
  781    HB3  HIS 105           HB3      HIS 105  12.518  -3.572   3.983
  782    HD2  HIS 105           HD2      HIS 105  15.905  -4.697   5.195
  783    HE1  HIS 105           HE1      HIS 105  13.733  -3.678   8.657
  784    H    LEU 106           H        LEU 106  10.266  -4.274   3.628
  785    HA   LEU 106           HA       LEU 106   9.168  -4.734   6.253
  786    HB2  LEU 106           HB2      LEU 106   8.907  -2.783   4.236
  787    HB3  LEU 106           HB3      LEU 106   7.306  -3.441   4.508
  788    HG   LEU 106           HG       LEU 106   7.595  -1.504   5.904
  789   HD11  LEU 106          HD11      LEU 106   6.939  -4.045   6.881
  790   HD12  LEU 106          HD12      LEU 106   6.467  -2.478   7.538
  791   HD13  LEU 106          HD13      LEU 106   7.924  -3.278   8.128
  792   HD21  LEU 106          HD21      LEU 106  10.182  -2.811   6.605
  793   HD22  LEU 106          HD22      LEU 106   9.395  -1.758   7.780
  794   HD23  LEU 106          HD23      LEU 106   9.842  -1.129   6.195
  795    H    ILE 107           H        ILE 107   8.692  -6.183   3.137
  796    HA   ILE 107           HA       ILE 107   6.039  -7.051   3.410
  797    HB   ILE 107           HB       ILE 107   7.670  -7.191   1.361
  798   HG12  ILE 107          HG12      ILE 107   6.218  -9.162   0.494
  799   HG13  ILE 107          HG13      ILE 107   5.410  -9.031   2.056
  800   HG21  ILE 107          HG21      ILE 107   7.987  -9.944   2.550
  801   HG22  ILE 107          HG22      ILE 107   9.266  -8.750   2.309
  802   HG23  ILE 107          HG23      ILE 107   8.461  -9.476   0.918
  803   HD11  ILE 107          HD11      ILE 107   4.232  -7.790   0.329
  804   HD12  ILE 107          HD12      ILE 107   5.676  -6.825   0.027
  805   HD13  ILE 107          HD13      ILE 107   4.849  -6.710   1.582
  806    H    THR 108           H        THR 108   8.882  -8.085   5.017
  807    HA   THR 108           HA       THR 108   8.070 -10.732   5.692
  808    HB   THR 108           HB       THR 108   9.882 -10.666   7.351
  809    HG1  THR 108           HG1      THR 108  10.556  -8.043   6.550
  810   HG21  THR 108          HG21      THR 108  10.478  -9.572   4.610
  811   HG22  THR 108          HG22      THR 108  10.613 -11.236   5.178
  812   HG23  THR 108          HG23      THR 108  11.752 -10.015   5.747
  813    H    ASN 109           H        ASN 109   7.021  -7.692   6.753
  814    HA   ASN 109           HA       ASN 109   6.478  -8.266   9.489
  815    HB2  ASN 109           HB2      ASN 109   6.623  -5.969   8.596
  816    HB3  ASN 109           HB3      ASN 109   5.169  -6.249   7.649
  817   HD21  ASN 109          HD21      ASN 109   6.401  -6.155  10.953
  818   HD22  ASN 109          HD22      ASN 109   4.919  -5.645  11.678
  819    H    TYR 110           H        TYR 110   4.816  -8.958   6.523
  820    HA   TYR 110           HA       TYR 110   2.212  -9.380   7.474
  821    HB2  TYR 110           HB2      TYR 110   2.671  -9.230   5.105
  822    HB3  TYR 110           HB3      TYR 110   3.698 -10.655   5.169
  823    HD1  TYR 110           HD1      TYR 110   0.161  -9.599   5.791
  824    HD2  TYR 110           HD2      TYR 110   2.807 -12.716   4.604
  825    HE1  TYR 110           HE1      TYR 110  -1.765 -11.009   5.206
  826    HE2  TYR 110           HE2      TYR 110   0.886 -14.130   4.015
  827    HH   TYR 110           HH       TYR 110  -1.392 -14.038   3.532
  828    H    GLY 111           H        GLY 111   4.923 -11.659   7.130
  829    HA2  GLY 111           HA2      GLY 111   5.358 -13.329   8.788
  830    HA3  GLY 111           HA3      GLY 111   3.645 -13.335   9.178
  831    H    ALA 112           H        ALA 112   5.305 -15.612   8.625
  832    HA   ALA 112           HA       ALA 112   4.154 -16.555   6.085
  833    HB1  ALA 112           HB1      ALA 112   6.410 -16.854   5.794
  834    HB2  ALA 112           HB2      ALA 112   5.963 -18.418   6.477
  835    HB3  ALA 112           HB3      ALA 112   6.699 -17.183   7.502
  836    H    VAL 113           H        VAL 113   3.335 -16.587   9.175
  837    HA   VAL 113           HA       VAL 113   2.147 -19.255   8.986
  838    HB   VAL 113           HB       VAL 113   4.163 -19.460  10.402
  839   HG11  VAL 113          HG11      VAL 113   2.968 -17.130  11.747
  840   HG12  VAL 113          HG12      VAL 113   4.658 -17.601  11.569
  841   HG13  VAL 113          HG13      VAL 113   3.657 -18.358  12.806
  842   HG21  VAL 113          HG21      VAL 113   1.564 -19.765  11.899
  843   HG22  VAL 113          HG22      VAL 113   3.090 -20.537  12.332
  844   HG23  VAL 113          HG23      VAL 113   2.293 -20.947  10.812
  845    H    LEU 114           H        LEU 114   0.119 -19.450   9.878
  846    HA   LEU 114           HA       LEU 114  -1.945 -18.842  10.591
  847    HB2  LEU 114           HB2      LEU 114  -0.116 -17.427  12.384
  848    HB3  LEU 114           HB3      LEU 114  -1.692 -16.668  12.252
  849    HG   LEU 114           HG       LEU 114  -2.717 -18.893  12.840
  850   HD11  LEU 114          HD11      LEU 114   0.068 -19.630  13.711
  851   HD12  LEU 114          HD12      LEU 114  -0.669 -20.208  12.215
  852   HD13  LEU 114          HD13      LEU 114  -1.389 -20.622  13.770
  853   HD21  LEU 114          HD21      LEU 114  -2.166 -18.700  15.245
  854   HD22  LEU 114          HD22      LEU 114  -2.545 -17.149  14.493
  855   HD23  LEU 114          HD23      LEU 114  -0.868 -17.581  14.827
  856    H    SER 115           H        SER 115  -0.795 -17.576   8.215
  857    HA   SER 115           HA       SER 115  -1.799 -14.875   8.172
  858    HB2  SER 115           HB2      SER 115  -1.115 -14.938   5.790
  859    HB3  SER 115           HB3      SER 115   0.181 -15.467   6.864
  860    HG   SER 115           HG       SER 115  -1.562 -17.389   5.806
  861    HA   PRO 116           HA       PRO 116  -5.896 -15.860   6.764
  862    HB2  PRO 116           HB2      PRO 116  -6.616 -13.534   5.623
  863    HB3  PRO 116           HB3      PRO 116  -6.381 -13.678   7.369
  864    HG2  PRO 116           HG2      PRO 116  -4.535 -12.569   5.291
  865    HG3  PRO 116           HG3      PRO 116  -4.905 -11.941   6.907
  866    HD2  PRO 116           HD2      PRO 116  -2.658 -13.391   6.314
  867    HD3  PRO 116           HD3      PRO 116  -3.402 -13.340   7.925
  868    H    SER 117           H        SER 117  -4.415 -17.252   5.117
  869    HA   SER 117           HA       SER 117  -5.324 -16.471   2.425
  870    HB2  SER 117           HB2      SER 117  -2.690 -17.788   3.143
  871    HB3  SER 117           HB3      SER 117  -3.270 -17.508   1.500
  872    HG   SER 117           HG       SER 117  -3.339 -15.256   3.038
  873    H    GLU 118           H        GLU 118  -6.005 -18.147   1.066
  874    HA   GLU 118           HA       GLU 118  -6.274 -20.790   2.332
  875    HB2  GLU 118           HB2      GLU 118  -8.376 -19.276   0.768
  876    HB3  GLU 118           HB3      GLU 118  -8.512 -20.970   1.215
  877    HG2  GLU 118           HG2      GLU 118  -8.457 -20.371   3.573
  878    HG3  GLU 118           HG3      GLU 118  -8.270 -18.672   3.146
  879    H    LYS 119           H        LYS 119  -6.157 -22.573   0.962
  880    HA   LYS 119           HA       LYS 119  -4.509 -22.326  -1.302
  881    HB2  LYS 119           HB2      LYS 119  -6.194 -24.610  -0.282
  882    HB3  LYS 119           HB3      LYS 119  -5.145 -24.754  -1.683
  883    HG2  LYS 119           HG2      LYS 119  -3.201 -24.293  -0.346
  884    HG3  LYS 119           HG3      LYS 119  -4.207 -23.964   1.066
  885    HD2  LYS 119           HD2      LYS 119  -3.327 -26.174   1.302
  886    HD3  LYS 119           HD3      LYS 119  -5.040 -26.323   0.913
  887    HE2  LYS 119           HE2      LYS 119  -3.807 -27.937  -0.372
  888    HE3  LYS 119           HE3      LYS 119  -4.419 -26.692  -1.460
  889    HZ1  LYS 119           HZ1      LYS 119  -1.850 -27.547  -1.325
  890    HZ2  LYS 119           HZ2      LYS 119  -1.802 -26.107  -0.442
  891    HZ3  LYS 119           HZ3      LYS 119  -2.365 -26.101  -2.037
  892    H    SER 120           H        SER 120  -7.996 -22.720  -0.979
  893    HA   SER 120           HA       SER 120  -9.732 -22.488  -2.419
  894    HB2  SER 120           HB2      SER 120  -7.725 -20.960  -4.092
  895    HB3  SER 120           HB3      SER 120  -9.476 -20.921  -4.296
  896    HG   SER 120           HG       SER 120  -7.890 -19.833  -2.253
  897    H    TYR 121           H        TYR 121  -8.158 -24.863  -2.625
  898    HA   TYR 121           HA       TYR 121  -8.423 -25.497  -5.486
  899    HB2  TYR 121           HB2      TYR 121  -6.552 -26.476  -3.380
  900    HB3  TYR 121           HB3      TYR 121  -7.024 -27.595  -4.652
  901    HD1  TYR 121           HD1      TYR 121  -5.367 -24.348  -3.987
  902    HD2  TYR 121           HD2      TYR 121  -6.133 -27.412  -6.839
  903    HE1  TYR 121           HE1      TYR 121  -3.669 -23.381  -5.477
  904    HE2  TYR 121           HE2      TYR 121  -4.438 -26.449  -8.338
  905    HH   TYR 121           HH       TYR 121  -2.150 -24.724  -7.656
  906    H    GLN 122           H        GLN 122 -10.575 -25.449  -3.476
  907    HA   GLN 122           HA       GLN 122 -11.337 -28.294  -3.556
  908    HB2  GLN 122           HB2      GLN 122 -12.077 -26.143  -1.569
  909    HB3  GLN 122           HB3      GLN 122 -12.890 -27.699  -1.648
  910    HG2  GLN 122           HG2      GLN 122 -10.884 -28.857  -1.069
  911    HG3  GLN 122           HG3      GLN 122  -9.931 -27.379  -1.206
  912   HE21  GLN 122          HE21      GLN 122 -10.253 -29.193   1.056
  913   HE22  GLN 122          HE22      GLN 122 -10.852 -28.230   2.360
  914    H    GLU 123           H        GLU 123 -13.353 -28.841  -4.325
  915    HA   GLU 123           HA       GLU 123 -14.974 -26.646  -5.434
  916    HB2  GLU 123           HB2      GLU 123 -14.306 -29.299  -6.721
  917    HB3  GLU 123           HB3      GLU 123 -15.542 -28.204  -7.320
  918    HG2  GLU 123           HG2      GLU 123 -13.869 -26.494  -7.729
  919    HG3  GLU 123           HG3      GLU 123 -12.618 -27.538  -7.059
  920    H    GLY 124           H        GLY 124 -17.220 -26.933  -5.406
  921    HA2  GLY 124           HA2      GLY 124 -18.428 -29.372  -4.518
  922    HA3  GLY 124           HA3      GLY 124 -18.359 -28.172  -3.235
  Start of MODEL    2
    1    H1   SER   1           HT1      SER   1  22.011  -2.005 -11.405
    2    H2   SER   1           HT2      SER   1  22.613  -0.965 -12.598
    3    H3   SER   1           HT3      SER   1  22.208  -2.558 -12.994
    4    HA   SER   1           HA       SER   1  20.495  -1.128 -13.797
    5    HB2  SER   1           HB2      SER   1  18.925  -2.051 -11.557
    6    HB3  SER   1           HB3      SER   1  18.969  -2.668 -13.212
    7    HG   SER   1           HG       SER   1  21.203  -3.390 -11.932
    8    H    GLU   2           H        GLU   2  21.975  -0.037 -11.076
    9    HA   GLU   2           HA       GLU   2  19.874   1.919 -10.450
   10    HB2  GLU   2           HB2      GLU   2  20.774   0.632  -8.546
   11    HB3  GLU   2           HB3      GLU   2  22.389   1.218  -8.916
   12    HG2  GLU   2           HG2      GLU   2  21.700   3.493  -8.415
   13    HG3  GLU   2           HG3      GLU   2  20.058   2.939  -8.093
   14    H    PHE   3           H        PHE   3  20.046   3.856 -11.368
   15    HA   PHE   3           HA       PHE   3  22.674   4.738 -12.331
   16    HB2  PHE   3           HB2      PHE   3  19.898   5.692 -13.063
   17    HB3  PHE   3           HB3      PHE   3  21.391   6.347 -13.724
   18    HD1  PHE   3           HD1      PHE   3  18.977   3.654 -13.864
   19    HD2  PHE   3           HD2      PHE   3  22.813   4.945 -15.183
   20    HE1  PHE   3           HE1      PHE   3  18.941   1.943 -15.630
   21    HE2  PHE   3           HE2      PHE   3  22.783   3.236 -16.953
   22    HZ   PHE   3           HZ       PHE   3  20.845   1.733 -17.178
   23    H    GLY   4           H        GLY   4  20.896   5.090  -9.646
   24    HA2  GLY   4           HA2      GLY   4  21.146   6.559  -7.874
   25    HA3  GLY   4           HA3      GLY   4  22.253   7.496  -8.867
   26    H    SER   5           H        SER   5  21.218   9.372  -7.952
   27    HA   SER   5           HA       SER   5  19.820  11.159  -7.993
   28    HB2  SER   5           HB2      SER   5  19.033  10.018 -10.684
   29    HB3  SER   5           HB3      SER   5  18.689  11.656 -10.127
   30    HG   SER   5           HG       SER   5  21.109  10.509 -10.925
   31    H    MET   6           H        MET   6  18.842   9.008  -6.535
   32    HA   MET   6           HA       MET   6  15.973   8.953  -7.165
   33    HB2  MET   6           HB2      MET   6  17.556   7.213  -5.261
   34    HB3  MET   6           HB3      MET   6  15.842   7.049  -5.611
   35    HG2  MET   6           HG2      MET   6  18.076   6.701  -7.598
   36    HG3  MET   6           HG3      MET   6  17.190   5.399  -6.806
   37    HE1  MET   6           HE1      MET   6  17.533   5.845 -10.079
   38    HE2  MET   6           HE2      MET   6  15.935   5.248 -10.527
   39    HE3  MET   6           HE3      MET   6  16.856   4.438  -9.259
   40    H    ALA   7           H        ALA   7  14.466   9.742  -5.749
   41    HA   ALA   7           HA       ALA   7  15.304  10.656  -3.114
   42    HB1  ALA   7           HB1      ALA   7  14.263  12.913  -3.544
   43    HB2  ALA   7           HB2      ALA   7  14.284  12.506  -5.259
   44    HB3  ALA   7           HB3      ALA   7  15.798  12.614  -4.361
   45    H    GLY   8           H        GLY   8  13.531  11.151  -1.706
   46    HA2  GLY   8           HA2      GLY   8  11.257  11.202  -1.095
   47    HA3  GLY   8           HA3      GLY   8  10.842  10.528  -2.663
   48    H    ASN   9           H        ASN   9  13.244   8.597  -1.838
   49    HA   ASN   9           HA       ASN   9  11.452   6.557  -0.805
   50    HB2  ASN   9           HB2      ASN   9  13.116   6.169  -2.691
   51    HB3  ASN   9           HB3      ASN   9  14.382   6.247  -1.468
   52   HD21  ASN   9          HD21      ASN   9  15.075   4.186  -1.515
   53   HD22  ASN   9          HD22      ASN   9  14.097   2.820  -1.119
   54    H    CYS  10           H        CYS  10  11.222   7.681   1.288
   55    HA   CYS  10           HA       CYS  10  13.065   6.582   3.215
   56    HB2  CYS  10           HB2      CYS  10  13.633   8.705   4.287
   57    HB3  CYS  10           HB3      CYS  10  14.192   8.693   2.617
   58    HG   CYS  10           HG       CYS  10  11.176   9.982   2.709
   59    H    GLY  11           H        GLY  11  12.342   7.136   5.494
   60    HA2  GLY  11           HA2      GLY  11  10.631   7.752   7.015
   61    HA3  GLY  11           HA3      GLY  11   9.506   7.847   5.669
   62    H    ALA  12           H        ALA  12   8.802   6.569   7.995
   63    HA   ALA  12           HA       ALA  12   8.375   3.861   7.015
   64    HB1  ALA  12           HB1      ALA  12   8.935   3.712   9.837
   65    HB2  ALA  12           HB2      ALA  12  10.324   4.360   8.965
   66    HB3  ALA  12           HB3      ALA  12   9.645   2.798   8.506
   67    H    ARG  13           H        ARG  13   6.500   2.893   7.854
   68    HA   ARG  13           HA       ARG  13   4.414   4.646   8.544
   69    HB2  ARG  13           HB2      ARG  13   4.019   2.539   7.372
   70    HB3  ARG  13           HB3      ARG  13   4.555   1.634   8.782
   71    HG2  ARG  13           HG2      ARG  13   2.149   1.614   8.649
   72    HG3  ARG  13           HG3      ARG  13   2.662   2.540  10.062
   73    HD2  ARG  13           HD2      ARG  13   2.359   4.620   8.765
   74    HD3  ARG  13           HD3      ARG  13   1.773   3.664   7.407
   75    HE   ARG  13           HE       ARG  13  -0.234   3.386   8.492
   76   HH11  ARG  13          HH11      ARG  13   2.105   4.757  10.692
   77   HH12  ARG  13          HH12      ARG  13   0.930   5.128  11.910
   78   HH21  ARG  13          HH21      ARG  13  -1.782   3.866  10.085
   79   HH22  ARG  13          HH22      ARG  13  -1.286   4.619  11.564
   80    H    GLY  14           H        GLY  14   6.264   2.342  10.526
   81    HA2  GLY  14           HA2      GLY  14   6.483   3.764  12.816
   82    HA3  GLY  14           HA3      GLY  14   4.859   3.104  12.931
   83    H    ALA  15           H        ALA  15   6.661   2.456  14.845
   84    HA   ALA  15           HA       ALA  15   8.172   0.122  14.376
   85    HB1  ALA  15           HB1      ALA  15   8.238  -0.097  16.816
   86    HB2  ALA  15           HB2      ALA  15   6.993   1.144  16.956
   87    HB3  ALA  15           HB3      ALA  15   8.577   1.554  16.297
   88    H    LEU  16           H        LEU  16   4.843   0.596  15.447
   89    HA   LEU  16           HA       LEU  16   4.448  -2.319  15.400
   90    HB2  LEU  16           HB2      LEU  16   2.756  -0.189  16.714
   91    HB3  LEU  16           HB3      LEU  16   2.440  -1.912  16.758
   92    HG   LEU  16           HG       LEU  16   4.848  -0.552  17.974
   93   HD11  LEU  16          HD11      LEU  16   3.822  -1.052  20.111
   94   HD12  LEU  16          HD12      LEU  16   2.431  -1.772  19.300
   95   HD13  LEU  16          HD13      LEU  16   2.747  -0.044  19.142
   96   HD21  LEU  16          HD21      LEU  16   5.529  -2.724  17.398
   97   HD22  LEU  16          HD22      LEU  16   3.969  -3.421  17.836
   98   HD23  LEU  16          HD23      LEU  16   5.055  -2.833  19.095
   99    H    SER  17           H        SER  17   2.696  -3.204  14.264
  100    HA   SER  17           HA       SER  17   1.910  -1.681  11.944
  101    HB2  SER  17           HB2      SER  17   0.655  -3.909  11.474
  102    HB3  SER  17           HB3      SER  17   2.421  -3.903  11.434
  103    HG   SER  17           HG       SER  17   0.764  -5.298  13.035
  104    H    ALA  18           H        ALA  18   0.317  -0.247  12.146
  105    HA   ALA  18           HA       ALA  18  -1.908  -0.716  13.964
  106    HB1  ALA  18           HB1      ALA  18  -0.894   1.499  13.925
  107    HB2  ALA  18           HB2      ALA  18  -2.577   1.575  13.401
  108    HB3  ALA  18           HB3      ALA  18  -1.278   1.659  12.210
  109    H    HIS  19           H        HIS  19  -1.157  -1.418  10.817
  110    HA   HIS  19           HA       HIS  19  -3.931  -1.287   9.889
  111    HB2  HIS  19           HB2      HIS  19  -1.337  -1.535   8.372
  112    HB3  HIS  19           HB3      HIS  19  -2.912  -1.752   7.617
  113    HD2  HIS  19           HD2      HIS  19  -0.462   1.007   8.399
  114    HE1  HIS  19           HE1      HIS  19  -4.119   2.938   7.593
  115    H    THR  20           H        THR  20  -2.704  -3.393  11.700
  116    HA   THR  20           HA       THR  20  -2.495  -5.778  10.149
  117    HB   THR  20           HB       THR  20  -3.128  -5.571  13.101
  118    HG1  THR  20           HG1      THR  20  -1.208  -4.630  13.117
  119   HG21  THR  20          HG21      THR  20  -3.344  -7.807  11.870
  120   HG22  THR  20          HG22      THR  20  -2.308  -7.771  13.297
  121   HG23  THR  20          HG23      THR  20  -1.591  -7.739  11.688
  122    H    LEU  21           H        LEU  21  -4.134  -6.730   9.108
  123    HA   LEU  21           HA       LEU  21  -6.533  -7.505  10.436
  124    HB2  LEU  21           HB2      LEU  21  -6.608  -4.981   9.223
  125    HB3  LEU  21           HB3      LEU  21  -7.430  -6.053   8.105
  126    HG   LEU  21           HG       LEU  21  -8.296  -6.426  10.872
  127   HD11  LEU  21          HD11      LEU  21  -8.565  -3.730   9.567
  128   HD12  LEU  21          HD12      LEU  21  -7.934  -4.112  11.169
  129   HD13  LEU  21          HD13      LEU  21  -9.655  -4.301  10.832
  130   HD21  LEU  21          HD21      LEU  21 -10.511  -6.218   9.794
  131   HD22  LEU  21          HD22      LEU  21  -9.475  -7.407   9.005
  132   HD23  LEU  21          HD23      LEU  21  -9.708  -5.818   8.276
  133    H    LEU  22           H        LEU  22  -7.966  -8.784   8.966
  134    HA   LEU  22           HA       LEU  22  -6.441 -10.620   7.468
  135    HB2  LEU  22           HB2      LEU  22  -8.462 -11.262   8.636
  136    HB3  LEU  22           HB3      LEU  22  -9.424 -10.216   7.610
  137    HG   LEU  22           HG       LEU  22  -8.843 -11.636   5.660
  138   HD11  LEU  22          HD11      LEU  22  -7.945 -13.947   6.274
  139   HD12  LEU  22          HD12      LEU  22  -7.372 -13.194   7.762
  140   HD13  LEU  22          HD13      LEU  22  -6.790 -12.617   6.201
  141   HD21  LEU  22          HD21      LEU  22 -10.930 -12.093   6.630
  142   HD22  LEU  22          HD22      LEU  22 -10.203 -12.857   8.044
  143   HD23  LEU  22          HD23      LEU  22 -10.147 -13.666   6.477
  144    H    PHE  23           H        PHE  23  -8.826  -8.194   6.303
  145    HA   PHE  23           HA       PHE  23  -8.198  -8.852   3.549
  146    HB2  PHE  23           HB2      PHE  23 -10.023  -6.755   4.741
  147    HB3  PHE  23           HB3      PHE  23  -9.829  -7.028   3.012
  148    HD1  PHE  23           HD1      PHE  23 -11.381  -8.173   6.070
  149    HD2  PHE  23           HD2      PHE  23 -10.567  -9.169   2.012
  150    HE1  PHE  23           HE1      PHE  23 -13.119  -9.913   6.151
  151    HE2  PHE  23           HE2      PHE  23 -12.305 -10.909   2.087
  152    HZ   PHE  23           HZ       PHE  23 -13.583 -11.284   4.157
  153    H    ASP  24           H        ASP  24  -7.551  -6.296   5.816
  154    HA   ASP  24           HA       ASP  24  -5.804  -4.999   3.849
  155    HB2  ASP  24           HB2      ASP  24  -5.868  -3.031   5.514
  156    HB3  ASP  24           HB3      ASP  24  -7.279  -3.300   4.502
  157    H    LEU  25           H        LEU  25  -4.394  -6.803   4.377
  158    HA   LEU  25           HA       LEU  25  -3.235  -7.470   6.747
  159    HB2  LEU  25           HB2      LEU  25  -1.913  -7.209   4.049
  160    HB3  LEU  25           HB3      LEU  25  -1.216  -8.066   5.412
  161    HG   LEU  25           HG       LEU  25  -3.836  -8.795   4.099
  162   HD11  LEU  25          HD11      LEU  25  -1.241 -10.284   3.863
  163   HD12  LEU  25          HD12      LEU  25  -1.759  -9.080   2.683
  164   HD13  LEU  25          HD13      LEU  25  -2.734 -10.524   2.954
  165   HD21  LEU  25          HD21      LEU  25  -3.141 -11.002   5.372
  166   HD22  LEU  25          HD22      LEU  25  -4.038  -9.715   6.178
  167   HD23  LEU  25          HD23      LEU  25  -2.296  -9.854   6.410
  168    HA   PRO  26           HA       PRO  26  -0.775  -4.426   8.785
  169    HB2  PRO  26           HB2      PRO  26   1.764  -5.678   8.267
  170    HB3  PRO  26           HB3      PRO  26   0.824  -5.674   9.758
  171    HG2  PRO  26           HG2      PRO  26   0.981  -7.720   7.639
  172    HG3  PRO  26           HG3      PRO  26   0.542  -7.897   9.346
  173    HD2  PRO  26           HD2      PRO  26  -1.290  -8.099   7.404
  174    HD3  PRO  26           HD3      PRO  26  -1.676  -7.333   8.960
  175    HA   PRO  27           HA       PRO  27   0.929  -1.273   6.279
  176    HB2  PRO  27           HB2      PRO  27   3.428  -1.463   7.893
  177    HB3  PRO  27           HB3      PRO  27   2.462  -0.043   7.460
  178    HG2  PRO  27           HG2      PRO  27   2.287  -1.101   9.878
  179    HG3  PRO  27           HG3      PRO  27   0.846  -0.491   9.049
  180    HD2  PRO  27           HD2      PRO  27   1.712  -3.304   9.517
  181    HD3  PRO  27           HD3      PRO  27   0.077  -2.621   9.428
  182    H    ALA  28           H        ALA  28   2.542  -4.282   6.393
  183    HA   ALA  28           HA       ALA  28   4.837  -3.826   4.895
  184    HB1  ALA  28           HB1      ALA  28   4.787  -5.977   5.648
  185    HB2  ALA  28           HB2      ALA  28   4.195  -6.252   4.009
  186    HB3  ALA  28           HB3      ALA  28   3.058  -6.157   5.352
  187    H    LEU  29           H        LEU  29   1.461  -4.200   3.843
  188    HA   LEU  29           HA       LEU  29   2.376  -3.694   1.096
  189    HB2  LEU  29           HB2      LEU  29   0.697  -5.631   1.960
  190    HB3  LEU  29           HB3      LEU  29  -0.454  -4.385   1.506
  191    HG   LEU  29           HG       LEU  29   0.461  -4.304  -0.741
  192   HD11  LEU  29          HD11      LEU  29   2.082  -6.559  -0.913
  193   HD12  LEU  29          HD12      LEU  29   2.641  -5.710   0.524
  194   HD13  LEU  29          HD13      LEU  29   2.590  -4.877  -1.027
  195   HD21  LEU  29          HD21      LEU  29   0.204  -7.070  -0.951
  196   HD22  LEU  29          HD22      LEU  29  -1.070  -5.864  -1.125
  197   HD23  LEU  29          HD23      LEU  29  -0.779  -6.621   0.442
  198    H    LEU  30           H        LEU  30  -0.778  -2.947   2.604
  199    HA   LEU  30           HA       LEU  30  -1.177  -0.620   1.099
  200    HB2  LEU  30           HB2      LEU  30  -2.665  -2.127   2.922
  201    HB3  LEU  30           HB3      LEU  30  -2.557  -0.536   3.652
  202    HG   LEU  30           HG       LEU  30  -3.658  -1.172   0.913
  203   HD11  LEU  30          HD11      LEU  30  -4.969  -1.737   3.064
  204   HD12  LEU  30          HD12      LEU  30  -5.778  -0.837   1.779
  205   HD13  LEU  30          HD13      LEU  30  -5.173   0.009   3.204
  206   HD21  LEU  30          HD21      LEU  30  -3.697   1.490   2.314
  207   HD22  LEU  30          HD22      LEU  30  -4.151   1.125   0.649
  208   HD23  LEU  30          HD23      LEU  30  -2.459   1.047   1.140
  209    H    GLY  31           H        GLY  31  -0.148  -0.857   4.529
  210    HA2  GLY  31           HA2      GLY  31  -0.077   1.899   5.017
  211    HA3  GLY  31           HA3      GLY  31   0.836   0.696   5.905
  212    H    GLU  32           H        GLU  32   2.677  -0.202   4.133
  213    HA   GLU  32           HA       GLU  32   4.525   1.955   4.073
  214    HB2  GLU  32           HB2      GLU  32   5.089  -0.432   4.497
  215    HB3  GLU  32           HB3      GLU  32   4.804  -0.756   2.790
  216    HG2  GLU  32           HG2      GLU  32   6.732   1.392   3.483
  217    HG3  GLU  32           HG3      GLU  32   7.221  -0.278   3.747
  218    H    LEU  33           H        LEU  33   2.769   0.246   1.479
  219    HA   LEU  33           HA       LEU  33   4.127   1.615  -0.593
  220    HB2  LEU  33           HB2      LEU  33   1.470   0.175  -0.633
  221    HB3  LEU  33           HB3      LEU  33   2.267   0.835  -2.058
  222    HG   LEU  33           HG       LEU  33   3.434  -1.298  -0.267
  223   HD11  LEU  33          HD11      LEU  33   1.481  -2.103  -1.494
  224   HD12  LEU  33          HD12      LEU  33   2.970  -2.834  -2.093
  225   HD13  LEU  33          HD13      LEU  33   2.196  -1.538  -3.005
  226   HD21  LEU  33          HD21      LEU  33   5.327  -0.508  -1.197
  227   HD22  LEU  33          HD22      LEU  33   4.477   0.279  -2.527
  228   HD23  LEU  33          HD23      LEU  33   4.790  -1.455  -2.585
  229    H    CYS  34           H        CYS  34   1.106   2.350   1.139
  230    HA   CYS  34           HA       CYS  34   0.439   4.507  -0.604
  231    HB2  CYS  34           HB2      CYS  34  -1.312   5.056   0.907
  232    HB3  CYS  34           HB3      CYS  34  -1.200   3.299   0.884
  233    HG   CYS  34           HG       CYS  34   0.487   3.453   3.314
  234    H    ALA  35           H        ALA  35   2.401   4.236   2.288
  235    HA   ALA  35           HA       ALA  35   2.560   7.107   2.639
  236    HB1  ALA  35           HB1      ALA  35   4.522   5.737   4.186
  237    HB2  ALA  35           HB2      ALA  35   2.995   4.858   4.277
  238    HB3  ALA  35           HB3      ALA  35   3.059   6.564   4.721
  239    H    VAL  36           H        VAL  36   4.956   4.545   1.921
  240    HA   VAL  36           HA       VAL  36   7.098   6.331   1.512
  241    HB   VAL  36           HB       VAL  36   6.721   3.459   0.666
  242   HG11  VAL  36          HG11      VAL  36   9.402   3.813   0.602
  243   HG12  VAL  36          HG12      VAL  36   8.860   5.370  -0.026
  244   HG13  VAL  36          HG13      VAL  36   8.369   3.877  -0.826
  245   HG21  VAL  36          HG21      VAL  36   8.210   2.983   2.498
  246   HG22  VAL  36          HG22      VAL  36   6.874   3.976   3.084
  247   HG23  VAL  36          HG23      VAL  36   8.455   4.705   2.797
  248    H    LEU  37           H        LEU  37   4.922   4.784  -0.873
  249    HA   LEU  37           HA       LEU  37   6.300   5.967  -3.082
  250    HB2  LEU  37           HB2      LEU  37   3.540   4.769  -2.979
  251    HB3  LEU  37           HB3      LEU  37   4.386   5.229  -4.442
  252    HG   LEU  37           HG       LEU  37   5.255   3.060  -2.532
  253   HD11  LEU  37          HD11      LEU  37   3.330   2.320  -3.694
  254   HD12  LEU  37          HD12      LEU  37   4.723   1.610  -4.508
  255   HD13  LEU  37          HD13      LEU  37   3.903   3.001  -5.216
  256   HD21  LEU  37          HD21      LEU  37   6.839   2.532  -4.402
  257   HD22  LEU  37          HD22      LEU  37   7.185   4.035  -3.546
  258   HD23  LEU  37          HD23      LEU  37   6.403   4.079  -5.127
  259    H    ASP  38           H        ASP  38   3.935   7.112  -0.889
  260    HA   ASP  38           HA       ASP  38   2.575   8.978  -2.468
  261    HB2  ASP  38           HB2      ASP  38   1.842   8.411  -0.200
  262    HB3  ASP  38           HB3      ASP  38   3.295   9.148   0.471
  263    H    SER  39           H        SER  39   5.650   9.183  -0.779
  264    HA   SER  39           HA       SER  39   6.025  11.958  -1.595
  265    HB2  SER  39           HB2      SER  39   7.801  10.104   0.015
  266    HB3  SER  39           HB3      SER  39   8.129  11.810  -0.291
  267    HG   SER  39           HG       SER  39   5.626  11.337   0.724
  268    H    CYS  40           H        CYS  40   6.151   9.274  -3.264
  269    HA   CYS  40           HA       CYS  40   8.782   9.179  -4.317
  270    HB2  CYS  40           HB2      CYS  40   7.118   7.317  -4.441
  271    HB3  CYS  40           HB3      CYS  40   6.244   8.239  -5.669
  272    HG   CYS  40           HG       CYS  40   9.054   6.439  -5.925
  273    H    ASP  41           H        ASP  41   9.625   9.959  -6.201
  274    HA   ASP  41           HA       ASP  41   8.057  11.924  -7.704
  275    HB2  ASP  41           HB2      ASP  41   9.589  12.970  -5.891
  276    HB3  ASP  41           HB3      ASP  41  10.912  12.514  -6.960
  277    H    GLY  42           H        GLY  42   8.424   9.440  -8.615
  278    HA2  GLY  42           HA2      GLY  42   8.923   8.673 -10.790
  279    HA3  GLY  42           HA3      GLY  42  10.194   9.879 -10.899
  280    H    ALA  43           H        ALA  43  10.922   8.751  -8.028
  281    HA   ALA  43           HA       ALA  43  13.084   7.158  -8.883
  282    HB1  ALA  43           HB1      ALA  43  13.735   7.116  -6.700
  283    HB2  ALA  43           HB2      ALA  43  12.097   6.858  -6.099
  284    HB3  ALA  43           HB3      ALA  43  12.602   8.465  -6.623
  285    H    LEU  44           H        LEU  44   9.956   6.314  -7.498
  286    HA   LEU  44           HA       LEU  44  10.400   3.512  -8.298
  287    HB2  LEU  44           HB2      LEU  44   8.742   4.587  -5.995
  288    HB3  LEU  44           HB3      LEU  44   8.744   2.916  -6.518
  289    HG   LEU  44           HG       LEU  44  11.235   4.334  -5.559
  290   HD11  LEU  44          HD11      LEU  44   9.560   4.242  -3.771
  291   HD12  LEU  44          HD12      LEU  44  10.935   3.187  -3.450
  292   HD13  LEU  44          HD13      LEU  44   9.411   2.502  -4.014
  293   HD21  LEU  44          HD21      LEU  44  11.953   1.934  -5.220
  294   HD22  LEU  44          HD22      LEU  44  11.820   2.478  -6.893
  295   HD23  LEU  44          HD23      LEU  44  10.552   1.475  -6.188
  296    H    GLY  45           H        GLY  45   8.381   6.302  -8.359
  297    HA2  GLY  45           HA2      GLY  45   6.723   6.848  -9.874
  298    HA3  GLY  45           HA3      GLY  45   6.816   5.213 -10.516
  299    H    TRP  46           H        TRP  46   4.943   7.350  -8.726
  300    HA   TRP  46           HA       TRP  46   3.680   5.770  -6.832
  301    HB2  TRP  46           HB2      TRP  46   1.589   7.202  -7.431
  302    HB3  TRP  46           HB3      TRP  46   3.037   8.002  -6.791
  303    HD1  TRP  46           HD1      TRP  46   1.018   7.608 -10.038
  304    HE1  TRP  46           HE1      TRP  46   1.694   9.493 -11.654
  305    HE3  TRP  46           HE3      TRP  46   4.898   9.609  -7.377
  306    HZ2  TRP  46           HZ2      TRP  46   3.609  11.561 -11.779
  307    HZ3  TRP  46           HZ3      TRP  46   6.094  11.543  -8.312
  308    HH2  TRP  46           HH2      TRP  46   5.463  12.498 -10.468
  309    H    ARG  47           H        ARG  47   2.865   6.090 -10.284
  310    HA   ARG  47           HA       ARG  47   0.938   3.940 -10.136
  311    HB2  ARG  47           HB2      ARG  47   0.615   4.275 -12.535
  312    HB3  ARG  47           HB3      ARG  47   0.457   5.782 -11.659
  313    HG2  ARG  47           HG2      ARG  47   2.789   6.340 -12.322
  314    HG3  ARG  47           HG3      ARG  47   2.811   4.869 -13.296
  315    HD2  ARG  47           HD2      ARG  47   0.922   5.707 -14.602
  316    HD3  ARG  47           HD3      ARG  47   0.896   7.177 -13.627
  317    HE   ARG  47           HE       ARG  47   3.458   6.837 -14.739
  318   HH11  ARG  47          HH11      ARG  47   0.200   7.636 -15.672
  319   HH12  ARG  47          HH12      ARG  47   0.683   8.598 -17.029
  320   HH21  ARG  47          HH21      ARG  47   4.112   8.099 -16.520
  321   HH22  ARG  47          HH22      ARG  47   2.915   8.862 -17.512
  322    H    GLY  48           H        GLY  48   4.205   3.846 -10.107
  323    HA2  GLY  48           HA2      GLY  48   4.927   2.181 -12.238
  324    HA3  GLY  48           HA3      GLY  48   5.752   2.243 -10.691
  325    H    LEU  49           H        LEU  49   3.846   1.238  -8.973
  326    HA   LEU  49           HA       LEU  49   3.961  -1.562  -9.585
  327    HB2  LEU  49           HB2      LEU  49   2.554  -0.109  -7.343
  328    HB3  LEU  49           HB3      LEU  49   2.791  -1.843  -7.435
  329    HG   LEU  49           HG       LEU  49   4.986   0.228  -7.186
  330   HD11  LEU  49          HD11      LEU  49   4.070  -1.839  -5.197
  331   HD12  LEU  49          HD12      LEU  49   3.557  -0.152  -5.173
  332   HD13  LEU  49          HD13      LEU  49   5.259  -0.559  -4.957
  333   HD21  LEU  49          HD21      LEU  49   6.435  -1.761  -6.830
  334   HD22  LEU  49          HD22      LEU  49   5.789  -1.643  -8.466
  335   HD23  LEU  49          HD23      LEU  49   5.088  -2.787  -7.322
  336    H    ALA  50           H        ALA  50   1.384   0.851  -9.413
  337    HA   ALA  50           HA       ALA  50  -0.783  -0.886  -9.858
  338    HB1  ALA  50           HB1      ALA  50  -0.495   2.044 -10.477
  339    HB2  ALA  50           HB2      ALA  50  -1.135   1.329  -8.996
  340    HB3  ALA  50           HB3      ALA  50  -2.013   1.149 -10.515
  341    H    GLU  51           H        GLU  51   1.250   0.905 -12.113
  342    HA   GLU  51           HA       GLU  51  -0.231   0.516 -14.430
  343    HB2  GLU  51           HB2      GLU  51   1.608   2.129 -14.252
  344    HB3  GLU  51           HB3      GLU  51   2.765   0.812 -14.119
  345    HG2  GLU  51           HG2      GLU  51   2.218   0.089 -16.383
  346    HG3  GLU  51           HG3      GLU  51   1.032   1.386 -16.517
  347    H    ARG  52           H        ARG  52   2.422  -1.432 -13.052
  348    HA   ARG  52           HA       ARG  52   2.427  -3.376 -15.124
  349    HB2  ARG  52           HB2      ARG  52   3.496  -3.413 -12.305
  350    HB3  ARG  52           HB3      ARG  52   3.672  -4.778 -13.398
  351    HG2  ARG  52           HG2      ARG  52   4.988  -3.479 -14.915
  352    HG3  ARG  52           HG3      ARG  52   4.681  -2.007 -13.991
  353    HD2  ARG  52           HD2      ARG  52   5.913  -2.874 -12.111
  354    HD3  ARG  52           HD3      ARG  52   6.113  -4.430 -12.913
  355    HE   ARG  52           HE       ARG  52   7.839  -3.547 -14.136
  356   HH11  ARG  52          HH11      ARG  52   6.056  -0.947 -12.646
  357   HH12  ARG  52          HH12      ARG  52   7.239   0.258 -13.037
  358   HH21  ARG  52          HH21      ARG  52   9.398  -1.973 -14.655
  359   HH22  ARG  52          HH22      ARG  52   9.141  -0.326 -14.183
  360    H    LEU  53           H        LEU  53   0.819  -3.177 -11.988
  361    HA   LEU  53           HA       LEU  53  -0.246  -5.804 -12.023
  362    HB2  LEU  53           HB2      LEU  53  -0.992  -3.321 -10.498
  363    HB3  LEU  53           HB3      LEU  53  -1.831  -4.841 -10.280
  364    HG   LEU  53           HG       LEU  53   1.135  -4.509  -9.859
  365   HD11  LEU  53          HD11      LEU  53   0.768  -4.265  -7.556
  366   HD12  LEU  53          HD12      LEU  53  -0.937  -4.692  -7.695
  367   HD13  LEU  53          HD13      LEU  53  -0.361  -3.145  -8.316
  368   HD21  LEU  53          HD21      LEU  53   0.868  -6.763 -10.111
  369   HD22  LEU  53          HD22      LEU  53  -0.813  -6.737  -9.580
  370   HD23  LEU  53          HD23      LEU  53   0.487  -6.618  -8.396
  371    H    SER  54           H        SER  54  -1.583  -2.682 -13.069
  372    HA   SER  54           HA       SER  54  -3.534  -4.149 -14.681
  373    HB2  SER  54           HB2      SER  54  -4.281  -1.920 -12.770
  374    HB3  SER  54           HB3      SER  54  -5.363  -2.624 -13.970
  375    HG   SER  54           HG       SER  54  -4.246  -4.572 -12.494
  376    H    SER  55           H        SER  55  -3.905  -3.211 -16.657
  377    HA   SER  55           HA       SER  55  -2.573  -0.625 -17.110
  378    HB2  SER  55           HB2      SER  55  -3.043  -2.901 -19.050
  379    HB3  SER  55           HB3      SER  55  -2.314  -1.351 -19.471
  380    HG   SER  55           HG       SER  55  -1.058  -2.374 -17.334
  381    H    SER  56           H        SER  56  -3.883   1.022 -17.447
  382    HA   SER  56           HA       SER  56  -6.131   0.820 -19.232
  383    HB2  SER  56           HB2      SER  56  -7.199   0.071 -17.166
  384    HB3  SER  56           HB3      SER  56  -6.584   1.482 -16.308
  385    HG   SER  56           HG       SER  56  -8.866   1.314 -17.505
  386    H    TRP  57           H        TRP  57  -6.699   2.810 -20.087
  387    HA   TRP  57           HA       TRP  57  -4.797   4.939 -19.601
  388    HB2  TRP  57           HB2      TRP  57  -7.018   4.620 -21.622
  389    HB3  TRP  57           HB3      TRP  57  -6.001   6.053 -21.517
  390    HD1  TRP  57           HD1      TRP  57  -6.121   2.649 -23.035
  391    HE1  TRP  57           HE1      TRP  57  -3.906   2.142 -24.244
  392    HE3  TRP  57           HE3      TRP  57  -3.306   6.522 -21.238
  393    HZ2  TRP  57           HZ2      TRP  57  -1.309   3.236 -24.412
  394    HZ3  TRP  57           HZ3      TRP  57  -0.965   6.719 -21.971
  395    HH2  TRP  57           HH2      TRP  57   0.011   5.109 -23.526
  396    H    LEU  58           H        LEU  58  -7.913   4.121 -18.515
  397    HA   LEU  58           HA       LEU  58  -8.674   6.885 -17.979
  398    HB2  LEU  58           HB2      LEU  58 -10.105   4.301 -17.349
  399    HB3  LEU  58           HB3      LEU  58 -10.754   5.908 -17.084
  400    HG   LEU  58           HG       LEU  58 -10.053   4.739 -19.782
  401   HD11  LEU  58          HD11      LEU  58 -12.414   4.557 -20.154
  402   HD12  LEU  58          HD12      LEU  58 -12.765   5.290 -18.590
  403   HD13  LEU  58          HD13      LEU  58 -12.014   3.696 -18.668
  404   HD21  LEU  58          HD21      LEU  58  -9.809   7.020 -20.075
  405   HD22  LEU  58          HD22      LEU  58 -11.056   7.412 -18.892
  406   HD23  LEU  58          HD23      LEU  58 -11.510   6.774 -20.471
  407    H    ASP  59           H        ASP  59  -7.476   4.065 -16.311
  408    HA   ASP  59           HA       ASP  59  -8.025   4.855 -13.668
  409    HB2  ASP  59           HB2      ASP  59  -5.949   3.000 -14.816
  410    HB3  ASP  59           HB3      ASP  59  -6.094   3.292 -13.087
  411    H    VAL  60           H        VAL  60  -5.272   5.555 -15.771
  412    HA   VAL  60           HA       VAL  60  -3.584   6.625 -13.796
  413    HB   VAL  60           HB       VAL  60  -2.360   7.722 -15.617
  414   HG11  VAL  60          HG11      VAL  60  -1.385   5.744 -15.854
  415   HG12  VAL  60          HG12      VAL  60  -2.624   5.270 -17.015
  416   HG13  VAL  60          HG13      VAL  60  -2.855   4.943 -15.299
  417   HG21  VAL  60          HG21      VAL  60  -4.486   6.637 -17.462
  418   HG22  VAL  60          HG22      VAL  60  -3.062   7.577 -17.907
  419   HG23  VAL  60          HG23      VAL  60  -4.359   8.328 -16.977
  420    H    ASP  61           H        ASP  61  -6.330   8.004 -15.409
  421    HA   ASP  61           HA       ASP  61  -5.755  10.740 -15.029
  422    HB2  ASP  61           HB2      ASP  61  -7.570   9.913 -16.497
  423    HB3  ASP  61           HB3      ASP  61  -8.461   9.375 -15.076
  424    H    HIS  62           H        HIS  62  -7.486   8.392 -13.020
  425    HA   HIS  62           HA       HIS  62  -7.968  10.232 -10.896
  426    HB2  HIS  62           HB2      HIS  62  -9.204   7.992 -11.540
  427    HB3  HIS  62           HB3      HIS  62  -8.015   7.277 -10.454
  428    HD2  HIS  62           HD2      HIS  62  -8.828   7.237  -7.902
  429    HE1  HIS  62           HE1      HIS  62 -11.673  10.340  -8.067
  430    H    ILE  63           H        ILE  63  -5.353   8.114 -11.759
  431    HA   ILE  63           HA       ILE  63  -4.140   7.766  -9.256
  432    HB   ILE  63           HB       ILE  63  -2.922   7.889 -12.018
  433   HG12  ILE  63          HG12      ILE  63  -3.292   5.557 -10.125
  434   HG13  ILE  63          HG13      ILE  63  -4.423   5.971 -11.413
  435   HG21  ILE  63          HG21      ILE  63  -0.864   7.956 -11.194
  436   HG22  ILE  63          HG22      ILE  63  -1.207   6.580 -10.144
  437   HG23  ILE  63          HG23      ILE  63  -1.540   8.219  -9.585
  438   HD11  ILE  63          HD11      ILE  63  -1.878   5.812 -12.596
  439   HD12  ILE  63          HD12      ILE  63  -3.247   4.718 -12.794
  440   HD13  ILE  63          HD13      ILE  63  -2.047   4.410 -11.540
  441    H    GLU  64           H        GLU  64  -3.808  10.353 -11.648
  442    HA   GLU  64           HA       GLU  64  -1.868  11.846 -10.227
  443    HB2  GLU  64           HB2      GLU  64  -3.866  12.626 -12.354
  444    HB3  GLU  64           HB3      GLU  64  -2.673  13.742 -11.704
  445    HG2  GLU  64           HG2      GLU  64  -0.871  12.384 -12.523
  446    HG3  GLU  64           HG3      GLU  64  -1.997  11.127 -13.032
  447    H    LYS  65           H        LYS  65  -5.373  11.785 -10.162
  448    HA   LYS  65           HA       LYS  65  -5.845  14.185  -8.794
  449    HB2  LYS  65           HB2      LYS  65  -7.427  11.635  -9.015
  450    HB3  LYS  65           HB3      LYS  65  -8.041  13.073  -8.210
  451    HG2  LYS  65           HG2      LYS  65  -7.850  14.343 -10.268
  452    HG3  LYS  65           HG3      LYS  65  -7.157  12.942 -11.088
  453    HD2  LYS  65           HD2      LYS  65  -9.230  11.702 -10.736
  454    HD3  LYS  65           HD3      LYS  65  -9.922  13.081  -9.890
  455    HE2  LYS  65           HE2      LYS  65  -9.730  14.429 -11.918
  456    HE3  LYS  65           HE3      LYS  65  -9.009  13.060 -12.762
  457    HZ1  LYS  65           HZ1      LYS  65 -11.025  12.352 -13.268
  458    HZ2  LYS  65           HZ2      LYS  65 -11.719  13.669 -12.462
  459    HZ3  LYS  65           HZ3      LYS  65 -11.429  12.225 -11.628
  460    H    GLU  66           H        GLU  66  -5.570  10.862  -7.378
  461    HA   GLU  66           HA       GLU  66  -5.785  12.091  -4.745
  462    HB2  GLU  66           HB2      GLU  66  -5.312   9.145  -5.012
  463    HB3  GLU  66           HB3      GLU  66  -6.198  10.042  -3.794
  464    HG2  GLU  66           HG2      GLU  66  -7.902  10.577  -5.586
  465    HG3  GLU  66           HG3      GLU  66  -7.094   9.359  -6.572
  466    H    VAL  67           H        VAL  67  -3.216  11.577  -6.780
  467    HA   VAL  67           HA       VAL  67  -1.277  10.431  -5.137
  468    HB   VAL  67           HB       VAL  67  -1.029  11.026  -7.595
  469   HG11  VAL  67          HG11      VAL  67  -1.554  13.315  -7.704
  470   HG12  VAL  67          HG12      VAL  67   0.187  13.219  -7.973
  471   HG13  VAL  67          HG13      VAL  67  -0.435  13.718  -6.400
  472   HG21  VAL  67          HG21      VAL  67   0.927  10.141  -6.954
  473   HG22  VAL  67          HG22      VAL  67   0.995  11.105  -5.477
  474   HG23  VAL  67          HG23      VAL  67   1.509  11.805  -7.012
  475    H    ASP  68           H        ASP  68  -2.516  13.718  -5.168
  476    HA   ASP  68           HA       ASP  68  -0.588  14.584  -3.163
  477    HB2  ASP  68           HB2      ASP  68  -2.839  16.012  -4.586
  478    HB3  ASP  68           HB3      ASP  68  -1.916  16.752  -3.282
  479    H    GLN  69           H        GLN  69  -3.369  12.846  -3.131
  480    HA   GLN  69           HA       GLN  69  -4.328  13.946  -0.578
  481    HB2  GLN  69           HB2      GLN  69  -5.703  12.065  -2.503
  482    HB3  GLN  69           HB3      GLN  69  -6.391  12.667  -1.003
  483    HG2  GLN  69           HG2      GLN  69  -5.621  14.339  -3.384
  484    HG3  GLN  69           HG3      GLN  69  -7.258  13.870  -2.930
  485   HE21  GLN  69          HE21      GLN  69  -5.233  16.376  -2.918
  486   HE22  GLN  69          HE22      GLN  69  -5.789  17.227  -1.523
  487    H    GLY  70           H        GLY  70  -1.985  12.062  -1.067
  488    HA2  GLY  70           HA2      GLY  70  -1.202  10.609   0.683
  489    HA3  GLY  70           HA3      GLY  70  -2.853  10.075   0.925
  490    H    LYS  71           H        LYS  71  -1.764  10.312  -2.326
  491    HA   LYS  71           HA       LYS  71  -0.703   8.826  -3.756
  492    HB2  LYS  71           HB2      LYS  71   0.426   7.509  -2.125
  493    HB3  LYS  71           HB3      LYS  71  -1.085   6.831  -1.534
  494    HG2  LYS  71           HG2      LYS  71   0.120   5.174  -2.809
  495    HG3  LYS  71           HG3      LYS  71  -1.366   5.621  -3.652
  496    HD2  LYS  71           HD2      LYS  71   0.582   5.396  -5.172
  497    HD3  LYS  71           HD3      LYS  71  -0.118   7.013  -5.189
  498    HE2  LYS  71           HE2      LYS  71   1.963   6.720  -3.204
  499    HE3  LYS  71           HE3      LYS  71   2.534   6.368  -4.829
  500    HZ1  LYS  71           HZ1      LYS  71   2.844   8.665  -4.457
  501    HZ2  LYS  71           HZ2      LYS  71   1.268   8.872  -3.871
  502    HZ3  LYS  71           HZ3      LYS  71   1.523   8.532  -5.508
  503    H    SER  72           H        SER  72  -1.557   7.800  -5.441
  504    HA   SER  72           HA       SER  72  -4.285   6.734  -5.223
  505    HB2  SER  72           HB2      SER  72  -4.022   9.091  -6.261
  506    HB3  SER  72           HB3      SER  72  -3.357   8.237  -7.643
  507    HG   SER  72           HG       SER  72  -5.562   8.449  -7.955
  508    H    GLY  73           H        GLY  73  -1.130   6.665  -6.756
  509    HA2  GLY  73           HA2      GLY  73  -1.556   4.875  -8.819
  510    HA3  GLY  73           HA3      GLY  73  -0.062   4.976  -7.886
  511    H    THR  74           H        THR  74  -0.240   3.868  -5.663
  512    HA   THR  74           HA       THR  74  -1.198   1.191  -6.172
  513    HB   THR  74           HB       THR  74   0.316   2.197  -3.755
  514    HG1  THR  74           HG1      THR  74   1.189   2.171  -6.173
  515   HG21  THR  74          HG21      THR  74   0.390   0.068  -3.032
  516   HG22  THR  74          HG22      THR  74   0.671  -0.566  -4.652
  517   HG23  THR  74          HG23      THR  74  -0.971  -0.204  -4.120
  518    H    ARG  75           H        ARG  75  -1.912   3.886  -4.015
  519    HA   ARG  75           HA       ARG  75  -3.498   2.523  -2.142
  520    HB2  ARG  75           HB2      ARG  75  -2.620   4.855  -1.863
  521    HB3  ARG  75           HB3      ARG  75  -3.825   5.397  -3.018
  522    HG2  ARG  75           HG2      ARG  75  -5.605   4.662  -1.562
  523    HG3  ARG  75           HG3      ARG  75  -4.434   4.038  -0.404
  524    HD2  ARG  75           HD2      ARG  75  -3.572   6.306  -0.075
  525    HD3  ARG  75           HD3      ARG  75  -4.756   6.920  -1.229
  526    HE   ARG  75           HE       ARG  75  -6.113   5.509   0.776
  527   HH11  ARG  75          HH11      ARG  75  -4.255   8.417   0.363
  528   HH12  ARG  75          HH12      ARG  75  -5.069   9.280   1.625
  529   HH21  ARG  75          HH21      ARG  75  -7.194   6.620   2.450
  530   HH22  ARG  75          HH22      ARG  75  -6.742   8.249   2.823
  531    H    GLU  76           H        GLU  76  -4.456   4.246  -5.123
  532    HA   GLU  76           HA       GLU  76  -7.226   3.857  -4.825
  533    HB2  GLU  76           HB2      GLU  76  -6.326   5.487  -6.389
  534    HB3  GLU  76           HB3      GLU  76  -5.586   4.210  -7.349
  535    HG2  GLU  76           HG2      GLU  76  -7.902   3.328  -7.764
  536    HG3  GLU  76           HG3      GLU  76  -8.517   4.773  -6.966
  537    H    LEU  77           H        LEU  77  -4.755   1.904  -6.438
  538    HA   LEU  77           HA       LEU  77  -6.504   0.011  -7.569
  539    HB2  LEU  77           HB2      LEU  77  -4.181   0.268  -8.277
  540    HB3  LEU  77           HB3      LEU  77  -3.627  -0.292  -6.710
  541    HG   LEU  77           HG       LEU  77  -4.622  -2.506  -7.159
  542   HD11  LEU  77          HD11      LEU  77  -5.564  -1.101  -9.601
  543   HD12  LEU  77          HD12      LEU  77  -6.368  -2.322  -8.614
  544   HD13  LEU  77          HD13      LEU  77  -5.099  -2.796  -9.743
  545   HD21  LEU  77          HD21      LEU  77  -2.257  -1.664  -7.910
  546   HD22  LEU  77          HD22      LEU  77  -2.925  -1.893  -9.527
  547   HD23  LEU  77          HD23      LEU  77  -2.848  -3.251  -8.403
  548    H    LEU  78           H        LEU  78  -4.756   0.015  -4.460
  549    HA   LEU  78           HA       LEU  78  -5.690  -2.538  -3.647
  550    HB2  LEU  78           HB2      LEU  78  -4.626  -0.226  -2.008
  551    HB3  LEU  78           HB3      LEU  78  -4.924  -1.834  -1.369
  552    HG   LEU  78           HG       LEU  78  -2.931  -1.146  -3.535
  553   HD11  LEU  78          HD11      LEU  78  -2.335  -2.114  -0.758
  554   HD12  LEU  78          HD12      LEU  78  -2.456  -0.398  -1.148
  555   HD13  LEU  78          HD13      LEU  78  -1.238  -1.399  -1.939
  556   HD21  LEU  78          HD21      LEU  78  -4.136  -3.639  -2.765
  557   HD22  LEU  78          HD22      LEU  78  -2.407  -3.664  -2.419
  558   HD23  LEU  78          HD23      LEU  78  -2.975  -3.306  -4.050
  559    H    TRP  79           H        TRP  79  -6.898   0.740  -3.104
  560    HA   TRP  79           HA       TRP  79  -9.037  -0.149  -1.383
  561    HB2  TRP  79           HB2      TRP  79  -8.191   2.506  -2.479
  562    HB3  TRP  79           HB3      TRP  79  -9.785   2.322  -1.755
  563    HD1  TRP  79           HD1      TRP  79  -6.134   2.661  -0.872
  564    HE1  TRP  79           HE1      TRP  79  -5.881   2.766   1.689
  565    HE3  TRP  79           HE3      TRP  79 -10.900   1.386   0.470
  566    HZ2  TRP  79           HZ2      TRP  79  -7.489   2.362   3.974
  567    HZ3  TRP  79           HZ3      TRP  79 -11.462   1.270   2.861
  568    HH2  TRP  79           HH2      TRP  79  -9.790   1.748   4.578
  569    H    SER  80           H        SER  80  -8.647  -0.257  -4.673
  570    HA   SER  80           HA       SER  80 -11.075   0.656  -5.704
  571    HB2  SER  80           HB2      SER  80  -9.179   0.084  -7.133
  572    HB3  SER  80           HB3      SER  80  -9.342  -1.617  -6.698
  573    HG   SER  80           HG       SER  80 -11.693  -0.971  -7.543
  574    H    TRP  81           H        TRP  81 -10.267  -2.541  -4.359
  575    HA   TRP  81           HA       TRP  81 -12.947  -3.504  -4.925
  576    HB2  TRP  81           HB2      TRP  81 -10.470  -4.728  -3.745
  577    HB3  TRP  81           HB3      TRP  81 -12.030  -5.517  -3.524
  578    HD1  TRP  81           HD1      TRP  81  -9.262  -5.094  -6.006
  579    HE1  TRP  81           HE1      TRP  81  -9.841  -6.348  -8.178
  580    HE3  TRP  81           HE3      TRP  81 -14.184  -6.118  -5.069
  581    HZ2  TRP  81           HZ2      TRP  81 -12.087  -7.604  -9.341
  582    HZ3  TRP  81           HZ3      TRP  81 -15.476  -7.349  -6.761
  583    HH2  TRP  81           HH2      TRP  81 -14.448  -8.075  -8.854
  584    H    ALA  82           H        ALA  82 -11.340  -4.153  -1.863
  585    HA   ALA  82           HA       ALA  82 -13.646  -2.951  -0.480
  586    HB1  ALA  82           HB1      ALA  82 -11.970  -5.344   0.073
  587    HB2  ALA  82           HB2      ALA  82 -13.707  -5.112   0.262
  588    HB3  ALA  82           HB3      ALA  82 -12.595  -4.443   1.454
  589    H    GLN  83           H        GLN  83 -10.575  -3.830   0.947
  590    HA   GLN  83           HA       GLN  83 -10.039  -0.985   1.482
  591    HB2  GLN  83           HB2      GLN  83  -9.279  -3.400   3.151
  592    HB3  GLN  83           HB3      GLN  83  -8.812  -1.737   3.503
  593    HG2  GLN  83           HG2      GLN  83 -11.211  -1.151   3.684
  594    HG3  GLN  83           HG3      GLN  83 -11.608  -2.854   3.463
  595   HE21  GLN  83          HE21      GLN  83 -12.123  -3.779   5.306
  596   HE22  GLN  83          HE22      GLN  83 -11.395  -3.472   6.841
  597    H    LYS  84           H        LYS  84  -8.429  -4.141   1.139
  598    HA   LYS  84           HA       LYS  84  -6.487  -2.843  -0.631
  599    HB2  LYS  84           HB2      LYS  84  -5.123  -3.103   1.252
  600    HB3  LYS  84           HB3      LYS  84  -5.905  -4.600   1.739
  601    HG2  LYS  84           HG2      LYS  84  -4.731  -5.859   0.160
  602    HG3  LYS  84           HG3      LYS  84  -4.267  -4.436  -0.762
  603    HD2  LYS  84           HD2      LYS  84  -2.345  -5.223   0.418
  604    HD3  LYS  84           HD3      LYS  84  -2.871  -3.722   1.177
  605    HE2  LYS  84           HE2      LYS  84  -2.229  -5.560   2.761
  606    HE3  LYS  84           HE3      LYS  84  -3.846  -4.888   3.000
  607    HZ1  LYS  84           HZ1      LYS  84  -3.634  -7.207   1.236
  608    HZ2  LYS  84           HZ2      LYS  84  -4.834  -6.808   2.364
  609    HZ3  LYS  84           HZ3      LYS  84  -3.371  -7.483   2.886
  610    H    ASN  85           H        ASN  85  -7.958  -5.845   0.486
  611    HA   ASN  85           HA       ASN  85  -8.436  -7.839  -0.491
  612    HB2  ASN  85           HB2      ASN  85  -9.939  -6.101  -1.686
  613    HB3  ASN  85           HB3      ASN  85  -8.874  -6.358  -3.067
  614   HD21  ASN  85          HD21      ASN  85 -10.171  -7.459  -4.422
  615   HD22  ASN  85          HD22      ASN  85 -10.919  -8.971  -4.053
  616    H    LYS  86           H        LYS  86  -5.677  -7.172  -0.543
  617    HA   LYS  86           HA       LYS  86  -4.831  -8.829  -2.796
  618    HB2  LYS  86           HB2      LYS  86  -4.244  -6.022  -2.482
  619    HB3  LYS  86           HB3      LYS  86  -2.758  -6.954  -2.372
  620    HG2  LYS  86           HG2      LYS  86  -2.913  -6.459  -4.623
  621    HG3  LYS  86           HG3      LYS  86  -3.571  -8.095  -4.537
  622    HD2  LYS  86           HD2      LYS  86  -5.846  -6.806  -4.234
  623    HD3  LYS  86           HD3      LYS  86  -4.961  -5.503  -5.031
  624    HE2  LYS  86           HE2      LYS  86  -5.406  -8.294  -6.086
  625    HE3  LYS  86           HE3      LYS  86  -6.163  -6.814  -6.675
  626    HZ1  LYS  86           HZ1      LYS  86  -3.865  -6.023  -7.207
  627    HZ2  LYS  86           HZ2      LYS  86  -4.398  -7.329  -8.137
  628    HZ3  LYS  86           HZ3      LYS  86  -3.304  -7.585  -6.871
  629    H    THR  87           H        THR  87  -2.443  -9.493  -2.422
  630    HA   THR  87           HA       THR  87  -1.968  -9.769   0.465
  631    HB   THR  87           HB       THR  87  -1.105 -12.027   0.131
  632    HG1  THR  87           HG1      THR  87  -1.825 -12.904  -2.104
  633   HG21  THR  87          HG21      THR  87  -3.145 -13.110   0.087
  634   HG22  THR  87          HG22      THR  87  -3.779 -12.090  -1.203
  635   HG23  THR  87          HG23      THR  87  -3.641 -11.453   0.434
  636    H    ILE  88           H        ILE  88   0.267 -10.175   1.035
  637    HA   ILE  88           HA       ILE  88   2.030  -8.358  -0.148
  638    HB   ILE  88           HB       ILE  88   2.279 -10.473   1.936
  639   HG12  ILE  88          HG12      ILE  88   3.115  -8.438   3.220
  640   HG13  ILE  88          HG13      ILE  88   2.717  -7.484   1.799
  641   HG21  ILE  88          HG21      ILE  88   4.593  -9.223   0.515
  642   HG22  ILE  88          HG22      ILE  88   4.351 -10.901   0.997
  643   HG23  ILE  88          HG23      ILE  88   4.709  -9.677   2.215
  644   HD11  ILE  88          HD11      ILE  88   0.787  -9.117   3.428
  645   HD12  ILE  88          HD12      ILE  88   0.383  -8.136   2.020
  646   HD13  ILE  88          HD13      ILE  88   0.980  -7.366   3.489
  647    H    GLY  89           H        GLY  89   1.738 -11.864  -0.570
  648    HA2  GLY  89           HA2      GLY  89   4.061 -12.255  -2.104
  649    HA3  GLY  89           HA3      GLY  89   2.625 -13.267  -2.165
  650    H    ASP  90           H        ASP  90   0.796 -11.296  -3.072
  651    HA   ASP  90           HA       ASP  90   1.178 -11.466  -5.861
  652    HB2  ASP  90           HB2      ASP  90  -1.042 -11.316  -4.771
  653    HB3  ASP  90           HB3      ASP  90  -0.700  -9.642  -4.345
  654    H    LEU  91           H        LEU  91   1.575  -8.750  -3.607
  655    HA   LEU  91           HA       LEU  91   2.276  -6.884  -5.665
  656    HB2  LEU  91           HB2      LEU  91   1.835  -6.808  -2.820
  657    HB3  LEU  91           HB3      LEU  91   3.287  -5.921  -3.233
  658    HG   LEU  91           HG       LEU  91   1.360  -4.426  -3.143
  659   HD11  LEU  91          HD11      LEU  91   3.209  -4.079  -4.806
  660   HD12  LEU  91          HD12      LEU  91   1.678  -3.298  -5.195
  661   HD13  LEU  91          HD13      LEU  91   2.148  -4.782  -6.024
  662   HD21  LEU  91          HD21      LEU  91  -0.118  -5.033  -5.425
  663   HD22  LEU  91          HD22      LEU  91  -0.630  -5.221  -3.746
  664   HD23  LEU  91          HD23      LEU  91   0.096  -6.580  -4.604
  665    H    LEU  92           H        LEU  92   4.076  -9.133  -3.694
  666    HA   LEU  92           HA       LEU  92   6.624  -7.988  -3.897
  667    HB2  LEU  92           HB2      LEU  92   5.746 -10.846  -3.621
  668    HB3  LEU  92           HB3      LEU  92   7.442 -10.398  -3.672
  669    HG   LEU  92           HG       LEU  92   5.469  -9.383  -1.622
  670   HD11  LEU  92          HD11      LEU  92   7.018 -11.863  -1.793
  671   HD12  LEU  92          HD12      LEU  92   5.621 -11.459  -0.796
  672   HD13  LEU  92          HD13      LEU  92   7.237 -10.970  -0.288
  673   HD21  LEU  92          HD21      LEU  92   7.066  -7.880  -1.229
  674   HD22  LEU  92          HD22      LEU  92   8.195  -8.682  -2.319
  675   HD23  LEU  92          HD23      LEU  92   8.058  -9.214  -0.645
  676    H    GLN  93           H        GLN  93   4.791  -9.895  -6.175
  677    HA   GLN  93           HA       GLN  93   6.847 -10.633  -7.936
  678    HB2  GLN  93           HB2      GLN  93   3.913 -10.082  -8.403
  679    HB3  GLN  93           HB3      GLN  93   4.978 -10.761  -9.627
  680    HG2  GLN  93           HG2      GLN  93   5.416 -12.683  -8.210
  681    HG3  GLN  93           HG3      GLN  93   4.396 -11.998  -6.944
  682   HE21  GLN  93          HE21      GLN  93   2.444 -12.809  -6.858
  683   HE22  GLN  93          HE22      GLN  93   1.546 -13.462  -8.184
  684    H    VAL  94           H        VAL  94   4.819  -7.697  -7.851
  685    HA   VAL  94           HA       VAL  94   6.227  -6.607 -10.141
  686    HB   VAL  94           HB       VAL  94   4.801  -4.575  -9.777
  687   HG11  VAL  94          HG11      VAL  94   2.832  -5.578 -10.708
  688   HG12  VAL  94          HG12      VAL  94   3.262  -7.153 -10.043
  689   HG13  VAL  94          HG13      VAL  94   4.241  -6.441 -11.325
  690   HG21  VAL  94          HG21      VAL  94   3.462  -4.325  -8.005
  691   HG22  VAL  94          HG22      VAL  94   4.376  -5.641  -7.268
  692   HG23  VAL  94          HG23      VAL  94   2.868  -5.981  -8.117
  693    H    LEU  95           H        LEU  95   6.416  -6.450  -6.697
  694    HA   LEU  95           HA       LEU  95   7.740  -3.989  -6.370
  695    HB2  LEU  95           HB2      LEU  95   7.339  -6.426  -4.793
  696    HB3  LEU  95           HB3      LEU  95   8.851  -5.618  -4.445
  697    HG   LEU  95           HG       LEU  95   7.758  -3.666  -3.675
  698   HD11  LEU  95          HD11      LEU  95   5.418  -4.743  -5.159
  699   HD12  LEU  95          HD12      LEU  95   6.064  -3.102  -5.098
  700   HD13  LEU  95          HD13      LEU  95   5.132  -3.733  -3.742
  701   HD21  LEU  95          HD21      LEU  95   6.428  -4.473  -1.860
  702   HD22  LEU  95          HD22      LEU  95   7.703  -5.651  -2.171
  703   HD23  LEU  95          HD23      LEU  95   6.058  -5.964  -2.726
  704    H    GLN  96           H        GLN  96   8.957  -7.248  -7.000
  705    HA   GLN  96           HA       GLN  96  11.707  -6.599  -6.942
  706    HB2  GLN  96           HB2      GLN  96  10.198  -8.848  -8.284
  707    HB3  GLN  96           HB3      GLN  96  11.953  -8.737  -8.271
  708    HG2  GLN  96           HG2      GLN  96  11.938  -8.819  -5.827
  709    HG3  GLN  96           HG3      GLN  96  10.179  -8.941  -5.848
  710   HE21  GLN  96          HE21      GLN  96   9.731 -10.928  -5.188
  711   HE22  GLN  96          HE22      GLN  96  10.412 -12.380  -5.832
  712    H    GLU  97           H        GLU  97   9.311  -6.662  -9.537
  713    HA   GLU  97           HA       GLU  97  11.072  -6.198 -11.691
  714    HB2  GLU  97           HB2      GLU  97   8.131  -5.613 -11.319
  715    HB3  GLU  97           HB3      GLU  97   8.966  -5.345 -12.842
  716    HG2  GLU  97           HG2      GLU  97   8.663  -7.986 -11.421
  717    HG3  GLU  97           HG3      GLU  97   7.777  -7.461 -12.851
  718    H    MET  98           H        MET  98   9.197  -3.992  -9.650
  719    HA   MET  98           HA       MET  98  10.055  -1.625 -10.983
  720    HB2  MET  98           HB2      MET  98   7.967  -1.843  -9.604
  721    HB3  MET  98           HB3      MET  98   8.984  -1.851  -8.169
  722    HG2  MET  98           HG2      MET  98   8.070   0.352  -8.540
  723    HG3  MET  98           HG3      MET  98   9.820   0.374  -8.755
  724    HE1  MET  98           HE1      MET  98  11.038   0.941 -10.649
  725    HE2  MET  98           HE2      MET  98  10.231   2.503 -10.500
  726    HE3  MET  98           HE3      MET  98  10.406   1.749 -12.085
  727    H    GLY  99           H        GLY  99  11.191  -3.381  -8.139
  728    HA2  GLY  99           HA2      GLY  99  13.462  -3.346  -7.431
  729    HA3  GLY  99           HA3      GLY  99  13.660  -1.793  -8.236
  730    H    HIS 100           H        HIS 100  10.988  -2.613  -6.127
  731    HA   HIS 100           HA       HIS 100  11.439  -0.284  -4.511
  732    HB2  HIS 100           HB2      HIS 100   9.202  -1.519  -5.184
  733    HB3  HIS 100           HB3      HIS 100   9.522  -2.428  -3.710
  734    HD2  HIS 100           HD2      HIS 100   7.179   0.059  -4.342
  735    HE1  HIS 100           HE1      HIS 100   9.033   1.656  -0.915
  736    H    ARG 101           H        ARG 101  13.471  -0.675  -3.591
  737    HA   ARG 101           HA       ARG 101  14.172  -2.923  -2.053
  738    HB2  ARG 101           HB2      ARG 101  15.160  -0.080  -2.075
  739    HB3  ARG 101           HB3      ARG 101  15.905  -1.340  -1.096
  740    HG2  ARG 101           HG2      ARG 101  16.425  -2.614  -3.107
  741    HG3  ARG 101           HG3      ARG 101  15.651  -1.377  -4.098
  742    HD2  ARG 101           HD2      ARG 101  17.283   0.269  -3.320
  743    HD3  ARG 101           HD3      ARG 101  18.051  -0.962  -2.317
  744    HE   ARG 101           HE       ARG 101  18.000  -1.889  -4.954
  745   HH11  ARG 101          HH11      ARG 101  19.489   0.630  -3.067
  746   HH12  ARG 101          HH12      ARG 101  20.906   0.719  -4.059
  747   HH21  ARG 101          HH21      ARG 101  19.861  -1.788  -6.268
  748   HH22  ARG 101          HH22      ARG 101  21.116  -0.655  -5.886
  749    H    ARG 102           H        ARG 102  12.717   0.172  -1.122
  750    HA   ARG 102           HA       ARG 102  12.912  -0.189   1.669
  751    HB2  ARG 102           HB2      ARG 102  12.488   1.996   0.559
  752    HB3  ARG 102           HB3      ARG 102  10.863   1.449   0.169
  753    HG2  ARG 102           HG2      ARG 102  10.811   2.873   2.117
  754    HG3  ARG 102           HG3      ARG 102  10.382   1.218   2.570
  755    HD2  ARG 102           HD2      ARG 102  12.565   0.831   3.474
  756    HD3  ARG 102           HD3      ARG 102  13.154   2.371   2.849
  757    HE   ARG 102           HE       ARG 102  11.065   3.013   4.508
  758   HH11  ARG 102          HH11      ARG 102  14.080   1.297   4.834
  759   HH12  ARG 102          HH12      ARG 102  14.308   1.745   6.491
  760   HH21  ARG 102          HH21      ARG 102  11.354   3.622   6.678
  761   HH22  ARG 102          HH22      ARG 102  12.752   3.071   7.544
  762    H    ALA 103           H        ALA 103  10.397  -1.038  -0.652
  763    HA   ALA 103           HA       ALA 103   8.398  -1.793   1.180
  764    HB1  ALA 103           HB1      ALA 103   7.220  -2.502  -0.616
  765    HB2  ALA 103           HB2      ALA 103   8.592  -3.356  -1.323
  766    HB3  ALA 103           HB3      ALA 103   8.460  -1.605  -1.494
  767    H    ILE 104           H        ILE 104  11.109  -3.583  -0.206
  768    HA   ILE 104           HA       ILE 104  10.436  -6.139   0.750
  769    HB   ILE 104           HB       ILE 104  13.126  -4.903   0.133
  770   HG12  ILE 104          HG12      ILE 104  11.539  -6.974  -1.398
  771   HG13  ILE 104          HG13      ILE 104  11.435  -5.245  -1.715
  772   HG21  ILE 104          HG21      ILE 104  12.621  -7.281   1.590
  773   HG22  ILE 104          HG22      ILE 104  14.166  -6.665   1.002
  774   HG23  ILE 104          HG23      ILE 104  13.206  -7.747  -0.008
  775   HD11  ILE 104          HD11      ILE 104  14.174  -6.178  -1.695
  776   HD12  ILE 104          HD12      ILE 104  13.292  -5.272  -2.925
  777   HD13  ILE 104          HD13      ILE 104  13.182  -7.032  -2.878
  778    H    HIS 105           H        HIS 105  12.338  -3.517   2.189
  779    HA   HIS 105           HA       HIS 105  13.133  -4.852   4.529
  780    HB2  HIS 105           HB2      HIS 105  14.147  -2.748   3.788
  781    HB3  HIS 105           HB3      HIS 105  12.632  -1.900   4.070
  782    HD2  HIS 105           HD2      HIS 105  12.430  -0.792   6.509
  783    HE1  HIS 105           HE1      HIS 105  15.532  -2.902   8.427
  784    H    LEU 106           H        LEU 106  10.306  -2.766   3.913
  785    HA   LEU 106           HA       LEU 106   9.269  -3.126   6.570
  786    HB2  LEU 106           HB2      LEU 106   8.803  -1.385   4.407
  787    HB3  LEU 106           HB3      LEU 106   7.277  -2.182   4.730
  788    HG   LEU 106           HG       LEU 106   7.106  -0.321   6.076
  789   HD11  LEU 106          HD11      LEU 106   6.917  -1.127   8.174
  790   HD12  LEU 106          HD12      LEU 106   8.558  -1.772   8.195
  791   HD13  LEU 106          HD13      LEU 106   7.273  -2.658   7.373
  792   HD21  LEU 106          HD21      LEU 106   9.117   0.795   5.782
  793   HD22  LEU 106          HD22      LEU 106  10.074  -0.559   6.384
  794   HD23  LEU 106          HD23      LEU 106   9.129   0.420   7.506
  795    H    ILE 107           H        ILE 107   8.916  -4.859   3.595
  796    HA   ILE 107           HA       ILE 107   6.375  -5.990   4.014
  797    HB   ILE 107           HB       ILE 107   7.970  -6.039   1.907
  798   HG12  ILE 107          HG12      ILE 107   6.631  -8.226   1.250
  799   HG13  ILE 107          HG13      ILE 107   5.793  -7.875   2.759
  800   HG21  ILE 107          HG21      ILE 107   9.697  -7.454   2.840
  801   HG22  ILE 107          HG22      ILE 107   8.888  -8.293   1.515
  802   HG23  ILE 107          HG23      ILE 107   8.512  -8.715   3.186
  803   HD11  ILE 107          HD11      ILE 107   5.236  -5.648   1.928
  804   HD12  ILE 107          HD12      ILE 107   4.632  -6.913   0.858
  805   HD13  ILE 107          HD13      ILE 107   6.077  -6.003   0.419
  806    H    THR 108           H        THR 108   9.371  -6.596   5.544
  807    HA   THR 108           HA       THR 108   8.984  -9.294   6.323
  808    HB   THR 108           HB       THR 108  10.726  -8.877   8.009
  809    HG1  THR 108           HG1      THR 108  10.974  -6.206   7.122
  810   HG21  THR 108          HG21      THR 108  11.609  -9.391   5.890
  811   HG22  THR 108          HG22      THR 108  12.484  -7.945   6.393
  812   HG23  THR 108          HG23      THR 108  11.166  -7.819   5.227
  813    H    ASN 109           H        ASN 109   7.444  -6.439   7.285
  814    HA   ASN 109           HA       ASN 109   6.908  -7.059  10.014
  815    HB2  ASN 109           HB2      ASN 109   6.723  -4.774   9.096
  816    HB3  ASN 109           HB3      ASN 109   5.368  -5.287   8.098
  817   HD21  ASN 109          HD21      ASN 109   6.436  -5.036  11.457
  818   HD22  ASN 109          HD22      ASN 109   4.867  -4.742  12.114
  819    H    TYR 110           H        TYR 110   5.501  -8.021   6.991
  820    HA   TYR 110           HA       TYR 110   3.000  -8.936   8.011
  821    HB2  TYR 110           HB2      TYR 110   3.179  -8.429   5.665
  822    HB3  TYR 110           HB3      TYR 110   4.516  -9.553   5.468
  823    HD1  TYR 110           HD1      TYR 110   0.886  -9.450   6.355
  824    HD2  TYR 110           HD2      TYR 110   4.108 -11.724   4.753
  825    HE1  TYR 110           HE1      TYR 110  -0.689 -11.220   5.704
  826    HE2  TYR 110           HE2      TYR 110   2.537 -13.497   4.098
  827    HH   TYR 110           HH       TYR 110  -0.174 -14.069   5.232
  828    H    GLY 111           H        GLY 111   2.504 -10.794   9.014
  829    HA2  GLY 111           HA2      GLY 111   4.654 -12.644   9.625
  830    HA3  GLY 111           HA3      GLY 111   3.038 -12.659  10.316
  831    H    ALA 112           H        ALA 112   4.839 -14.726   8.977
  832    HA   ALA 112           HA       ALA 112   3.319 -15.513   6.645
  833    HB1  ALA 112           HB1      ALA 112   4.880 -17.524   6.739
  834    HB2  ALA 112           HB2      ALA 112   5.697 -16.684   8.056
  835    HB3  ALA 112           HB3      ALA 112   5.617 -15.947   6.457
  836    H    VAL 113           H        VAL 113   2.701 -15.735   9.837
  837    HA   VAL 113           HA       VAL 113   1.960 -18.410  10.268
  838    HB   VAL 113           HB       VAL 113   0.912 -15.861  11.509
  839   HG11  VAL 113          HG11      VAL 113   0.599 -18.288  13.084
  840   HG12  VAL 113          HG12      VAL 113  -0.367 -18.297  11.608
  841   HG13  VAL 113          HG13      VAL 113  -0.546 -16.984  12.773
  842   HG21  VAL 113          HG21      VAL 113   2.602 -15.984  12.987
  843   HG22  VAL 113          HG22      VAL 113   3.378 -16.957  11.738
  844   HG23  VAL 113          HG23      VAL 113   2.537 -17.744  13.072
  845    H    LEU 114           H        LEU 114   0.093 -15.643   9.041
  846    HA   LEU 114           HA       LEU 114  -2.068 -17.514   8.340
  847    HB2  LEU 114           HB2      LEU 114  -2.194 -14.516   8.686
  848    HB3  LEU 114           HB3      LEU 114  -3.543 -15.545   8.250
  849    HG   LEU 114           HG       LEU 114  -2.048 -15.655  10.872
  850   HD11  LEU 114          HD11      LEU 114  -3.430 -13.617  10.532
  851   HD12  LEU 114          HD12      LEU 114  -3.986 -14.645  11.854
  852   HD13  LEU 114          HD13      LEU 114  -4.835 -14.660  10.308
  853   HD21  LEU 114          HD21      LEU 114  -2.864 -17.822  10.480
  854   HD22  LEU 114          HD22      LEU 114  -4.359 -17.221   9.762
  855   HD23  LEU 114          HD23      LEU 114  -4.086 -17.057  11.497
  856    H    SER 115           H        SER 115  -2.581 -17.816   6.256
  857    HA   SER 115           HA       SER 115  -1.402 -16.002   4.258
  858    HB2  SER 115           HB2      SER 115  -1.643 -19.014   4.050
  859    HB3  SER 115           HB3      SER 115  -1.035 -17.945   2.787
  860    HG   SER 115           HG       SER 115   0.178 -17.701   5.265
  861    HA   PRO 116           HA       PRO 116  -5.916 -16.142   3.450
  862    HB2  PRO 116           HB2      PRO 116  -6.177 -13.570   2.701
  863    HB3  PRO 116           HB3      PRO 116  -6.101 -14.049   4.401
  864    HG2  PRO 116           HG2      PRO 116  -3.950 -12.924   2.651
  865    HG3  PRO 116           HG3      PRO 116  -4.343 -12.528   4.334
  866    HD2  PRO 116           HD2      PRO 116  -2.310 -14.206   3.608
  867    HD3  PRO 116           HD3      PRO 116  -3.170 -14.319   5.155
  868    H    SER 117           H        SER 117  -4.681 -17.508   1.666
  869    HA   SER 117           HA       SER 117  -4.132 -16.339  -0.840
  870    HB2  SER 117           HB2      SER 117  -4.242 -18.643  -1.713
  871    HB3  SER 117           HB3      SER 117  -3.307 -18.560  -0.221
  872    HG   SER 117           HG       SER 117  -4.623 -20.189   0.224
  873    H    GLU 118           H        GLU 118  -7.086 -17.548   0.593
  874    HA   GLU 118           HA       GLU 118  -9.270 -17.477  -0.014
  875    HB2  GLU 118           HB2      GLU 118  -8.284 -15.207  -1.747
  876    HB3  GLU 118           HB3      GLU 118  -9.980 -15.578  -1.471
  877    HG2  GLU 118           HG2      GLU 118  -9.687 -15.159   0.918
  878    HG3  GLU 118           HG3      GLU 118  -7.983 -14.799   0.646
  879    H    LYS 119           H        LYS 119  -7.777 -19.425  -1.306
  880    HA   LYS 119           HA       LYS 119  -8.073 -19.503  -4.098
  881    HB2  LYS 119           HB2      LYS 119  -7.855 -21.711  -2.052
  882    HB3  LYS 119           HB3      LYS 119  -7.886 -22.013  -3.782
  883    HG2  LYS 119           HG2      LYS 119  -5.837 -20.316  -2.369
  884    HG3  LYS 119           HG3      LYS 119  -5.611 -22.002  -2.834
  885    HD2  LYS 119           HD2      LYS 119  -6.246 -19.785  -4.780
  886    HD3  LYS 119           HD3      LYS 119  -4.613 -20.345  -4.418
  887    HE2  LYS 119           HE2      LYS 119  -5.272 -22.616  -5.149
  888    HE3  LYS 119           HE3      LYS 119  -6.856 -21.983  -5.596
  889    HZ1  LYS 119           HZ1      LYS 119  -5.745 -20.483  -7.162
  890    HZ2  LYS 119           HZ2      LYS 119  -5.440 -22.108  -7.521
  891    HZ3  LYS 119           HZ3      LYS 119  -4.250 -21.172  -6.766
  892    H    SER 120           H        SER 120 -10.207 -20.532  -1.495
  893    HA   SER 120           HA       SER 120 -12.398 -21.101  -1.410
  894    HB2  SER 120           HB2      SER 120 -12.674 -19.799  -4.124
  895    HB3  SER 120           HB3      SER 120 -13.918 -19.987  -2.887
  896    HG   SER 120           HG       SER 120 -11.654 -18.290  -2.872
  897    H    TYR 121           H        TYR 121 -14.070 -21.644  -3.829
  898    HA   TYR 121           HA       TYR 121 -14.790 -23.430  -5.018
  899    HB2  TYR 121           HB2      TYR 121 -11.821 -23.754  -5.457
  900    HB3  TYR 121           HB3      TYR 121 -13.034 -24.727  -6.281
  901    HD1  TYR 121           HD1      TYR 121 -11.457 -21.438  -6.057
  902    HD2  TYR 121           HD2      TYR 121 -14.510 -23.717  -7.957
  903    HE1  TYR 121           HE1      TYR 121 -11.670 -19.705  -7.787
  904    HE2  TYR 121           HE2      TYR 121 -14.729 -21.987  -9.691
  905    HH   TYR 121           HH       TYR 121 -12.670 -19.915 -10.492
  906    H    GLN 122           H        GLN 122 -14.460 -23.802  -2.194
  907    HA   GLN 122           HA       GLN 122 -13.470 -26.504  -1.849
  908    HB2  GLN 122           HB2      GLN 122 -14.773 -24.580   0.085
  909    HB3  GLN 122           HB3      GLN 122 -14.194 -26.180   0.524
  910    HG2  GLN 122           HG2      GLN 122 -11.924 -25.534  -0.107
  911    HG3  GLN 122           HG3      GLN 122 -12.505 -23.928  -0.541
  912   HE21  GLN 122          HE21      GLN 122 -11.507 -22.693   0.939
  913   HE22  GLN 122          HE22      GLN 122 -11.691 -22.863   2.648
  914    H    GLU 123           H        GLU 123 -14.698 -28.299  -1.383
  915    HA   GLU 123           HA       GLU 123 -16.445 -29.739  -1.550
  916    HB2  GLU 123           HB2      GLU 123 -17.921 -27.329  -0.485
  917    HB3  GLU 123           HB3      GLU 123 -18.659 -28.915  -0.668
  918    HG2  GLU 123           HG2      GLU 123 -17.093 -29.866   0.909
  919    HG3  GLU 123           HG3      GLU 123 -16.245 -28.326   1.034
  920    H    GLY 124           H        GLY 124 -15.713 -28.473  -3.944
  921    HA2  GLY 124           HA2      GLY 124 -18.271 -28.641  -5.370
  922    HA3  GLY 124           HA3      GLY 124 -17.268 -27.221  -5.627
  Start of MODEL    3
    1    H1   SER   1           HT1      SER   1   4.546  13.211 -21.290
    2    H2   SER   1           HT2      SER   1   5.976  13.166 -22.189
    3    H3   SER   1           HT3      SER   1   5.929  14.009 -20.721
    4    HA   SER   1           HA       SER   1   5.781  11.080 -21.133
    5    HB2  SER   1           HB2      SER   1   7.664  12.025 -19.155
    6    HB3  SER   1           HB3      SER   1   7.968  11.089 -20.622
    7    HG   SER   1           HG       SER   1   7.414  13.577 -21.341
    8    H    GLU   2           H        GLU   2   4.491  13.626 -19.421
    9    HA   GLU   2           HA       GLU   2   3.210  13.837 -17.558
   10    HB2  GLU   2           HB2      GLU   2   3.061  10.844 -17.898
   11    HB3  GLU   2           HB3      GLU   2   2.156  11.711 -16.665
   12    HG2  GLU   2           HG2      GLU   2   0.929  12.923 -18.323
   13    HG3  GLU   2           HG3      GLU   2   1.945  12.279 -19.613
   14    H    PHE   3           H        PHE   3   5.967  13.881 -17.134
   15    HA   PHE   3           HA       PHE   3   6.222  12.561 -14.517
   16    HB2  PHE   3           HB2      PHE   3   8.183  13.065 -16.688
   17    HB3  PHE   3           HB3      PHE   3   8.768  13.243 -15.040
   18    HD1  PHE   3           HD1      PHE   3   7.088  10.865 -17.343
   19    HD2  PHE   3           HD2      PHE   3   9.339  11.377 -13.768
   20    HE1  PHE   3           HE1      PHE   3   7.386   8.429 -17.184
   21    HE2  PHE   3           HE2      PHE   3   9.639   8.942 -13.602
   22    HZ   PHE   3           HZ       PHE   3   8.662   7.463 -15.312
   23    H    GLY   4           H        GLY   4   7.061  13.740 -12.770
   24    HA2  GLY   4           HA2      GLY   4   7.678  16.544 -13.058
   25    HA3  GLY   4           HA3      GLY   4   6.131  16.235 -12.279
   26    H    SER   5           H        SER   5   7.845  17.569 -10.765
   27    HA   SER   5           HA       SER   5   9.217  15.589  -9.082
   28    HB2  SER   5           HB2      SER   5   9.492  18.605  -9.159
   29    HB3  SER   5           HB3      SER   5  10.404  17.526  -8.107
   30    HG   SER   5           HG       SER   5  10.765  16.538 -10.458
   31    H    MET   6           H        MET   6   8.341  14.999  -7.229
   32    HA   MET   6           HA       MET   6   6.579  16.855  -5.798
   33    HB2  MET   6           HB2      MET   6   5.915  13.994  -6.500
   34    HB3  MET   6           HB3      MET   6   5.070  14.900  -5.255
   35    HG2  MET   6           HG2      MET   6   4.495  16.597  -7.005
   36    HG3  MET   6           HG3      MET   6   5.161  15.489  -8.201
   37    HE1  MET   6           HE1      MET   6   4.403  13.327  -8.761
   38    HE2  MET   6           HE2      MET   6   2.750  12.730  -8.611
   39    HE3  MET   6           HE3      MET   6   3.908  12.459  -7.307
   40    H    ALA   7           H        ALA   7   6.308  16.324  -3.524
   41    HA   ALA   7           HA       ALA   7   8.308  14.480  -2.436
   42    HB1  ALA   7           HB1      ALA   7   9.543  16.453  -2.274
   43    HB2  ALA   7           HB2      ALA   7   8.797  16.306  -0.684
   44    HB3  ALA   7           HB3      ALA   7   8.125  17.422  -1.873
   45    H    GLY   8           H        GLY   8   7.872  13.816  -0.244
   46    HA2  GLY   8           HA2      GLY   8   5.120  14.408   0.640
   47    HA3  GLY   8           HA3      GLY   8   5.719  12.757   0.582
   48    H    ASN   9           H        ASN   9   4.690  14.080   2.887
   49    HA   ASN   9           HA       ASN   9   7.113  14.202   4.558
   50    HB2  ASN   9           HB2      ASN   9   5.950  15.731   6.047
   51    HB3  ASN   9           HB3      ASN   9   5.934  16.375   4.410
   52   HD21  ASN   9          HD21      ASN   9   4.190  17.157   6.470
   53   HD22  ASN   9          HD22      ASN   9   2.584  16.718   6.012
   54    H    CYS  10           H        CYS  10   5.224  11.939   3.776
   55    HA   CYS  10           HA       CYS  10   4.219  11.217   6.436
   56    HB2  CYS  10           HB2      CYS  10   3.657   9.982   3.733
   57    HB3  CYS  10           HB3      CYS  10   2.951   9.451   5.255
   58    HG   CYS  10           HG       CYS  10   2.503  12.707   4.566
   59    H    GLY  11           H        GLY  11   5.145   9.680   7.628
   60    HA2  GLY  11           HA2      GLY  11   7.464   8.282   6.521
   61    HA3  GLY  11           HA3      GLY  11   7.059   8.430   8.226
   62    H    ALA  12           H        ALA  12   7.715   6.029   7.861
   63    HA   ALA  12           HA       ALA  12   5.220   4.520   7.495
   64    HB1  ALA  12           HB1      ALA  12   6.158   2.929   6.122
   65    HB2  ALA  12           HB2      ALA  12   7.802   3.277   6.657
   66    HB3  ALA  12           HB3      ALA  12   6.979   4.386   5.558
   67    H    ARG  13           H        ARG  13   4.977   2.710   8.823
   68    HA   ARG  13           HA       ARG  13   6.532   2.798  11.259
   69    HB2  ARG  13           HB2      ARG  13   4.867   0.874  11.858
   70    HB3  ARG  13           HB3      ARG  13   4.294   2.533  11.774
   71    HG2  ARG  13           HG2      ARG  13   4.120   0.987   9.265
   72    HG3  ARG  13           HG3      ARG  13   3.070   0.460  10.582
   73    HD2  ARG  13           HD2      ARG  13   3.223   3.243   9.425
   74    HD3  ARG  13           HD3      ARG  13   1.928   2.075   9.165
   75    HE   ARG  13           HE       ARG  13   2.156   2.451  11.905
   76   HH11  ARG  13          HH11      ARG  13   0.787   3.877  13.050
   77   HH12  ARG  13          HH12      ARG  13  -0.019   5.152  12.201
   78   HH21  ARG  13          HH21      ARG  13   1.331   4.313   9.082
   79   HH22  ARG  13          HH22      ARG  13   0.289   5.400   9.939
   80    H    GLY  14           H        GLY  14   8.206   1.523  11.720
   81    HA2  GLY  14           HA2      GLY  14   8.565  -0.908  10.079
   82    HA3  GLY  14           HA3      GLY  14   9.893   0.071  10.678
   83    H    ALA  15           H        ALA  15   7.468  -0.219  13.010
   84    HA   ALA  15           HA       ALA  15   8.949  -2.427  14.288
   85    HB1  ALA  15           HB1      ALA  15   8.224   0.217  15.279
   86    HB2  ALA  15           HB2      ALA  15   9.446  -0.916  15.855
   87    HB3  ALA  15           HB3      ALA  15   7.769  -1.091  16.373
   88    H    LEU  16           H        LEU  16   5.826  -0.765  14.785
   89    HA   LEU  16           HA       LEU  16   4.590  -3.415  15.112
   90    HB2  LEU  16           HB2      LEU  16   3.627  -0.729  16.105
   91    HB3  LEU  16           HB3      LEU  16   2.820  -2.262  16.370
   92    HG   LEU  16           HG       LEU  16   5.546  -1.519  17.441
   93   HD11  LEU  16          HD11      LEU  16   3.707  -0.279  18.498
   94   HD12  LEU  16          HD12      LEU  16   4.464  -1.422  19.605
   95   HD13  LEU  16          HD13      LEU  16   2.907  -1.805  18.870
   96   HD21  LEU  16          HD21      LEU  16   5.569  -3.847  17.175
   97   HD22  LEU  16          HD22      LEU  16   3.874  -4.006  17.638
   98   HD23  LEU  16          HD23      LEU  16   5.086  -3.602  18.853
   99    H    SER  17           H        SER  17   2.706  -3.932  14.001
  100    HA   SER  17           HA       SER  17   2.263  -2.361  11.593
  101    HB2  SER  17           HB2      SER  17   0.745  -4.345  11.035
  102    HB3  SER  17           HB3      SER  17   2.471  -4.687  11.178
  103    HG   SER  17           HG       SER  17   0.627  -5.008  13.312
  104    H    ALA  18           H        ALA  18   0.889  -0.708  11.774
  105    HA   ALA  18           HA       ALA  18  -1.418  -0.878  13.544
  106    HB1  ALA  18           HB1      ALA  18  -0.191   1.180  13.635
  107    HB2  ALA  18           HB2      ALA  18  -1.759   1.506  12.895
  108    HB3  ALA  18           HB3      ALA  18  -0.318   1.389  11.887
  109    H    HIS  19           H        HIS  19  -0.683  -1.564  10.363
  110    HA   HIS  19           HA       HIS  19  -3.437  -1.125   9.439
  111    HB2  HIS  19           HB2      HIS  19  -0.898  -1.511   7.845
  112    HB3  HIS  19           HB3      HIS  19  -2.503  -1.348   7.143
  113    HD2  HIS  19           HD2      HIS  19   0.422   0.810   8.093
  114    HE1  HIS  19           HE1      HIS  19  -2.856   3.443   7.829
  115    H    THR  20           H        THR  20  -2.313  -3.458  11.043
  116    HA   THR  20           HA       THR  20  -2.299  -5.679   9.239
  117    HB   THR  20           HB       THR  20  -1.017  -5.882  11.253
  118    HG1  THR  20           HG1      THR  20  -1.811  -7.888  11.957
  119   HG21  THR  20          HG21      THR  20  -3.551  -5.067  12.565
  120   HG22  THR  20          HG22      THR  20  -1.882  -4.660  12.971
  121   HG23  THR  20          HG23      THR  20  -2.542  -6.233  13.420
  122    H    LEU  21           H        LEU  21  -3.926  -6.764   8.416
  123    HA   LEU  21           HA       LEU  21  -6.339  -7.364   9.811
  124    HB2  LEU  21           HB2      LEU  21  -6.328  -4.947   8.343
  125    HB3  LEU  21           HB3      LEU  21  -7.238  -6.101   7.389
  126    HG   LEU  21           HG       LEU  21  -8.166  -6.351  10.049
  127   HD11  LEU  21          HD11      LEU  21  -8.935  -4.090  10.532
  128   HD12  LEU  21          HD12      LEU  21  -8.043  -3.481   9.136
  129   HD13  LEU  21          HD13      LEU  21  -7.173  -4.170  10.506
  130   HD21  LEU  21          HD21      LEU  21  -9.291  -5.238   7.495
  131   HD22  LEU  21          HD22      LEU  21 -10.239  -5.321   8.982
  132   HD23  LEU  21          HD23      LEU  21  -9.610  -6.799   8.255
  133    H    LEU  22           H        LEU  22  -7.968  -8.325   7.928
  134    HA   LEU  22           HA       LEU  22  -6.389 -10.433   6.756
  135    HB2  LEU  22           HB2      LEU  22  -8.771 -10.534   7.831
  136    HB3  LEU  22           HB3      LEU  22  -9.311 -10.093   6.223
  137    HG   LEU  22           HG       LEU  22  -7.437 -12.308   6.140
  138   HD11  LEU  22          HD11      LEU  22  -8.567 -13.945   7.332
  139   HD12  LEU  22          HD12      LEU  22 -10.033 -12.976   7.468
  140   HD13  LEU  22          HD13      LEU  22  -8.612 -12.564   8.425
  141   HD21  LEU  22          HD21      LEU  22  -8.924 -11.613   4.311
  142   HD22  LEU  22          HD22      LEU  22 -10.322 -12.050   5.294
  143   HD23  LEU  22          HD23      LEU  22  -9.184 -13.294   4.774
  144    H    PHE  23           H        PHE  23  -8.755  -8.133   5.323
  145    HA   PHE  23           HA       PHE  23  -7.896  -8.740   2.657
  146    HB2  PHE  23           HB2      PHE  23  -9.671  -6.564   3.768
  147    HB3  PHE  23           HB3      PHE  23  -9.303  -6.712   2.053
  148    HD1  PHE  23           HD1      PHE  23 -11.215  -8.029   4.837
  149    HD2  PHE  23           HD2      PHE  23 -10.092  -8.659   0.779
  150    HE1  PHE  23           HE1      PHE  23 -13.057  -9.641   4.581
  151    HE2  PHE  23           HE2      PHE  23 -11.933 -10.269   0.517
  152    HZ   PHE  23           HZ       PHE  23 -13.418 -10.761   2.416
  153    H    ASP  24           H        ASP  24  -7.231  -6.270   4.998
  154    HA   ASP  24           HA       ASP  24  -5.234  -5.092   3.212
  155    HB2  ASP  24           HB2      ASP  24  -5.289  -3.161   4.951
  156    HB3  ASP  24           HB3      ASP  24  -6.562  -3.267   3.745
  157    H    LEU  25           H        LEU  25  -4.009  -7.009   3.814
  158    HA   LEU  25           HA       LEU  25  -3.060  -7.734   6.279
  159    HB2  LEU  25           HB2      LEU  25  -1.560  -7.646   3.660
  160    HB3  LEU  25           HB3      LEU  25  -1.025  -8.525   5.082
  161    HG   LEU  25           HG       LEU  25  -3.604  -9.073   3.614
  162   HD11  LEU  25          HD11      LEU  25  -1.839  -9.659   2.143
  163   HD12  LEU  25          HD12      LEU  25  -2.410 -11.152   2.886
  164   HD13  LEU  25          HD13      LEU  25  -0.914 -10.405   3.445
  165   HD21  LEU  25          HD21      LEU  25  -4.115 -10.124   5.515
  166   HD22  LEU  25          HD22      LEU  25  -2.468 -10.003   6.130
  167   HD23  LEU  25          HD23      LEU  25  -2.904 -11.313   5.035
  168    HA   PRO  26           HA       PRO  26  -0.454  -4.858   8.399
  169    HB2  PRO  26           HB2      PRO  26   1.966  -6.369   7.733
  170    HB3  PRO  26           HB3      PRO  26   1.235  -6.059   9.305
  171    HG2  PRO  26           HG2      PRO  26   1.029  -8.415   7.651
  172    HG3  PRO  26           HG3      PRO  26   0.418  -8.159   9.291
  173    HD2  PRO  26           HD2      PRO  26  -1.174  -8.476   7.081
  174    HD3  PRO  26           HD3      PRO  26  -1.673  -7.617   8.550
  175    HA   PRO  27           HA       PRO  27   1.391  -1.745   5.916
  176    HB2  PRO  27           HB2      PRO  27   3.816  -1.994   7.634
  177    HB3  PRO  27           HB3      PRO  27   2.901  -0.551   7.163
  178    HG2  PRO  27           HG2      PRO  27   2.606  -1.600   9.573
  179    HG3  PRO  27           HG3      PRO  27   1.211  -0.967   8.684
  180    HD2  PRO  27           HD2      PRO  27   2.013  -3.795   9.183
  181    HD3  PRO  27           HD3      PRO  27   0.392  -3.083   9.050
  182    H    ALA  28           H        ALA  28   2.896  -4.789   6.104
  183    HA   ALA  28           HA       ALA  28   5.279  -4.439   4.730
  184    HB1  ALA  28           HB1      ALA  28   5.148  -6.587   5.421
  185    HB2  ALA  28           HB2      ALA  28   4.485  -6.845   3.806
  186    HB3  ALA  28           HB3      ALA  28   3.402  -6.668   5.186
  187    H    LEU  29           H        LEU  29   1.952  -4.622   3.483
  188    HA   LEU  29           HA       LEU  29   3.066  -4.200   0.791
  189    HB2  LEU  29           HB2      LEU  29   1.305  -6.093   1.529
  190    HB3  LEU  29           HB3      LEU  29   0.192  -4.813   1.076
  191    HG   LEU  29           HG       LEU  29   1.155  -4.708  -1.151
  192   HD11  LEU  29          HD11      LEU  29   2.722  -7.052  -1.253
  193   HD12  LEU  29          HD12      LEU  29   3.312  -6.105   0.111
  194   HD13  LEU  29          HD13      LEU  29   3.245  -5.385  -1.497
  195   HD21  LEU  29          HD21      LEU  29   0.831  -7.453  -1.439
  196   HD22  LEU  29          HD22      LEU  29  -0.421  -6.218  -1.567
  197   HD23  LEU  29          HD23      LEU  29  -0.143  -7.034  -0.029
  198    H    LEU  30           H        LEU  30  -0.164  -3.358   2.056
  199    HA   LEU  30           HA       LEU  30  -0.374  -1.008   0.538
  200    HB2  LEU  30           HB2      LEU  30  -2.315  -2.223   1.392
  201    HB3  LEU  30           HB3      LEU  30  -1.858  -1.832   3.037
  202    HG   LEU  30           HG       LEU  30  -2.230   0.571   2.520
  203   HD11  LEU  30          HD11      LEU  30  -3.175  -0.524  -0.107
  204   HD12  LEU  30          HD12      LEU  30  -1.923   0.686   0.183
  205   HD13  LEU  30          HD13      LEU  30  -3.614   1.073   0.500
  206   HD21  LEU  30          HD21      LEU  30  -4.157  -1.495   2.872
  207   HD22  LEU  30          HD22      LEU  30  -4.854  -0.225   1.866
  208   HD23  LEU  30          HD23      LEU  30  -4.197   0.167   3.454
  209    H    GLY  31           H        GLY  31   0.423  -1.367   4.012
  210    HA2  GLY  31           HA2      GLY  31   0.453   1.374   4.613
  211    HA3  GLY  31           HA3      GLY  31   1.305   0.137   5.512
  212    H    GLU  32           H        GLU  32   3.245  -0.712   3.834
  213    HA   GLU  32           HA       GLU  32   5.099   1.437   3.948
  214    HB2  GLU  32           HB2      GLU  32   5.673  -0.936   4.337
  215    HB3  GLU  32           HB3      GLU  32   5.412  -1.255   2.623
  216    HG2  GLU  32           HG2      GLU  32   7.349   0.872   3.375
  217    HG3  GLU  32           HG3      GLU  32   7.821  -0.810   3.596
  218    H    LEU  33           H        LEU  33   3.472  -0.178   1.215
  219    HA   LEU  33           HA       LEU  33   4.931   1.253  -0.738
  220    HB2  LEU  33           HB2      LEU  33   2.271  -0.171  -0.976
  221    HB3  LEU  33           HB3      LEU  33   3.153   0.537  -2.325
  222    HG   LEU  33           HG       LEU  33   4.198  -1.669  -0.546
  223   HD11  LEU  33          HD11      LEU  33   2.274  -2.296  -2.018
  224   HD12  LEU  33          HD12      LEU  33   3.770  -3.178  -2.328
  225   HD13  LEU  33          HD13      LEU  33   3.279  -1.870  -3.404
  226   HD21  LEU  33          HD21      LEU  33   6.154  -0.867  -1.317
  227   HD22  LEU  33          HD22      LEU  33   5.398  -0.003  -2.657
  228   HD23  LEU  33          HD23      LEU  33   5.702  -1.735  -2.782
  229    H    CYS  34           H        CYS  34   1.849   1.959   0.884
  230    HA   CYS  34           HA       CYS  34   1.300   4.188  -0.812
  231    HB2  CYS  34           HB2      CYS  34  -0.534   4.689   0.608
  232    HB3  CYS  34           HB3      CYS  34  -0.429   2.934   0.535
  233    HG   CYS  34           HG       CYS  34   1.129   3.021   3.061
  234    H    ALA  35           H        ALA  35   3.081   3.790   2.183
  235    HA   ALA  35           HA       ALA  35   3.223   6.643   2.657
  236    HB1  ALA  35           HB1      ALA  35   3.917   6.139   4.732
  237    HB2  ALA  35           HB2      ALA  35   5.007   4.869   4.175
  238    HB3  ALA  35           HB3      ALA  35   3.279   4.544   4.332
  239    H    VAL  36           H        VAL  36   5.651   4.104   1.965
  240    HA   VAL  36           HA       VAL  36   7.813   5.912   1.788
  241    HB   VAL  36           HB       VAL  36   7.519   3.092   0.753
  242   HG11  VAL  36          HG11      VAL  36  10.246   3.938   1.114
  243   HG12  VAL  36          HG12      VAL  36   9.434   4.964  -0.069
  244   HG13  VAL  36          HG13      VAL  36   9.477   3.215  -0.299
  245   HG21  VAL  36          HG21      VAL  36   8.913   2.529   2.666
  246   HG22  VAL  36          HG22      VAL  36   7.456   3.377   3.188
  247   HG23  VAL  36          HG23      VAL  36   8.998   4.230   3.125
  248    H    LEU  37           H        LEU  37   5.758   4.497  -0.764
  249    HA   LEU  37           HA       LEU  37   7.245   5.710  -2.870
  250    HB2  LEU  37           HB2      LEU  37   4.449   4.606  -2.892
  251    HB3  LEU  37           HB3      LEU  37   5.326   5.117  -4.316
  252    HG   LEU  37           HG       LEU  37   6.081   2.834  -2.494
  253   HD11  LEU  37          HD11      LEU  37   5.564   1.479  -4.511
  254   HD12  LEU  37          HD12      LEU  37   4.885   2.928  -5.252
  255   HD13  LEU  37          HD13      LEU  37   4.161   2.264  -3.787
  256   HD21  LEU  37          HD21      LEU  37   7.498   2.560  -4.822
  257   HD22  LEU  37          HD22      LEU  37   8.139   3.204  -3.309
  258   HD23  LEU  37          HD23      LEU  37   7.547   4.302  -4.556
  259    H    ASP  38           H        ASP  38   4.871   6.910  -0.712
  260    HA   ASP  38           HA       ASP  38   3.694   8.914  -2.270
  261    HB2  ASP  38           HB2      ASP  38   2.735   8.504  -0.133
  262    HB3  ASP  38           HB3      ASP  38   4.274   8.743   0.692
  263    H    SER  39           H        SER  39   6.744   8.813  -0.546
  264    HA   SER  39           HA       SER  39   7.366  11.576  -1.184
  265    HB2  SER  39           HB2      SER  39   9.017   9.432   0.175
  266    HB3  SER  39           HB3      SER  39   9.479  11.127   0.021
  267    HG   SER  39           HG       SER  39   7.644   9.936   1.712
  268    H    CYS  40           H        CYS  40   7.214   8.999  -3.056
  269    HA   CYS  40           HA       CYS  40   9.773   8.775  -4.232
  270    HB2  CYS  40           HB2      CYS  40   8.054   7.058  -4.514
  271    HB3  CYS  40           HB3      CYS  40   7.061   8.188  -5.438
  272    HG   CYS  40           HG       CYS  40   8.201   6.356  -7.197
  273    H    ASP  41           H        ASP  41  10.686   9.709  -5.960
  274    HA   ASP  41           HA       ASP  41   9.285  11.933  -7.259
  275    HB2  ASP  41           HB2      ASP  41  10.979  12.614  -5.402
  276    HB3  ASP  41           HB3      ASP  41  12.207  12.144  -6.572
  277    H    GLY  42           H        GLY  42   9.455   9.411  -8.275
  278    HA2  GLY  42           HA2      GLY  42   9.800   8.701 -10.498
  279    HA3  GLY  42           HA3      GLY  42  11.112   9.858 -10.639
  280    H    ALA  43           H        ALA  43  11.891   8.588  -7.827
  281    HA   ALA  43           HA       ALA  43  13.978   6.976  -8.817
  282    HB1  ALA  43           HB1      ALA  43  12.843   7.139  -6.027
  283    HB2  ALA  43           HB2      ALA  43  14.163   8.106  -6.685
  284    HB3  ALA  43           HB3      ALA  43  14.370   6.370  -6.461
  285    H    LEU  44           H        LEU  44  10.869   6.111  -7.341
  286    HA   LEU  44           HA       LEU  44  11.289   3.343  -8.277
  287    HB2  LEU  44           HB2      LEU  44   9.720   4.388  -5.903
  288    HB3  LEU  44           HB3      LEU  44   9.438   2.798  -6.582
  289    HG   LEU  44           HG       LEU  44  10.863   2.311  -4.829
  290   HD11  LEU  44          HD11      LEU  44  12.903   2.830  -6.974
  291   HD12  LEU  44          HD12      LEU  44  11.734   1.512  -7.059
  292   HD13  LEU  44          HD13      LEU  44  12.904   1.569  -5.740
  293   HD21  LEU  44          HD21      LEU  44  11.378   4.493  -4.050
  294   HD22  LEU  44          HD22      LEU  44  12.321   4.859  -5.496
  295   HD23  LEU  44          HD23      LEU  44  12.914   3.672  -4.335
  296    H    GLY  45           H        GLY  45   9.412   6.176  -8.410
  297    HA2  GLY  45           HA2      GLY  45   7.762   6.785  -9.903
  298    HA3  GLY  45           HA3      GLY  45   7.774   5.143 -10.532
  299    H    TRP  46           H        TRP  46   5.994   7.381  -8.752
  300    HA   TRP  46           HA       TRP  46   4.649   5.878  -6.851
  301    HB2  TRP  46           HB2      TRP  46   2.603   7.364  -7.541
  302    HB3  TRP  46           HB3      TRP  46   4.044   8.115  -6.832
  303    HD1  TRP  46           HD1      TRP  46   2.087   7.892 -10.111
  304    HE1  TRP  46           HE1      TRP  46   2.941   9.718 -11.713
  305    HE3  TRP  46           HE3      TRP  46   6.121   9.518  -7.419
  306    HZ2  TRP  46           HZ2      TRP  46   5.044  11.594 -11.825
  307    HZ3  TRP  46           HZ3      TRP  46   7.499  11.333  -8.343
  308    HH2  TRP  46           HH2      TRP  46   6.974  12.349 -10.500
  309    H    ARG  47           H        ARG  47   3.845   6.216 -10.303
  310    HA   ARG  47           HA       ARG  47   1.885   4.094 -10.179
  311    HB2  ARG  47           HB2      ARG  47   1.622   4.441 -12.599
  312    HB3  ARG  47           HB3      ARG  47   1.430   5.932 -11.703
  313    HG2  ARG  47           HG2      ARG  47   3.746   6.548 -12.302
  314    HG3  ARG  47           HG3      ARG  47   3.861   5.068 -13.253
  315    HD2  ARG  47           HD2      ARG  47   2.030   5.824 -14.671
  316    HD3  ARG  47           HD3      ARG  47   1.871   7.290 -13.704
  317    HE   ARG  47           HE       ARG  47   4.507   7.109 -14.643
  318   HH11  ARG  47          HH11      ARG  47   5.199   8.404 -16.384
  319   HH12  ARG  47          HH12      ARG  47   4.031   9.056 -17.485
  320   HH21  ARG  47          HH21      ARG  47   1.282   7.625 -15.851
  321   HH22  ARG  47          HH22      ARG  47   1.791   8.612 -17.181
  322    H    GLY  48           H        GLY  48   5.143   3.963 -10.114
  323    HA2  GLY  48           HA2      GLY  48   5.901   2.322 -12.245
  324    HA3  GLY  48           HA3      GLY  48   6.687   2.359 -10.678
  325    H    LEU  49           H        LEU  49   4.698   1.344  -9.032
  326    HA   LEU  49           HA       LEU  49   4.876  -1.437  -9.671
  327    HB2  LEU  49           HB2      LEU  49   3.349  -0.035  -7.479
  328    HB3  LEU  49           HB3      LEU  49   3.598  -1.767  -7.588
  329    HG   LEU  49           HG       LEU  49   5.767   0.309  -7.210
  330   HD11  LEU  49          HD11      LEU  49   5.974  -0.599  -4.992
  331   HD12  LEU  49          HD12      LEU  49   4.704  -1.779  -5.319
  332   HD13  LEU  49          HD13      LEU  49   4.315  -0.061  -5.255
  333   HD21  LEU  49          HD21      LEU  49   5.848  -2.670  -7.583
  334   HD22  LEU  49          HD22      LEU  49   7.124  -1.805  -6.726
  335   HD23  LEU  49          HD23      LEU  49   6.780  -1.424  -8.413
  336    H    ALA  50           H        ALA  50   2.224   0.923  -9.572
  337    HA   ALA  50           HA       ALA  50   0.133  -0.867 -10.185
  338    HB1  ALA  50           HB1      ALA  50  -1.168   1.107 -10.742
  339    HB2  ALA  50           HB2      ALA  50   0.302   2.080 -10.774
  340    HB3  ALA  50           HB3      ALA  50  -0.244   1.358  -9.259
  341    H    GLU  51           H        GLU  51   2.229   1.042 -12.270
  342    HA   GLU  51           HA       GLU  51   0.870   0.753 -14.672
  343    HB2  GLU  51           HB2      GLU  51   2.697   2.355 -14.325
  344    HB3  GLU  51           HB3      GLU  51   3.849   1.031 -14.206
  345    HG2  GLU  51           HG2      GLU  51   3.402   0.421 -16.526
  346    HG3  GLU  51           HG3      GLU  51   2.224   1.727 -16.646
  347    H    ARG  52           H        ARG  52   3.441  -1.257 -13.236
  348    HA   ARG  52           HA       ARG  52   3.656  -3.076 -15.387
  349    HB2  ARG  52           HB2      ARG  52   4.400  -3.287 -12.479
  350    HB3  ARG  52           HB3      ARG  52   4.667  -4.606 -13.608
  351    HG2  ARG  52           HG2      ARG  52   6.169  -3.284 -14.909
  352    HG3  ARG  52           HG3      ARG  52   5.779  -1.836 -13.980
  353    HD2  ARG  52           HD2      ARG  52   6.797  -2.753 -12.011
  354    HD3  ARG  52           HD3      ARG  52   7.032  -4.310 -12.803
  355    HE   ARG  52           HE       ARG  52   8.905  -3.475 -13.826
  356   HH11  ARG  52          HH11      ARG  52  10.553  -1.947 -14.177
  357   HH12  ARG  52          HH12      ARG  52  10.296  -0.295 -13.729
  358   HH21  ARG  52          HH21      ARG  52   7.051  -0.824 -12.523
  359   HH22  ARG  52          HH22      ARG  52   8.303   0.345 -12.785
  360    H    LEU  53           H        LEU  53   1.657  -3.093 -12.467
  361    HA   LEU  53           HA       LEU  53   0.649  -5.726 -12.883
  362    HB2  LEU  53           HB2      LEU  53   0.662  -4.290 -10.721
  363    HB3  LEU  53           HB3      LEU  53  -0.825  -3.602 -11.357
  364    HG   LEU  53           HG       LEU  53  -0.826  -6.528 -11.358
  365   HD11  LEU  53          HD11      LEU  53  -1.303  -6.450  -8.803
  366   HD12  LEU  53          HD12      LEU  53  -0.274  -5.018  -8.842
  367   HD13  LEU  53          HD13      LEU  53   0.358  -6.573  -9.384
  368   HD21  LEU  53          HD21      LEU  53  -2.751  -4.833  -9.852
  369   HD22  LEU  53          HD22      LEU  53  -3.037  -6.261 -10.848
  370   HD23  LEU  53          HD23      LEU  53  -2.714  -4.703 -11.611
  371    H    SER  54           H        SER  54  -0.593  -2.485 -13.654
  372    HA   SER  54           HA       SER  54  -2.332  -3.734 -15.660
  373    HB2  SER  54           HB2      SER  54  -3.240  -1.664 -13.645
  374    HB3  SER  54           HB3      SER  54  -4.188  -2.201 -15.034
  375    HG   SER  54           HG       SER  54  -3.342  -4.340 -13.671
  376    H    SER  55           H        SER  55  -1.826  -2.873 -17.572
  377    HA   SER  55           HA       SER  55  -0.799  -0.119 -17.640
  378    HB2  SER  55           HB2      SER  55  -0.536  -2.321 -19.704
  379    HB3  SER  55           HB3      SER  55   0.181  -0.716 -19.819
  380    HG   SER  55           HG       SER  55   0.885  -1.770 -17.477
  381    H    SER  56           H        SER  56  -2.776   0.973 -17.663
  382    HA   SER  56           HA       SER  56  -4.238   0.751 -20.198
  383    HB2  SER  56           HB2      SER  56  -5.499   1.052 -17.460
  384    HB3  SER  56           HB3      SER  56  -6.368   1.146 -18.992
  385    HG   SER  56           HG       SER  56  -4.932  -1.094 -18.985
  386    H    TRP  57           H        TRP  57  -5.162   2.683 -20.968
  387    HA   TRP  57           HA       TRP  57  -3.801   5.068 -20.035
  388    HB2  TRP  57           HB2      TRP  57  -4.943   6.117 -22.052
  389    HB3  TRP  57           HB3      TRP  57  -3.801   4.824 -22.401
  390    HD1  TRP  57           HD1      TRP  57  -7.549   5.617 -22.480
  391    HE1  TRP  57           HE1      TRP  57  -8.731   3.855 -23.938
  392    HE3  TRP  57           HE3      TRP  57  -3.626   2.422 -23.241
  393    HZ2  TRP  57           HZ2      TRP  57  -8.086   1.434 -25.241
  394    HZ3  TRP  57           HZ3      TRP  57  -3.993   0.408 -24.605
  395    HH2  TRP  57           HH2      TRP  57  -6.177  -0.074 -25.584
  396    H    LEU  58           H        LEU  58  -5.119   7.142 -19.988
  397    HA   LEU  58           HA       LEU  58  -6.766   8.464 -19.151
  398    HB2  LEU  58           HB2      LEU  58  -8.332   7.173 -20.524
  399    HB3  LEU  58           HB3      LEU  58  -8.482   5.982 -19.247
  400    HG   LEU  58           HG       LEU  58  -9.488   7.707 -17.785
  401   HD11  LEU  58          HD11      LEU  58 -10.358   9.755 -19.133
  402   HD12  LEU  58          HD12      LEU  58  -8.980   9.416 -20.178
  403   HD13  LEU  58          HD13      LEU  58  -8.724   9.770 -18.470
  404   HD21  LEU  58          HD21      LEU  58 -11.640   7.773 -18.886
  405   HD22  LEU  58          HD22      LEU  58 -10.880   6.203 -19.149
  406   HD23  LEU  58          HD23      LEU  58 -10.887   7.407 -20.438
  407    H    ASP  59           H        ASP  59  -6.500   5.298 -17.610
  408    HA   ASP  59           HA       ASP  59  -7.459   6.023 -15.063
  409    HB2  ASP  59           HB2      ASP  59  -5.590   3.832 -15.964
  410    HB3  ASP  59           HB3      ASP  59  -6.088   4.016 -14.287
  411    H    VAL  60           H        VAL  60  -4.421   6.596 -16.605
  412    HA   VAL  60           HA       VAL  60  -2.781   6.930 -14.345
  413    HB   VAL  60           HB       VAL  60  -1.326   8.300 -15.835
  414   HG11  VAL  60          HG11      VAL  60  -0.979   6.431 -17.537
  415   HG12  VAL  60          HG12      VAL  60  -2.340   5.624 -16.755
  416   HG13  VAL  60          HG13      VAL  60  -0.883   5.992 -15.832
  417   HG21  VAL  60          HG21      VAL  60  -1.919   8.993 -17.924
  418   HG22  VAL  60          HG22      VAL  60  -3.513   9.024 -17.169
  419   HG23  VAL  60          HG23      VAL  60  -3.040   7.653 -18.171
  420    H    ASP  61           H        ASP  61  -5.257   8.940 -15.662
  421    HA   ASP  61           HA       ASP  61  -4.391  11.457 -14.710
  422    HB2  ASP  61           HB2      ASP  61  -6.253  11.042 -16.369
  423    HB3  ASP  61           HB3      ASP  61  -7.261  10.553 -15.012
  424    H    HIS  62           H        HIS  62  -6.357   8.904 -13.250
  425    HA   HIS  62           HA       HIS  62  -6.968  10.324 -10.873
  426    HB2  HIS  62           HB2      HIS  62  -8.081   8.185 -11.903
  427    HB3  HIS  62           HB3      HIS  62  -6.877   7.331 -10.941
  428    HD2  HIS  62           HD2      HIS  62  -7.558   6.968  -8.351
  429    HE1  HIS  62           HE1      HIS  62 -10.802   9.650  -8.182
  430    H    ILE  63           H        ILE  63  -4.232   8.460 -11.904
  431    HA   ILE  63           HA       ILE  63  -3.106   7.776  -9.431
  432    HB   ILE  63           HB       ILE  63  -1.818   8.335 -12.105
  433   HG12  ILE  63          HG12      ILE  63  -2.109   5.740 -10.582
  434   HG13  ILE  63          HG13      ILE  63  -3.290   6.300 -11.768
  435   HG21  ILE  63          HG21      ILE  63  -0.481   8.443  -9.669
  436   HG22  ILE  63          HG22      ILE  63   0.241   8.235 -11.265
  437   HG23  ILE  63          HG23      ILE  63  -0.156   6.823 -10.287
  438   HD11  ILE  63          HD11      ILE  63  -0.757   4.970 -12.157
  439   HD12  ILE  63          HD12      ILE  63  -0.877   6.452 -13.107
  440   HD13  ILE  63          HD13      ILE  63  -2.102   5.194 -13.276
  441    H    GLU  64           H        GLU  64  -2.906  10.763 -11.320
  442    HA   GLU  64           HA       GLU  64  -1.074  11.988  -9.463
  443    HB2  GLU  64           HB2      GLU  64  -2.710  13.206 -11.697
  444    HB3  GLU  64           HB3      GLU  64  -1.435  14.026 -10.807
  445    HG2  GLU  64           HG2      GLU  64  -1.045  11.559 -12.489
  446    HG3  GLU  64           HG3      GLU  64  -0.715  13.207 -13.018
  447    H    LYS  65           H        LYS  65  -4.495  11.620  -9.684
  448    HA   LYS  65           HA       LYS  65  -5.238  13.969  -8.258
  449    HB2  LYS  65           HB2      LYS  65  -6.720  11.423  -8.864
  450    HB3  LYS  65           HB3      LYS  65  -7.444  12.770  -7.996
  451    HG2  LYS  65           HG2      LYS  65  -7.058  14.226  -9.918
  452    HG3  LYS  65           HG3      LYS  65  -6.321  12.880 -10.791
  453    HD2  LYS  65           HD2      LYS  65  -8.434  11.651 -10.681
  454    HD3  LYS  65           HD3      LYS  65  -9.168  12.982  -9.790
  455    HE2  LYS  65           HE2      LYS  65  -8.798  14.465 -11.698
  456    HE3  LYS  65           HE3      LYS  65  -8.051  13.138 -12.587
  457    HZ1  LYS  65           HZ1      LYS  65 -10.403  12.063 -11.915
  458    HZ2  LYS  65           HZ2      LYS  65 -10.116  12.866 -13.375
  459    HZ3  LYS  65           HZ3      LYS  65 -10.850  13.687 -12.091
  460    H    GLU  66           H        GLU  66  -4.839  10.559  -7.137
  461    HA   GLU  66           HA       GLU  66  -5.525  11.457  -4.457
  462    HB2  GLU  66           HB2      GLU  66  -4.770   8.654  -5.309
  463    HB3  GLU  66           HB3      GLU  66  -5.356   9.140  -3.730
  464    HG2  GLU  66           HG2      GLU  66  -7.471   9.880  -4.750
  465    HG3  GLU  66           HG3      GLU  66  -6.894   9.296  -6.310
  466    H    VAL  67           H        VAL  67  -2.682  11.447  -6.194
  467    HA   VAL  67           HA       VAL  67  -0.818  10.543  -4.317
  468    HB   VAL  67           HB       VAL  67  -0.346  11.261  -6.717
  469   HG11  VAL  67          HG11      VAL  67  -1.191  13.436  -6.889
  470   HG12  VAL  67          HG12      VAL  67   0.561  13.646  -6.846
  471   HG13  VAL  67          HG13      VAL  67  -0.401  13.957  -5.400
  472   HG21  VAL  67          HG21      VAL  67   1.567  10.599  -5.685
  473   HG22  VAL  67          HG22      VAL  67   1.372  11.731  -4.348
  474   HG23  VAL  67          HG23      VAL  67   1.958  12.304  -5.909
  475    H    ASP  68           H        ASP  68  -2.697  13.472  -4.434
  476    HA   ASP  68           HA       ASP  68  -1.215  14.890  -2.430
  477    HB2  ASP  68           HB2      ASP  68  -3.977  15.286  -3.595
  478    HB3  ASP  68           HB3      ASP  68  -3.322  16.320  -2.328
  479    H    GLN  69           H        GLN  69  -3.380  12.307  -2.390
  480    HA   GLN  69           HA       GLN  69  -4.272  12.777   0.358
  481    HB2  GLN  69           HB2      GLN  69  -4.990  10.570  -1.588
  482    HB3  GLN  69           HB3      GLN  69  -5.690  10.785   0.009
  483    HG2  GLN  69           HG2      GLN  69  -5.933  12.696  -2.306
  484    HG3  GLN  69           HG3      GLN  69  -7.184  11.602  -1.721
  485   HE21  GLN  69          HE21      GLN  69  -7.494  11.883   0.780
  486   HE22  GLN  69          HE22      GLN  69  -7.712  13.519   1.290
  487    H    GLY  70           H        GLY  70  -1.558  11.825  -0.912
  488    HA2  GLY  70           HA2      GLY  70   0.163  10.910   0.471
  489    HA3  GLY  70           HA3      GLY  70  -1.032   9.859   1.204
  490    H    LYS  71           H        LYS  71  -1.818   9.538  -1.936
  491    HA   LYS  71           HA       LYS  71   0.073   8.389  -3.444
  492    HB2  LYS  71           HB2      LYS  71   0.761   6.922  -1.584
  493    HB3  LYS  71           HB3      LYS  71  -0.848   6.220  -1.553
  494    HG2  LYS  71           HG2      LYS  71   0.888   4.827  -2.703
  495    HG3  LYS  71           HG3      LYS  71  -0.542   5.183  -3.671
  496    HD2  LYS  71           HD2      LYS  71   1.425   5.403  -5.060
  497    HD3  LYS  71           HD3      LYS  71   0.731   7.003  -4.787
  498    HE2  LYS  71           HE2      LYS  71   2.454   6.868  -2.741
  499    HE3  LYS  71           HE3      LYS  71   3.291   5.863  -3.912
  500    HZ1  LYS  71           HZ1      LYS  71   2.845   7.800  -5.505
  501    HZ2  LYS  71           HZ2      LYS  71   4.078   7.972  -4.354
  502    HZ3  LYS  71           HZ3      LYS  71   2.574   8.713  -4.107
  503    H    SER  72           H        SER  72  -0.719   7.625  -5.265
  504    HA   SER  72           HA       SER  72  -3.450   6.558  -5.354
  505    HB2  SER  72           HB2      SER  72  -3.149   9.018  -6.139
  506    HB3  SER  72           HB3      SER  72  -2.417   8.294  -7.566
  507    HG   SER  72           HG       SER  72  -4.576   8.466  -8.008
  508    H    GLY  73           H        GLY  73  -0.175   6.591  -6.484
  509    HA2  GLY  73           HA2      GLY  73  -0.365   5.015  -8.764
  510    HA3  GLY  73           HA3      GLY  73   1.018   5.036  -7.668
  511    H    THR  74           H        THR  74   0.621   3.741  -5.579
  512    HA   THR  74           HA       THR  74  -0.293   1.124  -6.393
  513    HB   THR  74           HB       THR  74   0.991   1.864  -3.759
  514    HG1  THR  74           HG1      THR  74   2.063   2.086  -6.140
  515   HG21  THR  74          HG21      THR  74   1.309  -0.384  -3.415
  516   HG22  THR  74          HG22      THR  74   1.322  -0.756  -5.139
  517   HG23  THR  74          HG23      THR  74  -0.205  -0.434  -4.317
  518    H    ARG  75           H        ARG  75  -1.180   3.664  -4.130
  519    HA   ARG  75           HA       ARG  75  -2.904   2.194  -2.470
  520    HB2  ARG  75           HB2      ARG  75  -2.070   4.508  -1.986
  521    HB3  ARG  75           HB3      ARG  75  -3.182   5.115  -3.200
  522    HG2  ARG  75           HG2      ARG  75  -5.073   4.378  -1.942
  523    HG3  ARG  75           HG3      ARG  75  -4.036   3.550  -0.782
  524    HD2  ARG  75           HD2      ARG  75  -3.094   5.690  -0.087
  525    HD3  ARG  75           HD3      ARG  75  -4.113   6.526  -1.261
  526    HE   ARG  75           HE       ARG  75  -5.825   5.051   0.322
  527   HH11  ARG  75          HH11      ARG  75  -6.928   5.939   2.107
  528   HH12  ARG  75          HH12      ARG  75  -6.284   7.337   2.901
  529   HH21  ARG  75          HH21      ARG  75  -3.501   7.598   0.790
  530   HH22  ARG  75          HH22      ARG  75  -4.329   8.288   2.145
  531    H    GLU  76           H        GLU  76  -3.599   4.076  -5.419
  532    HA   GLU  76           HA       GLU  76  -6.377   3.693  -5.413
  533    HB2  GLU  76           HB2      GLU  76  -5.315   5.343  -6.851
  534    HB3  GLU  76           HB3      GLU  76  -4.478   4.079  -7.748
  535    HG2  GLU  76           HG2      GLU  76  -6.734   3.219  -8.434
  536    HG3  GLU  76           HG3      GLU  76  -7.432   4.648  -7.675
  537    H    LEU  77           H        LEU  77  -3.772   1.797  -6.868
  538    HA   LEU  77           HA       LEU  77  -5.378  -0.100  -8.178
  539    HB2  LEU  77           HB2      LEU  77  -3.005   0.216  -8.659
  540    HB3  LEU  77           HB3      LEU  77  -2.588  -0.356  -7.056
  541    HG   LEU  77           HG       LEU  77  -3.504  -2.583  -7.639
  542   HD11  LEU  77          HD11      LEU  77  -5.069  -2.379  -9.287
  543   HD12  LEU  77          HD12      LEU  77  -3.672  -2.849 -10.255
  544   HD13  LEU  77          HD13      LEU  77  -4.151  -1.154 -10.165
  545   HD21  LEU  77          HD21      LEU  77  -1.619  -2.218  -9.826
  546   HD22  LEU  77          HD22      LEU  77  -1.485  -3.192  -8.362
  547   HD23  LEU  77          HD23      LEU  77  -1.086  -1.475  -8.319
  548    H    LEU  78           H        LEU  78  -3.845  -0.182  -4.960
  549    HA   LEU  78           HA       LEU  78  -4.781  -2.755  -4.258
  550    HB2  LEU  78           HB2      LEU  78  -3.828  -0.434  -2.581
  551    HB3  LEU  78           HB3      LEU  78  -4.242  -1.990  -1.889
  552    HG   LEU  78           HG       LEU  78  -2.112  -1.616  -3.992
  553   HD11  LEU  78          HD11      LEU  78  -1.570  -0.402  -1.904
  554   HD12  LEU  78          HD12      LEU  78  -0.481  -1.749  -2.235
  555   HD13  LEU  78          HD13      LEU  78  -1.747  -1.918  -1.020
  556   HD21  LEU  78          HD21      LEU  78  -1.808  -3.816  -3.921
  557   HD22  LEU  78          HD22      LEU  78  -3.409  -3.886  -3.184
  558   HD23  LEU  78          HD23      LEU  78  -1.967  -3.874  -2.168
  559    H    TRP  79           H        TRP  79  -6.149   0.466  -3.748
  560    HA   TRP  79           HA       TRP  79  -8.355  -0.534  -2.186
  561    HB2  TRP  79           HB2      TRP  79  -7.543   2.165  -3.178
  562    HB3  TRP  79           HB3      TRP  79  -9.182   1.912  -2.590
  563    HD1  TRP  79           HD1      TRP  79  -5.619   2.317  -1.404
  564    HE1  TRP  79           HE1      TRP  79  -5.581   2.402   1.169
  565    HE3  TRP  79           HE3      TRP  79 -10.455   0.955  -0.480
  566    HZ2  TRP  79           HZ2      TRP  79  -7.369   1.951   3.308
  567    HZ3  TRP  79           HZ3      TRP  79 -11.216   0.807   1.857
  568    HH2  TRP  79           HH2      TRP  79  -9.702   1.295   3.710
  569    H    SER  80           H        SER  80  -7.793  -0.594  -5.471
  570    HA   SER  80           HA       SER  80 -10.222   0.241  -6.582
  571    HB2  SER  80           HB2      SER  80  -8.276  -1.874  -7.509
  572    HB3  SER  80           HB3      SER  80  -9.662  -1.346  -8.463
  573    HG   SER  80           HG       SER  80  -7.784   0.512  -7.454
  574    H    TRP  81           H        TRP  81  -9.345  -2.917  -5.200
  575    HA   TRP  81           HA       TRP  81 -11.951  -3.991  -5.902
  576    HB2  TRP  81           HB2      TRP  81  -9.463  -5.117  -4.672
  577    HB3  TRP  81           HB3      TRP  81 -10.992  -5.974  -4.463
  578    HD1  TRP  81           HD1      TRP  81  -8.200  -5.506  -6.886
  579    HE1  TRP  81           HE1      TRP  81  -8.719  -6.747  -9.080
  580    HE3  TRP  81           HE3      TRP  81 -13.140  -6.561  -6.079
  581    HZ2  TRP  81           HZ2      TRP  81 -10.928  -8.008 -10.307
  582    HZ3  TRP  81           HZ3      TRP  81 -14.383  -7.787  -7.812
  583    HH2  TRP  81           HH2      TRP  81 -13.299  -8.493  -9.883
  584    H    ALA  82           H        ALA  82 -10.472  -4.621  -2.770
  585    HA   ALA  82           HA       ALA  82 -12.901  -3.542  -1.495
  586    HB1  ALA  82           HB1      ALA  82 -11.134  -5.857  -0.857
  587    HB2  ALA  82           HB2      ALA  82 -12.893  -5.741  -0.841
  588    HB3  ALA  82           HB3      ALA  82 -11.949  -5.029   0.468
  589    H    GLN  83           H        GLN  83  -9.890  -4.330   0.096
  590    HA   GLN  83           HA       GLN  83  -9.514  -1.487   0.779
  591    HB2  GLN  83           HB2      GLN  83  -8.963  -4.021   2.320
  592    HB3  GLN  83           HB3      GLN  83  -8.086  -2.541   2.688
  593    HG2  GLN  83           HG2      GLN  83  -9.858  -2.602   4.210
  594    HG3  GLN  83           HG3      GLN  83 -10.351  -1.441   2.980
  595   HE21  GLN  83          HE21      GLN  83 -12.483  -1.593   2.837
  596   HE22  GLN  83          HE22      GLN  83 -13.378  -3.057   2.646
  597    H    LYS  84           H        LYS  84  -7.724  -4.523   0.418
  598    HA   LYS  84           HA       LYS  84  -5.781  -3.119  -1.270
  599    HB2  LYS  84           HB2      LYS  84  -4.440  -3.339   0.611
  600    HB3  LYS  84           HB3      LYS  84  -5.261  -4.795   1.154
  601    HG2  LYS  84           HG2      LYS  84  -4.072  -6.150  -0.343
  602    HG3  LYS  84           HG3      LYS  84  -3.512  -4.772  -1.279
  603    HD2  LYS  84           HD2      LYS  84  -1.681  -5.580   0.018
  604    HD3  LYS  84           HD3      LYS  84  -2.203  -4.054   0.729
  605    HE2  LYS  84           HE2      LYS  84  -1.716  -5.856   2.384
  606    HE3  LYS  84           HE3      LYS  84  -3.346  -5.185   2.489
  607    HZ1  LYS  84           HZ1      LYS  84  -4.286  -7.104   1.748
  608    HZ2  LYS  84           HZ2      LYS  84  -2.905  -7.769   2.470
  609    HZ3  LYS  84           HZ3      LYS  84  -2.952  -7.540   0.791
  610    H    ASN  85           H        ASN  85  -7.151  -6.177  -0.206
  611    HA   ASN  85           HA       ASN  85  -7.566  -8.171  -1.186
  612    HB2  ASN  85           HB2      ASN  85  -9.045  -6.466  -2.456
  613    HB3  ASN  85           HB3      ASN  85  -7.936  -6.740  -3.794
  614   HD21  ASN  85          HD21      ASN  85  -9.210  -7.859  -5.162
  615   HD22  ASN  85          HD22      ASN  85  -9.945  -9.378  -4.793
  616    H    LYS  86           H        LYS  86  -4.755  -7.312  -1.276
  617    HA   LYS  86           HA       LYS  86  -3.889  -9.130  -3.410
  618    HB2  LYS  86           HB2      LYS  86  -2.448  -6.556  -2.706
  619    HB3  LYS  86           HB3      LYS  86  -1.966  -7.720  -3.932
  620    HG2  LYS  86           HG2      LYS  86  -4.339  -7.157  -4.902
  621    HG3  LYS  86           HG3      LYS  86  -4.129  -5.687  -3.982
  622    HD2  LYS  86           HD2      LYS  86  -2.084  -5.204  -5.175
  623    HD3  LYS  86           HD3      LYS  86  -2.193  -6.735  -6.038
  624    HE2  LYS  86           HE2      LYS  86  -2.995  -4.950  -7.457
  625    HE3  LYS  86           HE3      LYS  86  -4.341  -6.001  -7.008
  626    HZ1  LYS  86           HZ1      LYS  86  -4.956  -4.413  -5.294
  627    HZ2  LYS  86           HZ2      LYS  86  -4.965  -3.689  -6.825
  628    HZ3  LYS  86           HZ3      LYS  86  -3.686  -3.394  -5.755
  629    H    THR  87           H        THR  87  -2.389 -10.618  -2.694
  630    HA   THR  87           HA       THR  87  -1.708 -10.467   0.113
  631    HB   THR  87           HB       THR  87  -0.768 -12.676  -0.104
  632    HG1  THR  87           HG1      THR  87  -0.829 -13.684  -2.250
  633   HG21  THR  87          HG21      THR  87  -3.039 -13.275  -1.793
  634   HG22  THR  87          HG22      THR  87  -3.436 -12.041  -0.599
  635   HG23  THR  87          HG23      THR  87  -2.800 -13.601  -0.076
  636    H    ILE  88           H        ILE  88   0.552 -10.816   0.820
  637    HA   ILE  88           HA       ILE  88   2.226  -8.832  -0.215
  638    HB   ILE  88           HB       ILE  88   2.434 -10.900   1.877
  639   HG12  ILE  88          HG12      ILE  88   3.476  -8.851   3.035
  640   HG13  ILE  88          HG13      ILE  88   3.026  -7.960   1.585
  641   HG21  ILE  88          HG21      ILE  88   4.886  -9.834   0.512
  642   HG22  ILE  88          HG22      ILE  88   4.489 -11.503   0.919
  643   HG23  ILE  88          HG23      ILE  88   4.899 -10.358   2.197
  644   HD11  ILE  88          HD11      ILE  88   1.362  -7.674   3.299
  645   HD12  ILE  88          HD12      ILE  88   1.165  -9.419   3.442
  646   HD13  ILE  88          HD13      ILE  88   0.684  -8.598   1.959
  647    H    GLY  89           H        GLY  89   2.202 -12.330  -0.762
  648    HA2  GLY  89           HA2      GLY  89   4.608 -12.487  -2.221
  649    HA3  GLY  89           HA3      GLY  89   3.282 -13.636  -2.312
  650    H    ASP  90           H        ASP  90   1.290 -11.857  -3.305
  651    HA   ASP  90           HA       ASP  90   1.786 -12.057  -6.073
  652    HB2  ASP  90           HB2      ASP  90  -0.473 -12.111  -5.107
  653    HB3  ASP  90           HB3      ASP  90  -0.317 -10.419  -4.647
  654    H    LEU  91           H        LEU  91   1.706  -9.194  -3.958
  655    HA   LEU  91           HA       LEU  91   2.424  -7.415  -6.098
  656    HB2  LEU  91           HB2      LEU  91   1.105  -6.970  -3.861
  657    HB3  LEU  91           HB3      LEU  91   2.706  -6.673  -3.215
  658    HG   LEU  91           HG       LEU  91   2.698  -4.572  -4.008
  659   HD11  LEU  91          HD11      LEU  91   2.542  -4.013  -6.322
  660   HD12  LEU  91          HD12      LEU  91   1.717  -5.524  -6.698
  661   HD13  LEU  91          HD13      LEU  91   3.411  -5.543  -6.204
  662   HD21  LEU  91          HD21      LEU  91  -0.082  -5.464  -4.489
  663   HD22  LEU  91          HD22      LEU  91   0.415  -3.937  -5.218
  664   HD23  LEU  91          HD23      LEU  91   0.541  -4.164  -3.474
  665    H    LEU  92           H        LEU  92   4.154  -9.345  -3.814
  666    HA   LEU  92           HA       LEU  92   6.587  -7.982  -3.643
  667    HB2  LEU  92           HB2      LEU  92   6.025  -9.896  -2.233
  668    HB3  LEU  92           HB3      LEU  92   6.070 -10.956  -3.627
  669    HG   LEU  92           HG       LEU  92   8.489 -10.512  -3.873
  670   HD11  LEU  92          HD11      LEU  92   7.909  -8.431  -1.991
  671   HD12  LEU  92          HD12      LEU  92   9.386  -8.732  -2.907
  672   HD13  LEU  92          HD13      LEU  92   9.148  -9.505  -1.340
  673   HD21  LEU  92          HD21      LEU  92   7.764 -12.460  -2.636
  674   HD22  LEU  92          HD22      LEU  92   7.617 -11.502  -1.163
  675   HD23  LEU  92          HD23      LEU  92   9.204 -11.774  -1.883
  676    H    GLN  93           H        GLN  93   5.406 -10.233  -6.099
  677    HA   GLN  93           HA       GLN  93   7.803 -10.566  -7.527
  678    HB2  GLN  93           HB2      GLN  93   4.915 -10.657  -8.415
  679    HB3  GLN  93           HB3      GLN  93   6.259 -11.102  -9.457
  680    HG2  GLN  93           HG2      GLN  93   6.864 -12.912  -8.018
  681    HG3  GLN  93           HG3      GLN  93   5.687 -12.406  -6.809
  682   HE21  GLN  93          HE21      GLN  93   3.601 -13.013  -7.009
  683   HE22  GLN  93          HE22      GLN  93   3.006 -14.034  -8.271
  684    H    VAL  94           H        VAL  94   5.242  -8.139  -7.790
  685    HA   VAL  94           HA       VAL  94   6.325  -6.764 -10.025
  686    HB   VAL  94           HB       VAL  94   4.436  -5.813  -7.861
  687   HG11  VAL  94          HG11      VAL  94   5.841  -4.133  -9.419
  688   HG12  VAL  94          HG12      VAL  94   4.199  -3.803  -8.864
  689   HG13  VAL  94          HG13      VAL  94   4.468  -4.455 -10.479
  690   HG21  VAL  94          HG21      VAL  94   2.908  -7.025  -8.925
  691   HG22  VAL  94          HG22      VAL  94   4.096  -7.519 -10.130
  692   HG23  VAL  94          HG23      VAL  94   3.165  -6.039 -10.365
  693    H    LEU  95           H        LEU  95   6.624  -6.401  -6.528
  694    HA   LEU  95           HA       LEU  95   8.112  -4.028  -6.431
  695    HB2  LEU  95           HB2      LEU  95   7.667  -6.340  -4.623
  696    HB3  LEU  95           HB3      LEU  95   9.063  -5.342  -4.281
  697    HG   LEU  95           HG       LEU  95   7.699  -3.413  -3.893
  698   HD11  LEU  95          HD11      LEU  95   6.033  -3.521  -5.553
  699   HD12  LEU  95          HD12      LEU  95   5.178  -3.652  -4.016
  700   HD13  LEU  95          HD13      LEU  95   5.462  -5.094  -4.992
  701   HD21  LEU  95          HD21      LEU  95   6.316  -5.754  -2.599
  702   HD22  LEU  95          HD22      LEU  95   6.449  -4.110  -1.979
  703   HD23  LEU  95          HD23      LEU  95   7.885  -5.128  -2.093
  704    H    GLN  96           H        GLN  96   9.120  -7.394  -6.785
  705    HA   GLN  96           HA       GLN  96  11.901  -6.986  -6.605
  706    HB2  GLN  96           HB2      GLN  96  10.267  -9.117  -7.987
  707    HB3  GLN  96           HB3      GLN  96  12.022  -9.162  -7.905
  708    HG2  GLN  96           HG2      GLN  96  11.974  -9.332  -5.524
  709    HG3  GLN  96           HG3      GLN  96  10.234  -9.044  -5.489
  710   HE21  GLN  96          HE21      GLN  96  11.800 -11.298  -4.467
  711   HE22  GLN  96          HE22      GLN  96  11.153 -12.705  -5.232
  712    H    GLU  97           H        GLU  97   9.671  -6.888  -9.348
  713    HA   GLU  97           HA       GLU  97  11.609  -6.612 -11.383
  714    HB2  GLU  97           HB2      GLU  97   8.715  -5.755 -11.229
  715    HB3  GLU  97           HB3      GLU  97   9.683  -5.594 -12.688
  716    HG2  GLU  97           HG2      GLU  97   9.034  -8.171 -11.268
  717    HG3  GLU  97           HG3      GLU  97   8.300  -7.590 -12.761
  718    H    MET  98           H        MET  98   9.858  -4.245  -9.425
  719    HA   MET  98           HA       MET  98  10.939  -1.956 -10.720
  720    HB2  MET  98           HB2      MET  98   8.832  -2.000  -9.349
  721    HB3  MET  98           HB3      MET  98   9.837  -2.104  -7.912
  722    HG2  MET  98           HG2      MET  98   9.074   0.176  -8.330
  723    HG3  MET  98           HG3      MET  98  10.831   0.047  -8.410
  724    HE1  MET  98           HE1      MET  98  12.229   0.611 -10.172
  725    HE2  MET  98           HE2      MET  98  11.477   2.203 -10.050
  726    HE3  MET  98           HE3      MET  98  11.759   1.481 -11.633
  727    H    GLY  99           H        GLY  99  11.901  -3.841  -7.889
  728    HA2  GLY  99           HA2      GLY  99  14.123  -4.050  -7.128
  729    HA3  GLY  99           HA3      GLY  99  14.551  -2.618  -8.053
  730    H    HIS 100           H        HIS 100  11.796  -2.703  -5.896
  731    HA   HIS 100           HA       HIS 100  12.814  -0.449  -4.435
  732    HB2  HIS 100           HB2      HIS 100  10.344  -1.054  -5.022
  733    HB3  HIS 100           HB3      HIS 100  10.424  -2.034  -3.561
  734    HD2  HIS 100           HD2      HIS 100   8.386   0.306  -3.293
  735    HE1  HIS 100           HE1      HIS 100  11.402   2.528  -1.363
  736    H    ARG 101           H        ARG 101  14.542  -0.913  -3.213
  737    HA   ARG 101           HA       ARG 101  14.984  -3.274  -1.753
  738    HB2  ARG 101           HB2      ARG 101  16.131  -0.503  -1.521
  739    HB3  ARG 101           HB3      ARG 101  16.715  -1.860  -0.564
  740    HG2  ARG 101           HG2      ARG 101  17.386  -3.036  -2.562
  741    HG3  ARG 101           HG3      ARG 101  16.687  -1.774  -3.577
  742    HD2  ARG 101           HD2      ARG 101  19.083  -1.482  -3.448
  743    HD3  ARG 101           HD3      ARG 101  18.275  -0.155  -2.613
  744    HE   ARG 101           HE       ARG 101  18.919  -2.231  -0.796
  745   HH11  ARG 101          HH11      ARG 101  20.636  -1.934   0.672
  746   HH12  ARG 101          HH12      ARG 101  21.827  -0.716   0.363
  747   HH21  ARG 101          HH21      ARG 101  20.359   0.355  -2.631
  748   HH22  ARG 101          HH22      ARG 101  21.669   0.592  -1.521
  749    H    ARG 102           H        ARG 102  13.642  -0.141  -0.744
  750    HA   ARG 102           HA       ARG 102  13.557  -0.677   2.020
  751    HB2  ARG 102           HB2      ARG 102  13.288   1.589   1.114
  752    HB3  ARG 102           HB3      ARG 102  11.754   1.124   0.390
  753    HG2  ARG 102           HG2      ARG 102  11.288   2.338   2.387
  754    HG3  ARG 102           HG3      ARG 102  10.893   0.641   2.678
  755    HD2  ARG 102           HD2      ARG 102  13.026   0.335   3.825
  756    HD3  ARG 102           HD3      ARG 102  13.445   2.019   3.517
  757    HE   ARG 102           HE       ARG 102  11.591   1.008   5.500
  758   HH11  ARG 102          HH11      ARG 102  10.802   2.507   7.024
  759   HH12  ARG 102          HH12      ARG 102  11.047   4.202   6.764
  760   HH21  ARG 102          HH21      ARG 102  12.757   3.779   3.738
  761   HH22  ARG 102          HH22      ARG 102  12.161   4.929   4.890
  762    H    ALA 103           H        ALA 103  11.239  -1.247  -0.561
  763    HA   ALA 103           HA       ALA 103   9.069  -2.092   1.015
  764    HB1  ALA 103           HB1      ALA 103   8.093  -2.872  -0.966
  765    HB2  ALA 103           HB2      ALA 103   9.658  -3.195  -1.716
  766    HB3  ALA 103           HB3      ALA 103   9.119  -1.531  -1.482
  767    H    ILE 104           H        ILE 104  11.820  -3.844  -0.338
  768    HA   ILE 104           HA       ILE 104  10.990  -6.452   0.311
  769    HB   ILE 104           HB       ILE 104  13.775  -5.314   0.006
  770   HG12  ILE 104          HG12      ILE 104  12.403  -5.164  -2.017
  771   HG13  ILE 104          HG13      ILE 104  13.685  -6.352  -2.223
  772   HG21  ILE 104          HG21      ILE 104  13.651  -8.113  -0.549
  773   HG22  ILE 104          HG22      ILE 104  13.032  -7.817   1.075
  774   HG23  ILE 104          HG23      ILE 104  14.644  -7.258   0.631
  775   HD11  ILE 104          HD11      ILE 104  11.958  -7.524  -3.098
  776   HD12  ILE 104          HD12      ILE 104  10.753  -6.723  -2.090
  777   HD13  ILE 104          HD13      ILE 104  11.767  -7.994  -1.409
  778    H    HIS 105           H        HIS 105  12.968  -4.111   2.122
  779    HA   HIS 105           HA       HIS 105  13.513  -5.827   4.302
  780    HB2  HIS 105           HB2      HIS 105  13.609  -2.836   3.992
  781    HB3  HIS 105           HB3      HIS 105  14.005  -3.626   5.512
  782    HD2  HIS 105           HD2      HIS 105  15.672  -2.626   2.276
  783    HE1  HIS 105           HE1      HIS 105  18.271  -5.411   4.076
  784    H    LEU 106           H        LEU 106  10.910  -3.440   3.797
  785    HA   LEU 106           HA       LEU 106   9.891  -3.919   6.462
  786    HB2  LEU 106           HB2      LEU 106   9.651  -1.847   4.598
  787    HB3  LEU 106           HB3      LEU 106   8.033  -2.502   4.780
  788    HG   LEU 106           HG       LEU 106   8.058  -2.091   7.157
  789   HD11  LEU 106          HD11      LEU 106  10.082  -2.392   8.105
  790   HD12  LEU 106          HD12      LEU 106  10.230  -0.654   7.851
  791   HD13  LEU 106          HD13      LEU 106  10.953  -1.777   6.700
  792   HD21  LEU 106          HD21      LEU 106   7.436  -0.210   5.738
  793   HD22  LEU 106          HD22      LEU 106   9.122   0.305   5.665
  794   HD23  LEU 106          HD23      LEU 106   8.254   0.341   7.201
  795    H    ILE 107           H        ILE 107   9.301  -5.265   3.335
  796    HA   ILE 107           HA       ILE 107   6.640  -6.124   3.747
  797    HB   ILE 107           HB       ILE 107   7.985  -6.063   1.538
  798   HG12  ILE 107          HG12      ILE 107   6.294  -8.517   2.005
  799   HG13  ILE 107          HG13      ILE 107   5.615  -6.894   1.941
  800   HG21  ILE 107          HG21      ILE 107   8.673  -8.851   2.468
  801   HG22  ILE 107          HG22      ILE 107   9.812  -7.525   2.223
  802   HG23  ILE 107          HG23      ILE 107   8.942  -8.207   0.848
  803   HD11  ILE 107          HD11      ILE 107   5.313  -7.498  -0.218
  804   HD12  ILE 107          HD12      ILE 107   6.704  -8.583  -0.226
  805   HD13  ILE 107          HD13      ILE 107   6.945  -6.840  -0.349
  806    H    THR 108           H        THR 108   9.609  -7.237   5.026
  807    HA   THR 108           HA       THR 108   8.914  -9.951   5.509
  808    HB   THR 108           HB       THR 108  10.818  -9.984   7.058
  809    HG1  THR 108           HG1      THR 108  11.330  -7.258   6.489
  810   HG21  THR 108          HG21      THR 108  11.277  -8.548   4.442
  811   HG22  THR 108          HG22      THR 108  11.373 -10.282   4.753
  812   HG23  THR 108          HG23      THR 108  12.579  -9.195   5.444
  813    H    ASN 109           H        ASN 109   7.766  -7.099   6.881
  814    HA   ASN 109           HA       ASN 109   7.455  -7.928   9.587
  815    HB2  ASN 109           HB2      ASN 109   6.128  -5.772   7.954
  816    HB3  ASN 109           HB3      ASN 109   5.711  -6.065   9.639
  817   HD21  ASN 109          HD21      ASN 109   6.749  -3.655   8.686
  818   HD22  ASN 109          HD22      ASN 109   8.308  -3.417   9.390
  819    H    TYR 110           H        TYR 110   5.771  -8.753   6.724
  820    HA   TYR 110           HA       TYR 110   3.191  -9.242   7.723
  821    HB2  TYR 110           HB2      TYR 110   3.627  -9.248   5.332
  822    HB3  TYR 110           HB3      TYR 110   4.704 -10.630   5.497
  823    HD1  TYR 110           HD1      TYR 110   1.145  -9.601   5.945
  824    HD2  TYR 110           HD2      TYR 110   3.872 -12.804   5.282
  825    HE1  TYR 110           HE1      TYR 110  -0.740 -11.122   5.555
  826    HE2  TYR 110           HE2      TYR 110   1.986 -14.329   4.886
  827    HH   TYR 110           HH       TYR 110  -0.941 -13.476   4.119
  828    H    GLY 111           H        GLY 111   6.019 -11.383   7.497
  829    HA2  GLY 111           HA2      GLY 111   6.598 -13.259   8.677
  830    HA3  GLY 111           HA3      GLY 111   5.471 -12.723   9.907
  831    H    ALA 112           H        ALA 112   4.115 -14.275  10.419
  832    HA   ALA 112           HA       ALA 112   3.615 -16.557   8.838
  833    HB1  ALA 112           HB1      ALA 112   1.979 -15.572  11.169
  834    HB2  ALA 112           HB2      ALA 112   3.490 -16.470  11.322
  835    HB3  ALA 112           HB3      ALA 112   2.089 -17.224  10.561
  836    H    VAL 113           H        VAL 113   1.815 -17.227   7.710
  837    HA   VAL 113           HA       VAL 113   0.310 -15.146   6.421
  838    HB   VAL 113           HB       VAL 113  -0.756 -17.034   5.165
  839   HG11  VAL 113          HG11      VAL 113   2.195 -16.601   5.261
  840   HG12  VAL 113          HG12      VAL 113   1.031 -16.152   4.015
  841   HG13  VAL 113          HG13      VAL 113   1.535 -17.833   4.184
  842   HG21  VAL 113          HG21      VAL 113   1.249 -18.941   6.224
  843   HG22  VAL 113          HG22      VAL 113  -0.379 -19.229   5.610
  844   HG23  VAL 113          HG23      VAL 113  -0.151 -18.605   7.244
  845    H    LEU 114           H        LEU 114  -2.004 -15.040   6.319
  846    HA   LEU 114           HA       LEU 114  -3.271 -15.996   8.797
  847    HB2  LEU 114           HB2      LEU 114  -4.044 -13.663   7.041
  848    HB3  LEU 114           HB3      LEU 114  -4.866 -14.145   8.511
  849    HG   LEU 114           HG       LEU 114  -2.020 -13.140   8.352
  850   HD11  LEU 114          HD11      LEU 114  -3.761 -11.431   7.893
  851   HD12  LEU 114          HD12      LEU 114  -2.840 -11.123   9.364
  852   HD13  LEU 114          HD13      LEU 114  -4.470 -11.785   9.468
  853   HD21  LEU 114          HD21      LEU 114  -2.105 -14.580  10.201
  854   HD22  LEU 114          HD22      LEU 114  -3.739 -14.072  10.634
  855   HD23  LEU 114          HD23      LEU 114  -2.381 -12.973  10.873
  856    H    SER 115           H        SER 115  -5.014 -17.280   8.707
  857    HA   SER 115           HA       SER 115  -5.833 -18.317   6.140
  858    HB2  SER 115           HB2      SER 115  -6.758 -19.012   8.939
  859    HB3  SER 115           HB3      SER 115  -7.192 -19.894   7.476
  860    HG   SER 115           HG       SER 115  -4.496 -19.545   7.755
  861    HA   PRO 116           HA       PRO 116  -9.241 -15.498   5.556
  862    HB2  PRO 116           HB2      PRO 116 -10.367 -17.814   4.050
  863    HB3  PRO 116           HB3      PRO 116 -10.154 -16.136   3.538
  864    HG2  PRO 116           HG2      PRO 116  -8.515 -17.999   2.625
  865    HG3  PRO 116           HG3      PRO 116  -7.875 -16.418   3.119
  866    HD2  PRO 116           HD2      PRO 116  -7.820 -19.028   4.596
  867    HD3  PRO 116           HD3      PRO 116  -6.543 -17.802   4.424
  868    H    SER 117           H        SER 117 -11.113 -15.115   6.599
  869    HA   SER 117           HA       SER 117 -12.021 -16.927   8.591
  870    HB2  SER 117           HB2      SER 117 -13.722 -15.202   9.067
  871    HB3  SER 117           HB3      SER 117 -12.106 -14.509   8.933
  872    HG   SER 117           HG       SER 117 -13.749 -13.325   7.788
  873    H    GLU 118           H        GLU 118 -13.068 -16.181   5.343
  874    HA   GLU 118           HA       GLU 118 -15.194 -18.200   5.634
  875    HB2  GLU 118           HB2      GLU 118 -15.345 -15.660   3.994
  876    HB3  GLU 118           HB3      GLU 118 -16.565 -16.925   4.026
  877    HG2  GLU 118           HG2      GLU 118 -15.726 -15.334   6.438
  878    HG3  GLU 118           HG3      GLU 118 -17.101 -14.929   5.410
  879    H    LYS 119           H        LYS 119 -15.578 -19.519   3.837
  880    HA   LYS 119           HA       LYS 119 -13.319 -20.197   2.297
  881    HB2  LYS 119           HB2      LYS 119 -16.228 -20.966   2.041
  882    HB3  LYS 119           HB3      LYS 119 -14.964 -21.643   1.024
  883    HG2  LYS 119           HG2      LYS 119 -13.844 -22.537   3.003
  884    HG3  LYS 119           HG3      LYS 119 -15.111 -21.855   4.026
  885    HD2  LYS 119           HD2      LYS 119 -16.774 -23.257   2.933
  886    HD3  LYS 119           HD3      LYS 119 -15.540 -23.903   1.851
  887    HE2  LYS 119           HE2      LYS 119 -15.980 -25.474   3.640
  888    HE3  LYS 119           HE3      LYS 119 -14.347 -24.829   3.791
  889    HZ1  LYS 119           HZ1      LYS 119 -16.466 -23.448   5.247
  890    HZ2  LYS 119           HZ2      LYS 119 -14.857 -23.730   5.688
  891    HZ3  LYS 119           HZ3      LYS 119 -16.002 -24.968   5.828
  892    H    SER 120           H        SER 120 -16.212 -18.313   1.532
  893    HA   SER 120           HA       SER 120 -14.863 -17.391  -0.907
  894    HB2  SER 120           HB2      SER 120 -17.784 -18.168  -0.695
  895    HB3  SER 120           HB3      SER 120 -17.035 -17.407  -2.101
  896    HG   SER 120           HG       SER 120 -15.597 -19.547  -1.395
  897    H    TYR 121           H        TYR 121 -15.341 -15.273  -1.555
  898    HA   TYR 121           HA       TYR 121 -16.857 -13.653   0.377
  899    HB2  TYR 121           HB2      TYR 121 -14.211 -12.942  -0.910
  900    HB3  TYR 121           HB3      TYR 121 -15.206 -11.812  -0.005
  901    HD1  TYR 121           HD1      TYR 121 -12.742 -14.442   0.198
  902    HD2  TYR 121           HD2      TYR 121 -15.592 -12.216   2.442
  903    HE1  TYR 121           HE1      TYR 121 -11.627 -15.121   2.282
  904    HE2  TYR 121           HE2      TYR 121 -14.484 -12.889   4.529
  905    HH   TYR 121           HH       TYR 121 -12.845 -14.066   5.453
  906    H    GLN 122           H        GLN 122 -17.841 -11.752  -0.479
  907    HA   GLN 122           HA       GLN 122 -17.881 -11.492  -3.386
  908    HB2  GLN 122           HB2      GLN 122 -20.337 -11.450  -3.450
  909    HB3  GLN 122           HB3      GLN 122 -19.737 -13.003  -2.892
  910    HG2  GLN 122           HG2      GLN 122 -20.211 -12.336  -0.576
  911    HG3  GLN 122           HG3      GLN 122 -20.852 -10.802  -1.165
  912   HE21  GLN 122          HE21      GLN 122 -22.756 -11.578   0.043
  913   HE22  GLN 122          HE22      GLN 122 -23.886 -12.591  -0.782
  914    H    GLU 123           H        GLU 123 -18.839  -9.460  -4.107
  915    HA   GLU 123           HA       GLU 123 -18.826  -7.394  -2.008
  916    HB2  GLU 123           HB2      GLU 123 -17.587  -7.288  -4.764
  917    HB3  GLU 123           HB3      GLU 123 -17.848  -5.863  -3.769
  918    HG2  GLU 123           HG2      GLU 123 -16.343  -6.674  -2.093
  919    HG3  GLU 123           HG3      GLU 123 -16.197  -8.227  -2.912
  920    H    GLY 124           H        GLY 124 -20.289  -5.693  -2.248
  921    HA2  GLY 124           HA2      GLY 124 -21.849  -5.224  -4.550
  922    HA3  GLY 124           HA3      GLY 124 -22.740  -6.281  -3.465
  Start of MODEL    4
    1    H1   SER   1           HT1      SER   1   6.254   3.320 -19.165
    2    H2   SER   1           HT2      SER   1   5.780   2.146 -20.285
    3    H3   SER   1           HT3      SER   1   5.589   3.788 -20.649
    4    HA   SER   1           HA       SER   1   8.159   2.350 -20.300
    5    HB2  SER   1           HB2      SER   1   7.838   3.672 -22.831
    6    HB3  SER   1           HB3      SER   1   8.077   1.954 -22.508
    7    HG   SER   1           HG       SER   1   5.573   2.617 -21.873
    8    H    GLU   2           H        GLU   2   6.627   5.119 -19.562
    9    HA   GLU   2           HA       GLU   2   9.042   6.751 -19.997
   10    HB2  GLU   2           HB2      GLU   2   6.170   7.701 -19.886
   11    HB3  GLU   2           HB3      GLU   2   7.580   8.739 -20.043
   12    HG2  GLU   2           HG2      GLU   2   6.803   6.627 -22.041
   13    HG3  GLU   2           HG3      GLU   2   6.371   8.330 -22.171
   14    H    PHE   3           H        PHE   3   9.791   7.981 -18.299
   15    HA   PHE   3           HA       PHE   3   8.389   7.695 -15.729
   16    HB2  PHE   3           HB2      PHE   3  11.368   7.407 -16.189
   17    HB3  PHE   3           HB3      PHE   3  10.595   7.459 -14.611
   18    HD1  PHE   3           HD1      PHE   3  11.399   5.422 -17.488
   19    HD2  PHE   3           HD2      PHE   3   9.111   5.608 -13.903
   20    HE1  PHE   3           HE1      PHE   3  11.088   2.982 -17.566
   21    HE2  PHE   3           HE2      PHE   3   8.795   3.169 -13.974
   22    HZ   PHE   3           HZ       PHE   3   9.785   1.854 -15.805
   23    H    GLY   4           H        GLY   4   8.679   9.411 -14.244
   24    HA2  GLY   4           HA2      GLY   4  10.284  11.697 -14.934
   25    HA3  GLY   4           HA3      GLY   4   8.563  11.964 -15.180
   26    H    SER   5           H        SER   5   9.673  13.608 -13.425
   27    HA   SER   5           HA       SER   5   9.069  12.458 -10.781
   28    HB2  SER   5           HB2      SER   5  10.808  14.835 -11.489
   29    HB3  SER   5           HB3      SER   5  10.473  14.277  -9.849
   30    HG   SER   5           HG       SER   5  11.526  12.336 -10.335
   31    H    MET   6           H        MET   6   7.177  13.052  -9.960
   32    HA   MET   6           HA       MET   6   6.105  15.710 -10.649
   33    HB2  MET   6           HB2      MET   6   4.575  13.164 -10.079
   34    HB3  MET   6           HB3      MET   6   3.845  14.741 -10.335
   35    HG2  MET   6           HG2      MET   6   5.447  13.170 -12.341
   36    HG3  MET   6           HG3      MET   6   3.698  13.394 -12.337
   37    HE1  MET   6           HE1      MET   6   3.486  16.879 -11.831
   38    HE2  MET   6           HE2      MET   6   2.555  15.495 -12.406
   39    HE3  MET   6           HE3      MET   6   2.994  16.788 -13.521
   40    H    ALA   7           H        ALA   7   7.698  14.381  -8.304
   41    HA   ALA   7           HA       ALA   7   7.954  14.721  -6.082
   42    HB1  ALA   7           HB1      ALA   7   5.729  16.715  -6.028
   43    HB2  ALA   7           HB2      ALA   7   7.236  17.093  -6.864
   44    HB3  ALA   7           HB3      ALA   7   7.254  16.712  -5.141
   45    H    GLY   8           H        GLY   8   6.104  15.283  -4.038
   46    HA2  GLY   8           HA2      GLY   8   3.729  13.818  -4.120
   47    HA3  GLY   8           HA3      GLY   8   5.003  12.719  -3.608
   48    H    ASN   9           H        ASN   9   3.362  12.783  -1.721
   49    HA   ASN   9           HA       ASN   9   3.881  15.055   0.058
   50    HB2  ASN   9           HB2      ASN   9   1.535  13.850  -0.459
   51    HB3  ASN   9           HB3      ASN   9   2.057  12.866   0.907
   52   HD21  ASN   9          HD21      ASN   9  -0.158  14.771   0.680
   53   HD22  ASN   9          HD22      ASN   9   0.096  15.934   1.933
   54    H    CYS  10           H        CYS  10   3.999  14.347   2.480
   55    HA   CYS  10           HA       CYS  10   5.973  12.158   2.666
   56    HB2  CYS  10           HB2      CYS  10   5.903  14.758   4.212
   57    HB3  CYS  10           HB3      CYS  10   7.032  13.441   4.509
   58    HG   CYS  10           HG       CYS  10   7.025  14.501   1.337
   59    H    GLY  11           H        GLY  11   6.042  10.984   4.662
   60    HA2  GLY  11           HA2      GLY  11   3.944  11.369   6.608
   61    HA3  GLY  11           HA3      GLY  11   3.725   9.950   5.593
   62    H    ALA  12           H        ALA  12   3.909   9.351   8.137
   63    HA   ALA  12           HA       ALA  12   6.674   8.389   8.471
   64    HB1  ALA  12           HB1      ALA  12   6.078  10.263  10.038
   65    HB2  ALA  12           HB2      ALA  12   6.598   8.770  10.817
   66    HB3  ALA  12           HB3      ALA  12   4.885   9.184  10.761
   67    H    ARG  13           H        ARG  13   6.925   6.330   9.343
   68    HA   ARG  13           HA       ARG  13   4.459   4.729   9.540
   69    HB2  ARG  13           HB2      ARG  13   5.838   4.284   7.494
   70    HB3  ARG  13           HB3      ARG  13   7.161   3.795   8.544
   71    HG2  ARG  13           HG2      ARG  13   5.781   1.967   9.418
   72    HG3  ARG  13           HG3      ARG  13   4.469   2.456   8.343
   73    HD2  ARG  13           HD2      ARG  13   5.612   0.648   7.297
   74    HD3  ARG  13           HD3      ARG  13   6.038   2.117   6.422
   75    HE   ARG  13           HE       ARG  13   7.789   0.662   8.288
   76   HH11  ARG  13          HH11      ARG  13  10.016   0.868   7.875
   77   HH12  ARG  13          HH12      ARG  13  10.563   1.950   6.637
   78   HH21  ARG  13          HH21      ARG  13   7.351   3.017   5.755
   79   HH22  ARG  13          HH22      ARG  13   9.044   3.175   5.431
   80    H    GLY  14           H        GLY  14   4.168   3.717  11.441
   81    HA2  GLY  14           HA2      GLY  14   6.200   3.948  13.484
   82    HA3  GLY  14           HA3      GLY  14   4.578   3.314  13.697
   83    H    ALA  15           H        ALA  15   7.010   2.221  14.758
   84    HA   ALA  15           HA       ALA  15   7.949   0.009  13.294
   85    HB1  ALA  15           HB1      ALA  15   9.144   0.929  15.220
   86    HB2  ALA  15           HB2      ALA  15   8.841  -0.798  15.416
   87    HB3  ALA  15           HB3      ALA  15   7.853   0.376  16.287
   88    H    LEU  16           H        LEU  16   5.296   0.341  15.602
   89    HA   LEU  16           HA       LEU  16   4.614  -2.467  15.438
   90    HB2  LEU  16           HB2      LEU  16   3.139  -0.164  16.730
   91    HB3  LEU  16           HB3      LEU  16   2.724  -1.859  16.901
   92    HG   LEU  16           HG       LEU  16   5.290  -0.586  17.868
   93   HD11  LEU  16          HD11      LEU  16   4.396  -0.859  20.087
   94   HD12  LEU  16          HD12      LEU  16   2.928  -1.594  19.446
   95   HD13  LEU  16          HD13      LEU  16   3.277   0.105  19.124
   96   HD21  LEU  16          HD21      LEU  16   5.392  -2.827  19.126
   97   HD22  LEU  16          HD22      LEU  16   5.833  -2.810  17.417
   98   HD23  LEU  16          HD23      LEU  16   4.245  -3.397  17.913
   99    H    SER  17           H        SER  17   2.775  -3.321  14.404
  100    HA   SER  17           HA       SER  17   1.958  -1.818  12.087
  101    HB2  SER  17           HB2      SER  17   0.599  -3.942  11.648
  102    HB3  SER  17           HB3      SER  17   2.356  -4.114  11.691
  103    HG   SER  17           HG       SER  17   0.651  -4.594  13.912
  104    H    ALA  18           H        ALA  18   0.496  -0.270  12.358
  105    HA   ALA  18           HA       ALA  18  -1.758  -0.643  14.169
  106    HB1  ALA  18           HB1      ALA  18  -2.213   1.684  13.858
  107    HB2  ALA  18           HB2      ALA  18  -1.123   1.769  12.476
  108    HB3  ALA  18           HB3      ALA  18  -0.474   1.508  14.095
  109    H    HIS  19           H        HIS  19  -0.990  -1.236  11.002
  110    HA   HIS  19           HA       HIS  19  -3.735  -0.905  10.021
  111    HB2  HIS  19           HB2      HIS  19  -1.136  -1.253   8.523
  112    HB3  HIS  19           HB3      HIS  19  -2.720  -1.169   7.759
  113    HD2  HIS  19           HD2      HIS  19  -3.762   1.352   7.456
  114    HE1  HIS  19           HE1      HIS  19  -0.565   3.460   9.213
  115    H    THR  20           H        THR  20  -2.611  -3.222  11.686
  116    HA   THR  20           HA       THR  20  -2.608  -5.410   9.803
  117    HB   THR  20           HB       THR  20  -1.131  -5.704  11.625
  118    HG1  THR  20           HG1      THR  20  -3.330  -7.335  12.366
  119   HG21  THR  20          HG21      THR  20  -3.458  -4.866  13.295
  120   HG22  THR  20          HG22      THR  20  -1.770  -4.355  13.377
  121   HG23  THR  20          HG23      THR  20  -2.245  -5.937  13.996
  122    H    LEU  21           H        LEU  21  -4.386  -6.167   8.938
  123    HA   LEU  21           HA       LEU  21  -6.585  -7.043  10.593
  124    HB2  LEU  21           HB2      LEU  21  -6.883  -4.844   8.579
  125    HB3  LEU  21           HB3      LEU  21  -8.210  -5.957   8.855
  126    HG   LEU  21           HG       LEU  21  -6.922  -4.338  11.055
  127   HD11  LEU  21          HD11      LEU  21  -7.999  -2.938   9.259
  128   HD12  LEU  21          HD12      LEU  21  -8.673  -2.755  10.880
  129   HD13  LEU  21          HD13      LEU  21  -9.523  -3.723   9.675
  130   HD21  LEU  21          HD21      LEU  21  -9.159  -6.272  10.877
  131   HD22  LEU  21          HD22      LEU  21  -9.387  -4.866  11.918
  132   HD23  LEU  21          HD23      LEU  21  -8.029  -5.958  12.195
  133    H    LEU  22           H        LEU  22  -8.220  -8.287   9.195
  134    HA   LEU  22           HA       LEU  22  -6.828 -10.268   7.767
  135    HB2  LEU  22           HB2      LEU  22  -8.890 -10.732   8.945
  136    HB3  LEU  22           HB3      LEU  22  -9.779  -9.662   7.878
  137    HG   LEU  22           HG       LEU  22  -9.304 -11.188   5.985
  138   HD11  LEU  22          HD11      LEU  22  -8.565 -13.543   6.726
  139   HD12  LEU  22          HD12      LEU  22  -7.882 -12.723   8.131
  140   HD13  LEU  22          HD13      LEU  22  -7.331 -12.300   6.509
  141   HD21  LEU  22          HD21      LEU  22 -10.644 -12.429   8.384
  142   HD22  LEU  22          HD22      LEU  22 -10.810 -12.997   6.724
  143   HD23  LEU  22          HD23      LEU  22 -11.398 -11.396   7.169
  144    H    PHE  23           H        PHE  23  -9.037  -7.737   6.497
  145    HA   PHE  23           HA       PHE  23  -8.473  -8.528   3.773
  146    HB2  PHE  23           HB2      PHE  23 -10.086  -6.249   4.930
  147    HB3  PHE  23           HB3      PHE  23  -9.897  -6.525   3.200
  148    HD1  PHE  23           HD1      PHE  23 -11.528  -7.615   6.259
  149    HD2  PHE  23           HD2      PHE  23 -10.886  -8.505   2.146
  150    HE1  PHE  23           HE1      PHE  23 -13.423  -9.181   6.306
  151    HE2  PHE  23           HE2      PHE  23 -12.782 -10.072   2.184
  152    HZ   PHE  23           HZ       PHE  23 -14.054 -10.412   4.267
  153    H    ASP  24           H        ASP  24  -7.543  -5.994   5.962
  154    HA   ASP  24           HA       ASP  24  -5.673  -4.964   3.957
  155    HB2  ASP  24           HB2      ASP  24  -5.574  -2.903   5.512
  156    HB3  ASP  24           HB3      ASP  24  -6.956  -3.087   4.445
  157    H    LEU  25           H        LEU  25  -4.403  -6.823   4.599
  158    HA   LEU  25           HA       LEU  25  -3.314  -7.462   7.002
  159    HB2  LEU  25           HB2      LEU  25  -1.880  -7.334   4.349
  160    HB3  LEU  25           HB3      LEU  25  -1.307  -8.216   5.753
  161    HG   LEU  25           HG       LEU  25  -3.890  -8.790   4.309
  162   HD11  LEU  25          HD11      LEU  25  -2.851 -10.619   3.268
  163   HD12  LEU  25          HD12      LEU  25  -1.397 -10.453   4.250
  164   HD13  LEU  25          HD13      LEU  25  -1.772  -9.247   3.020
  165   HD21  LEU  25          HD21      LEU  25  -4.390  -9.835   6.216
  166   HD22  LEU  25          HD22      LEU  25  -2.738  -9.713   6.820
  167   HD23  LEU  25          HD23      LEU  25  -3.182 -11.022   5.727
  168    HA   PRO  26           HA       PRO  26  -0.787  -4.441   8.995
  169    HB2  PRO  26           HB2      PRO  26   1.710  -5.826   8.601
  170    HB3  PRO  26           HB3      PRO  26   0.744  -5.696  10.067
  171    HG2  PRO  26           HG2      PRO  26   0.862  -7.866   8.082
  172    HG3  PRO  26           HG3      PRO  26   0.343  -7.918   9.776
  173    HD2  PRO  26           HD2      PRO  26  -1.406  -8.145   7.748
  174    HD3  PRO  26           HD3      PRO  26  -1.829  -7.304   9.256
  175    HA   PRO  27           HA       PRO  27   1.131  -1.467   6.415
  176    HB2  PRO  27           HB2      PRO  27   3.572  -1.703   8.116
  177    HB3  PRO  27           HB3      PRO  27   2.694  -0.259   7.587
  178    HG2  PRO  27           HG2      PRO  27   2.387  -1.187  10.044
  179    HG3  PRO  27           HG3      PRO  27   0.999  -0.559   9.136
  180    HD2  PRO  27           HD2      PRO  27   1.738  -3.382   9.759
  181    HD3  PRO  27           HD3      PRO  27   0.135  -2.641   9.602
  182    H    ALA  28           H        ALA  28   2.588  -4.536   6.710
  183    HA   ALA  28           HA       ALA  28   4.950  -4.281   5.279
  184    HB1  ALA  28           HB1      ALA  28   3.113  -6.444   5.974
  185    HB2  ALA  28           HB2      ALA  28   4.877  -6.416   5.953
  186    HB3  ALA  28           HB3      ALA  28   3.979  -6.713   4.462
  187    H    LEU  29           H        LEU  29   1.597  -4.474   4.114
  188    HA   LEU  29           HA       LEU  29   2.655  -4.153   1.390
  189    HB2  LEU  29           HB2      LEU  29   0.883  -5.998   2.218
  190    HB3  LEU  29           HB3      LEU  29  -0.222  -4.718   1.736
  191    HG   LEU  29           HG       LEU  29   0.756  -4.685  -0.500
  192   HD11  LEU  29          HD11      LEU  29   2.812  -6.238   0.812
  193   HD12  LEU  29          HD12      LEU  29   2.853  -5.393  -0.733
  194   HD13  LEU  29          HD13      LEU  29   2.227  -7.040  -0.645
  195   HD21  LEU  29          HD21      LEU  29  -0.876  -6.140  -0.890
  196   HD22  LEU  29          HD22      LEU  29  -0.650  -6.912   0.678
  197   HD23  LEU  29          HD23      LEU  29   0.316  -7.425  -0.703
  198    H    LEU  30           H        LEU  30  -0.522  -3.213   2.730
  199    HA   LEU  30           HA       LEU  30  -0.752  -0.932   1.108
  200    HB2  LEU  30           HB2      LEU  30  -2.681  -2.064   2.096
  201    HB3  LEU  30           HB3      LEU  30  -2.151  -1.601   3.700
  202    HG   LEU  30           HG       LEU  30  -2.506   0.780   3.101
  203   HD11  LEU  30          HD11      LEU  30  -3.972   1.168   1.067
  204   HD12  LEU  30          HD12      LEU  30  -3.438  -0.421   0.518
  205   HD13  LEU  30          HD13      LEU  30  -2.260   0.865   0.776
  206   HD21  LEU  30          HD21      LEU  30  -4.315  -1.021   3.942
  207   HD22  LEU  30          HD22      LEU  30  -5.106  -0.454   2.473
  208   HD23  LEU  30          HD23      LEU  30  -4.668   0.694   3.736
  209    H    GLY  31           H        GLY  31   0.155  -1.128   4.570
  210    HA2  GLY  31           HA2      GLY  31   0.273   1.643   5.006
  211    HA3  GLY  31           HA3      GLY  31   1.117   0.435   5.956
  212    H    GLU  32           H        GLU  32   2.974  -0.571   4.268
  213    HA   GLU  32           HA       GLU  32   4.897   1.516   4.203
  214    HB2  GLU  32           HB2      GLU  32   5.374  -0.866   4.718
  215    HB3  GLU  32           HB3      GLU  32   5.107  -1.247   3.018
  216    HG2  GLU  32           HG2      GLU  32   7.106   0.846   3.684
  217    HG3  GLU  32           HG3      GLU  32   7.522  -0.837   3.994
  218    H    LEU  33           H        LEU  33   3.129  -0.192   1.614
  219    HA   LEU  33           HA       LEU  33   4.573   1.074  -0.465
  220    HB2  LEU  33           HB2      LEU  33   1.859  -0.248  -0.518
  221    HB3  LEU  33           HB3      LEU  33   2.687   0.364  -1.942
  222    HG   LEU  33           HG       LEU  33   3.744  -1.808  -0.131
  223   HD11  LEU  33          HD11      LEU  33   2.457  -1.981  -2.851
  224   HD12  LEU  33          HD12      LEU  33   1.785  -2.571  -1.331
  225   HD13  LEU  33          HD13      LEU  33   3.237  -3.314  -2.000
  226   HD21  LEU  33          HD21      LEU  33   4.997  -0.179  -2.127
  227   HD22  LEU  33          HD22      LEU  33   4.960  -1.860  -2.659
  228   HD23  LEU  33          HD23      LEU  33   5.696  -1.440  -1.110
  229    H    CYS  34           H        CYS  34   1.568   1.978   1.212
  230    HA   CYS  34           HA       CYS  34   1.038   4.139  -0.581
  231    HB2  CYS  34           HB2      CYS  34  -0.725   4.788   0.875
  232    HB3  CYS  34           HB3      CYS  34  -0.694   3.027   0.878
  233    HG   CYS  34           HG       CYS  34   0.960   3.173   3.349
  234    H    ALA  35           H        ALA  35   2.922   3.813   2.354
  235    HA   ALA  35           HA       ALA  35   3.191   6.678   2.691
  236    HB1  ALA  35           HB1      ALA  35   3.513   4.416   4.349
  237    HB2  ALA  35           HB2      ALA  35   3.599   6.124   4.790
  238    HB3  ALA  35           HB3      ALA  35   5.058   5.263   4.299
  239    H    VAL  36           H        VAL  36   5.493   4.012   2.044
  240    HA   VAL  36           HA       VAL  36   7.714   5.710   1.666
  241    HB   VAL  36           HB       VAL  36   7.242   2.848   0.825
  242   HG11  VAL  36          HG11      VAL  36   9.086   4.462  -0.387
  243   HG12  VAL  36          HG12      VAL  36   9.242   2.714  -0.200
  244   HG13  VAL  36          HG13      VAL  36  10.016   3.798   0.956
  245   HG21  VAL  36          HG21      VAL  36   7.386   3.482   3.259
  246   HG22  VAL  36          HG22      VAL  36   9.056   3.961   2.953
  247   HG23  VAL  36          HG23      VAL  36   8.559   2.285   2.709
  248    H    LEU  37           H        LEU  37   5.520   4.215  -0.732
  249    HA   LEU  37           HA       LEU  37   6.952   5.316  -2.936
  250    HB2  LEU  37           HB2      LEU  37   4.143   4.248  -2.834
  251    HB3  LEU  37           HB3      LEU  37   5.001   4.678  -4.300
  252    HG   LEU  37           HG       LEU  37   5.747   2.460  -2.392
  253   HD11  LEU  37          HD11      LEU  37   3.763   2.459  -4.226
  254   HD12  LEU  37          HD12      LEU  37   4.681   1.033  -3.743
  255   HD13  LEU  37          HD13      LEU  37   5.126   1.914  -5.204
  256   HD21  LEU  37          HD21      LEU  37   7.063   3.508  -4.890
  257   HD22  LEU  37          HD22      LEU  37   7.353   1.886  -4.262
  258   HD23  LEU  37          HD23      LEU  37   7.774   3.296  -3.290
  259    H    ASP  38           H        ASP  38   4.604   6.576  -0.777
  260    HA   ASP  38           HA       ASP  38   3.415   8.535  -2.398
  261    HB2  ASP  38           HB2      ASP  38   2.670   7.864  -0.078
  262    HB3  ASP  38           HB3      ASP  38   4.018   8.801   0.559
  263    H    SER  39           H        SER  39   6.403   8.511  -0.549
  264    HA   SER  39           HA       SER  39   7.012  11.267  -1.206
  265    HB2  SER  39           HB2      SER  39   9.068  10.898   0.090
  266    HB3  SER  39           HB3      SER  39   7.648  10.372   0.994
  267    HG   SER  39           HG       SER  39   8.421   8.263  -0.329
  268    H    CYS  40           H        CYS  40   7.052   8.560  -2.965
  269    HA   CYS  40           HA       CYS  40   9.624   8.466  -4.114
  270    HB2  CYS  40           HB2      CYS  40   8.059   6.614  -4.329
  271    HB3  CYS  40           HB3      CYS  40   6.963   7.623  -5.277
  272    HG   CYS  40           HG       CYS  40   8.187   5.854  -7.015
  273    H    ASP  41           H        ASP  41  10.473   9.354  -5.921
  274    HA   ASP  41           HA       ASP  41   8.933  11.467  -7.253
  275    HB2  ASP  41           HB2      ASP  41  10.702  12.230  -5.484
  276    HB3  ASP  41           HB3      ASP  41  11.872  11.805  -6.732
  277    H    GLY  42           H        GLY  42   9.272   8.832  -8.123
  278    HA2  GLY  42           HA2      GLY  42   9.490   8.134 -10.393
  279    HA3  GLY  42           HA3      GLY  42  10.780   9.306 -10.596
  280    H    ALA  43           H        ALA  43  11.809   8.219  -7.864
  281    HA   ALA  43           HA       ALA  43  13.788   6.518  -8.919
  282    HB1  ALA  43           HB1      ALA  43  14.103   7.863  -6.890
  283    HB2  ALA  43           HB2      ALA  43  14.485   6.162  -6.620
  284    HB3  ALA  43           HB3      ALA  43  12.960   6.826  -6.035
  285    H    LEU  44           H        LEU  44  10.841   5.794  -7.089
  286    HA   LEU  44           HA       LEU  44  11.247   2.932  -7.656
  287    HB2  LEU  44           HB2      LEU  44   9.498   4.276  -5.577
  288    HB3  LEU  44           HB3      LEU  44   9.553   2.550  -5.870
  289    HG   LEU  44           HG       LEU  44  11.973   4.144  -5.014
  290   HD11  LEU  44          HD11      LEU  44  10.125   4.200  -3.334
  291   HD12  LEU  44          HD12      LEU  44  11.597   3.402  -2.782
  292   HD13  LEU  44          HD13      LEU  44  10.204   2.439  -3.273
  293   HD21  LEU  44          HD21      LEU  44  12.656   1.786  -4.288
  294   HD22  LEU  44          HD22      LEU  44  12.703   2.161  -6.011
  295   HD23  LEU  44          HD23      LEU  44  11.363   1.226  -5.348
  296    H    GLY  45           H        GLY  45   9.334   5.677  -8.300
  297    HA2  GLY  45           HA2      GLY  45   7.672   6.008  -9.858
  298    HA3  GLY  45           HA3      GLY  45   7.786   4.304 -10.277
  299    H    TRP  46           H        TRP  46   5.942   6.691  -8.662
  300    HA   TRP  46           HA       TRP  46   4.546   5.252  -6.746
  301    HB2  TRP  46           HB2      TRP  46   2.552   6.763  -7.409
  302    HB3  TRP  46           HB3      TRP  46   4.039   7.533  -6.825
  303    HD1  TRP  46           HD1      TRP  46   1.847   7.193  -9.923
  304    HE1  TRP  46           HE1      TRP  46   2.631   8.888 -11.694
  305    HE3  TRP  46           HE3      TRP  46   6.144   8.798  -7.665
  306    HZ2  TRP  46           HZ2      TRP  46   4.786  10.661 -12.087
  307    HZ3  TRP  46           HZ3      TRP  46   7.511  10.494  -8.809
  308    HH2  TRP  46           HH2      TRP  46   6.845  11.402 -10.974
  309    H    ARG  47           H        ARG  47   3.727   5.533 -10.220
  310    HA   ARG  47           HA       ARG  47   1.774   3.408  -9.989
  311    HB2  ARG  47           HB2      ARG  47   1.586   3.657 -12.494
  312    HB3  ARG  47           HB3      ARG  47   1.133   5.067 -11.550
  313    HG2  ARG  47           HG2      ARG  47   2.675   6.322 -12.532
  314    HG3  ARG  47           HG3      ARG  47   3.933   5.108 -12.307
  315    HD2  ARG  47           HD2      ARG  47   1.866   4.588 -14.370
  316    HD3  ARG  47           HD3      ARG  47   3.050   5.848 -14.712
  317    HE   ARG  47           HE       ARG  47   3.654   3.007 -14.241
  318   HH11  ARG  47          HH11      ARG  47   5.579   2.266 -15.212
  319   HH12  ARG  47          HH12      ARG  47   6.615   3.389 -16.029
  320   HH21  ARG  47          HH21      ARG  47   4.585   6.167 -15.393
  321   HH22  ARG  47          HH22      ARG  47   6.049   5.612 -16.139
  322    H    GLY  48           H        GLY  48   5.036   3.346 -10.051
  323    HA2  GLY  48           HA2      GLY  48   5.719   1.604 -12.136
  324    HA3  GLY  48           HA3      GLY  48   6.597   1.757 -10.623
  325    H    LEU  49           H        LEU  49   4.631   0.856  -8.843
  326    HA   LEU  49           HA       LEU  49   4.816  -1.977  -9.345
  327    HB2  LEU  49           HB2      LEU  49   3.607  -0.463  -7.028
  328    HB3  LEU  49           HB3      LEU  49   3.839  -2.199  -7.089
  329    HG   LEU  49           HG       LEU  49   6.056  -0.139  -7.150
  330   HD11  LEU  49          HD11      LEU  49   6.131  -1.932  -4.929
  331   HD12  LEU  49          HD12      LEU  49   4.560  -1.134  -4.986
  332   HD13  LEU  49          HD13      LEU  49   6.038  -0.172  -4.941
  333   HD21  LEU  49          HD21      LEU  49   7.362  -2.336  -6.612
  334   HD22  LEU  49          HD22      LEU  49   6.966  -1.921  -8.281
  335   HD23  LEU  49          HD23      LEU  49   5.996  -3.112  -7.415
  336    H    ALA  50           H        ALA  50   2.217   0.423  -9.035
  337    HA   ALA  50           HA       ALA  50   0.053  -1.368  -9.255
  338    HB1  ALA  50           HB1      ALA  50   0.180   1.536 -10.030
  339    HB2  ALA  50           HB2      ALA  50  -0.199   0.901  -8.428
  340    HB3  ALA  50           HB3      ALA  50  -1.289   0.594  -9.780
  341    H    GLU  51           H        GLU  51   1.824   0.427 -11.733
  342    HA   GLU  51           HA       GLU  51   0.132  -0.110 -13.893
  343    HB2  GLU  51           HB2      GLU  51   1.864   1.640 -13.938
  344    HB3  GLU  51           HB3      GLU  51   3.117   0.402 -13.895
  345    HG2  GLU  51           HG2      GLU  51   2.890   1.220 -16.136
  346    HG3  GLU  51           HG3      GLU  51   2.319  -0.446 -16.073
  347    H    ARG  52           H        ARG  52   2.923  -1.903 -12.616
  348    HA   ARG  52           HA       ARG  52   3.045  -3.850 -14.657
  349    HB2  ARG  52           HB2      ARG  52   3.914  -3.949 -11.768
  350    HB3  ARG  52           HB3      ARG  52   4.204  -5.258 -12.899
  351    HG2  ARG  52           HG2      ARG  52   5.516  -3.721 -14.305
  352    HG3  ARG  52           HG3      ARG  52   5.267  -2.450 -13.107
  353    HD2  ARG  52           HD2      ARG  52   6.381  -3.844 -11.415
  354    HD3  ARG  52           HD3      ARG  52   6.650  -5.088 -12.633
  355    HE   ARG  52           HE       ARG  52   8.097  -2.604 -12.323
  356   HH11  ARG  52          HH11      ARG  52   9.938  -2.313 -13.633
  357   HH12  ARG  52          HH12      ARG  52  10.213  -3.374 -14.973
  358   HH21  ARG  52          HH21      ARG  52   7.327  -5.280 -14.421
  359   HH22  ARG  52          HH22      ARG  52   8.723  -5.066 -15.425
  360    H    LEU  53           H        LEU  53   1.240  -3.705 -11.623
  361    HA   LEU  53           HA       LEU  53   0.258  -6.372 -11.755
  362    HB2  LEU  53           HB2      LEU  53   0.423  -4.786  -9.732
  363    HB3  LEU  53           HB3      LEU  53  -1.099  -4.120 -10.301
  364    HG   LEU  53           HG       LEU  53  -1.100  -7.047 -10.027
  365   HD11  LEU  53          HD11      LEU  53  -0.535  -5.257  -7.691
  366   HD12  LEU  53          HD12      LEU  53   0.216  -6.793  -8.123
  367   HD13  LEU  53          HD13      LEU  53  -1.433  -6.764  -7.499
  368   HD21  LEU  53          HD21      LEU  53  -3.280  -6.700  -9.255
  369   HD22  LEU  53          HD22      LEU  53  -3.048  -5.446 -10.473
  370   HD23  LEU  53          HD23      LEU  53  -2.938  -5.042  -8.759
  371    H    SER  54           H        SER  54  -1.201  -3.224 -12.616
  372    HA   SER  54           HA       SER  54  -2.932  -4.610 -14.503
  373    HB2  SER  54           HB2      SER  54  -4.037  -2.897 -12.265
  374    HB3  SER  54           HB3      SER  54  -4.972  -3.457 -13.651
  375    HG   SER  54           HG       SER  54  -3.696  -5.533 -12.529
  376    H    SER  55           H        SER  55  -3.794  -3.261 -16.140
  377    HA   SER  55           HA       SER  55  -2.901  -0.469 -16.105
  378    HB2  SER  55           HB2      SER  55  -2.122  -0.668 -18.447
  379    HB3  SER  55           HB3      SER  55  -1.202  -1.712 -17.361
  380    HG   SER  55           HG       SER  55  -3.467  -2.713 -18.706
  381    H    SER  56           H        SER  56  -4.256   0.955 -17.134
  382    HA   SER  56           HA       SER  56  -6.442  -0.004 -18.776
  383    HB2  SER  56           HB2      SER  56  -6.955   1.416 -16.148
  384    HB3  SER  56           HB3      SER  56  -8.174   1.117 -17.383
  385    HG   SER  56           HG       SER  56  -6.879  -1.166 -16.791
  386    H    TRP  57           H        TRP  57  -7.677   1.834 -19.729
  387    HA   TRP  57           HA       TRP  57  -5.861   3.888 -20.544
  388    HB2  TRP  57           HB2      TRP  57  -8.786   3.405 -21.125
  389    HB3  TRP  57           HB3      TRP  57  -7.891   4.762 -21.794
  390    HD1  TRP  57           HD1      TRP  57  -8.473   1.061 -22.252
  391    HE1  TRP  57           HE1      TRP  57  -7.204   0.249 -24.340
  392    HE3  TRP  57           HE3      TRP  57  -5.674   5.240 -23.183
  393    HZ2  TRP  57           HZ2      TRP  57  -5.273   1.246 -26.142
  394    HZ3  TRP  57           HZ3      TRP  57  -4.142   5.228 -25.108
  395    HH2  TRP  57           HH2      TRP  57  -3.946   3.272 -26.555
  396    H    LEU  58           H        LEU  58  -5.703   5.945 -19.896
  397    HA   LEU  58           HA       LEU  58  -5.913   7.838 -18.672
  398    HB2  LEU  58           HB2      LEU  58  -8.702   6.982 -19.081
  399    HB3  LEU  58           HB3      LEU  58  -8.450   8.096 -17.753
  400    HG   LEU  58           HG       LEU  58  -7.238   9.595 -19.424
  401   HD11  LEU  58          HD11      LEU  58  -7.272   7.510 -21.081
  402   HD12  LEU  58          HD12      LEU  58  -7.265   9.178 -21.652
  403   HD13  LEU  58          HD13      LEU  58  -8.780   8.277 -21.579
  404   HD21  LEU  58          HD21      LEU  58 -10.181   9.012 -19.546
  405   HD22  LEU  58          HD22      LEU  58  -9.451  10.350 -20.433
  406   HD23  LEU  58          HD23      LEU  58  -9.347  10.297 -18.674
  407    H    ASP  59           H        ASP  59  -5.677   5.030 -17.366
  408    HA   ASP  59           HA       ASP  59  -6.748   5.204 -14.759
  409    HB2  ASP  59           HB2      ASP  59  -5.908   3.109 -15.816
  410    HB3  ASP  59           HB3      ASP  59  -4.264   3.707 -15.621
  411    H    VAL  60           H        VAL  60  -3.663   6.228 -16.116
  412    HA   VAL  60           HA       VAL  60  -2.402   6.874 -13.683
  413    HB   VAL  60           HB       VAL  60  -0.829   8.202 -15.034
  414   HG11  VAL  60          HG11      VAL  60  -0.561   6.094 -16.773
  415   HG12  VAL  60          HG12      VAL  60  -1.494   5.394 -15.450
  416   HG13  VAL  60          HG13      VAL  60   0.065   6.155 -15.125
  417   HG21  VAL  60          HG21      VAL  60  -2.187   7.361 -17.546
  418   HG22  VAL  60          HG22      VAL  60  -1.116   8.730 -17.244
  419   HG23  VAL  60          HG23      VAL  60  -2.792   8.787 -16.704
  420    H    ASP  61           H        ASP  61  -4.848   8.529 -15.444
  421    HA   ASP  61           HA       ASP  61  -4.308  11.192 -14.714
  422    HB2  ASP  61           HB2      ASP  61  -5.988  10.542 -16.416
  423    HB3  ASP  61           HB3      ASP  61  -7.009   9.884 -15.140
  424    H    HIS  62           H        HIS  62  -6.278   8.703 -13.105
  425    HA   HIS  62           HA       HIS  62  -6.893  10.340 -10.859
  426    HB2  HIS  62           HB2      HIS  62  -8.085   8.167 -11.771
  427    HB3  HIS  62           HB3      HIS  62  -6.971   7.356 -10.673
  428    HD2  HIS  62           HD2      HIS  62  -7.823   7.240  -8.118
  429    HE1  HIS  62           HE1      HIS  62 -10.852  10.160  -8.330
  430    H    ILE  63           H        ILE  63  -4.305   8.155 -11.692
  431    HA   ILE  63           HA       ILE  63  -3.210   7.683  -9.152
  432    HB   ILE  63           HB       ILE  63  -1.884   7.837 -11.864
  433   HG12  ILE  63          HG12      ILE  63  -2.446   5.455 -10.085
  434   HG13  ILE  63          HG13      ILE  63  -3.514   5.981 -11.386
  435   HG21  ILE  63          HG21      ILE  63  -0.245   6.356 -10.157
  436   HG22  ILE  63          HG22      ILE  63  -0.640   7.829  -9.271
  437   HG23  ILE  63          HG23      ILE  63   0.097   7.932 -10.870
  438   HD11  ILE  63          HD11      ILE  63  -1.241   4.288 -11.518
  439   HD12  ILE  63          HD12      ILE  63  -0.926   5.731 -12.480
  440   HD13  ILE  63          HD13      ILE  63  -2.357   4.750 -12.803
  441    H    GLU  64           H        GLU  64  -2.680  10.300 -11.479
  442    HA   GLU  64           HA       GLU  64  -0.727  11.686  -9.964
  443    HB2  GLU  64           HB2      GLU  64  -2.613  12.614 -12.136
  444    HB3  GLU  64           HB3      GLU  64  -1.349  13.624 -11.447
  445    HG2  GLU  64           HG2      GLU  64  -0.940  11.031 -12.925
  446    HG3  GLU  64           HG3      GLU  64  -0.644  12.650 -13.555
  447    H    LYS  65           H        LYS  65  -4.239  11.794 -10.037
  448    HA   LYS  65           HA       LYS  65  -4.650  14.202  -8.668
  449    HB2  LYS  65           HB2      LYS  65  -6.334  11.727  -8.952
  450    HB3  LYS  65           HB3      LYS  65  -6.907  13.177  -8.141
  451    HG2  LYS  65           HG2      LYS  65  -6.616  14.464 -10.178
  452    HG3  LYS  65           HG3      LYS  65  -5.970  13.042 -11.002
  453    HD2  LYS  65           HD2      LYS  65  -8.099  11.892 -10.704
  454    HD3  LYS  65           HD3      LYS  65  -8.747  13.285  -9.845
  455    HE2  LYS  65           HE2      LYS  65  -8.467  14.655 -11.848
  456    HE3  LYS  65           HE3      LYS  65  -7.796  13.270 -12.706
  457    HZ1  LYS  65           HZ1      LYS  65 -10.229  12.456 -11.660
  458    HZ2  LYS  65           HZ2      LYS  65  -9.848  12.737 -13.284
  459    HZ3  LYS  65           HZ3      LYS  65 -10.502  13.981 -12.341
  460    H    GLU  66           H        GLU  66  -4.557  10.869  -7.262
  461    HA   GLU  66           HA       GLU  66  -4.822  12.092  -4.633
  462    HB2  GLU  66           HB2      GLU  66  -4.455   9.130  -4.906
  463    HB3  GLU  66           HB3      GLU  66  -5.351  10.052  -3.716
  464    HG2  GLU  66           HG2      GLU  66  -6.967  10.664  -5.556
  465    HG3  GLU  66           HG3      GLU  66  -6.165   9.437  -6.537
  466    H    VAL  67           H        VAL  67  -2.209  11.515  -6.580
  467    HA   VAL  67           HA       VAL  67  -0.357  10.286  -4.899
  468    HB   VAL  67           HB       VAL  67  -0.024  10.934  -7.343
  469   HG11  VAL  67          HG11      VAL  67   0.655  13.559  -6.050
  470   HG12  VAL  67          HG12      VAL  67  -0.434  13.246  -7.403
  471   HG13  VAL  67          HG13      VAL  67   1.308  13.076  -7.617
  472   HG21  VAL  67          HG21      VAL  67   2.524  11.525  -6.739
  473   HG22  VAL  67          HG22      VAL  67   1.839   9.905  -6.601
  474   HG23  VAL  67          HG23      VAL  67   1.971  10.933  -5.172
  475    H    ASP  68           H        ASP  68  -1.501  13.612  -4.899
  476    HA   ASP  68           HA       ASP  68   0.403  14.377  -2.834
  477    HB2  ASP  68           HB2      ASP  68  -1.765  15.903  -4.277
  478    HB3  ASP  68           HB3      ASP  68  -0.856  16.587  -2.933
  479    H    GLN  69           H        GLN  69  -2.441  12.736  -2.902
  480    HA   GLN  69           HA       GLN  69  -3.415  13.812  -0.346
  481    HB2  GLN  69           HB2      GLN  69  -4.812  12.026  -2.346
  482    HB3  GLN  69           HB3      GLN  69  -5.513  12.618  -0.846
  483    HG2  GLN  69           HG2      GLN  69  -4.629  14.316  -3.169
  484    HG3  GLN  69           HG3      GLN  69  -6.292  13.895  -2.762
  485   HE21  GLN  69          HE21      GLN  69  -4.187  16.329  -2.654
  486   HE22  GLN  69          HE22      GLN  69  -4.740  17.168  -1.248
  487    H    GLY  70           H        GLY  70  -1.132  11.850  -0.825
  488    HA2  GLY  70           HA2      GLY  70  -0.442  10.333   0.912
  489    HA3  GLY  70           HA3      GLY  70  -2.119   9.857   1.105
  490    H    LYS  71           H        LYS  71  -0.955  10.125  -2.114
  491    HA   LYS  71           HA       LYS  71   0.073   8.635  -3.562
  492    HB2  LYS  71           HB2      LYS  71   1.131   7.260  -1.919
  493    HB3  LYS  71           HB3      LYS  71  -0.410   6.595  -1.399
  494    HG2  LYS  71           HG2      LYS  71   0.845   4.972  -2.701
  495    HG3  LYS  71           HG3      LYS  71  -0.646   5.428  -3.526
  496    HD2  LYS  71           HD2      LYS  71   1.202   5.285  -5.114
  497    HD3  LYS  71           HD3      LYS  71   0.636   6.950  -4.970
  498    HE2  LYS  71           HE2      LYS  71   2.646   6.564  -3.038
  499    HE3  LYS  71           HE3      LYS  71   3.234   5.893  -4.553
  500    HZ1  LYS  71           HZ1      LYS  71   3.853   8.157  -4.498
  501    HZ2  LYS  71           HZ2      LYS  71   2.295   8.660  -4.059
  502    HZ3  LYS  71           HZ3      LYS  71   2.579   8.041  -5.607
  503    H    SER  72           H        SER  72  -0.784   7.671  -5.277
  504    HA   SER  72           HA       SER  72  -3.542   6.668  -5.124
  505    HB2  SER  72           HB2      SER  72  -3.193   9.014  -6.159
  506    HB3  SER  72           HB3      SER  72  -2.498   8.145  -7.518
  507    HG   SER  72           HG       SER  72  -4.694   8.422  -7.891
  508    H    GLY  73           H        GLY  73  -0.346   6.515  -6.573
  509    HA2  GLY  73           HA2      GLY  73  -0.784   4.694  -8.618
  510    HA3  GLY  73           HA3      GLY  73   0.706   4.798  -7.682
  511    H    THR  74           H        THR  74   0.475   3.760  -5.413
  512    HA   THR  74           HA       THR  74  -0.458   1.071  -5.854
  513    HB   THR  74           HB       THR  74   0.551   1.031  -3.331
  514    HG1  THR  74           HG1      THR  74   2.067   2.567  -3.084
  515   HG21  THR  74          HG21      THR  74   1.215  -0.354  -5.288
  516   HG22  THR  74          HG22      THR  74   2.585   0.185  -4.319
  517   HG23  THR  74          HG23      THR  74   2.219   0.984  -5.845
  518    H    ARG  75           H        ARG  75  -1.272   3.822  -3.813
  519    HA   ARG  75           HA       ARG  75  -2.928   2.462  -1.989
  520    HB2  ARG  75           HB2      ARG  75  -2.062   4.788  -1.666
  521    HB3  ARG  75           HB3      ARG  75  -3.205   5.337  -2.880
  522    HG2  ARG  75           HG2      ARG  75  -5.057   4.602  -1.514
  523    HG3  ARG  75           HG3      ARG  75  -3.946   3.980  -0.297
  524    HD2  ARG  75           HD2      ARG  75  -3.094   6.252   0.058
  525    HD3  ARG  75           HD3      ARG  75  -4.232   6.860  -1.145
  526    HE   ARG  75           HE       ARG  75  -5.669   5.457   0.806
  527   HH11  ARG  75          HH11      ARG  75  -6.812   6.572   2.436
  528   HH12  ARG  75          HH12      ARG  75  -6.372   8.201   2.823
  529   HH21  ARG  75          HH21      ARG  75  -3.791   8.362   0.463
  530   HH22  ARG  75          HH22      ARG  75  -4.650   9.227   1.692
  531    H    GLU  76           H        GLU  76  -3.748   4.169  -5.027
  532    HA   GLU  76           HA       GLU  76  -6.532   3.777  -4.855
  533    HB2  GLU  76           HB2      GLU  76  -5.550   5.405  -6.389
  534    HB3  GLU  76           HB3      GLU  76  -4.787   4.118  -7.314
  535    HG2  GLU  76           HG2      GLU  76  -7.083   3.259  -7.829
  536    HG3  GLU  76           HG3      GLU  76  -7.726   4.695  -7.035
  537    H    LEU  77           H        LEU  77  -3.979   1.811  -6.309
  538    HA   LEU  77           HA       LEU  77  -5.621  -0.089  -7.562
  539    HB2  LEU  77           HB2      LEU  77  -3.232   0.109  -8.022
  540    HB3  LEU  77           HB3      LEU  77  -2.855  -0.397  -6.386
  541    HG   LEU  77           HG       LEU  77  -3.857  -2.615  -6.873
  542   HD11  LEU  77          HD11      LEU  77  -5.399  -2.348  -8.563
  543   HD12  LEU  77          HD12      LEU  77  -4.039  -3.065  -9.428
  544   HD13  LEU  77          HD13      LEU  77  -4.329  -1.328  -9.525
  545   HD21  LEU  77          HD21      LEU  77  -1.867  -3.365  -7.566
  546   HD22  LEU  77          HD22      LEU  77  -1.381  -1.672  -7.518
  547   HD23  LEU  77          HD23      LEU  77  -1.906  -2.394  -9.037
  548    H    LEU  78           H        LEU  78  -4.157  -0.080  -4.320
  549    HA   LEU  78           HA       LEU  78  -5.284  -2.586  -3.557
  550    HB2  LEU  78           HB2      LEU  78  -4.167  -0.347  -1.860
  551    HB3  LEU  78           HB3      LEU  78  -4.519  -1.967  -1.284
  552    HG   LEU  78           HG       LEU  78  -2.428  -1.214  -3.331
  553   HD11  LEU  78          HD11      LEU  78  -0.857  -2.040  -1.619
  554   HD12  LEU  78          HD12      LEU  78  -2.207  -2.186  -0.492
  555   HD13  LEU  78          HD13      LEU  78  -1.747  -0.602  -1.117
  556   HD21  LEU  78          HD21      LEU  78  -1.927  -3.797  -2.576
  557   HD22  LEU  78          HD22      LEU  78  -2.721  -3.308  -4.073
  558   HD23  LEU  78          HD23      LEU  78  -3.687  -3.771  -2.674
  559    H    TRP  79           H        TRP  79  -6.240   0.774  -3.098
  560    HA   TRP  79           HA       TRP  79  -8.436   0.201  -1.345
  561    HB2  TRP  79           HB2      TRP  79  -7.029   2.372  -1.588
  562    HB3  TRP  79           HB3      TRP  79  -8.135   2.752  -2.901
  563    HD1  TRP  79           HD1      TRP  79 -10.430   3.767  -2.264
  564    HE1  TRP  79           HE1      TRP  79 -11.593   4.346  -0.040
  565    HE3  TRP  79           HE3      TRP  79  -7.202   1.466   0.966
  566    HZ2  TRP  79           HZ2      TRP  79 -11.191   3.891   2.718
  567    HZ3  TRP  79           HZ3      TRP  79  -7.661   1.588   3.381
  568    HH2  TRP  79           HH2      TRP  79  -9.614   2.777   4.238
  569    H    SER  80           H        SER  80  -8.120  -0.238  -4.655
  570    HA   SER  80           HA       SER  80 -10.499   0.773  -5.702
  571    HB2  SER  80           HB2      SER  80 -10.203  -0.844  -7.525
  572    HB3  SER  80           HB3      SER  80  -8.678  -0.063  -7.107
  573    HG   SER  80           HG       SER  80  -7.919  -1.908  -6.317
  574    H    TRP  81           H        TRP  81  -9.940  -2.332  -4.060
  575    HA   TRP  81           HA       TRP  81 -12.702  -3.111  -4.535
  576    HB2  TRP  81           HB2      TRP  81 -10.323  -4.450  -3.285
  577    HB3  TRP  81           HB3      TRP  81 -11.942  -5.076  -2.982
  578    HD1  TRP  81           HD1      TRP  81  -9.201  -5.072  -5.540
  579    HE1  TRP  81           HE1      TRP  81  -9.923  -6.454  -7.585
  580    HE3  TRP  81           HE3      TRP  81 -14.157  -5.652  -4.422
  581    HZ2  TRP  81           HZ2      TRP  81 -12.282  -7.636  -8.595
  582    HZ3  TRP  81           HZ3      TRP  81 -15.577  -6.922  -5.980
  583    HH2  TRP  81           HH2      TRP  81 -14.657  -7.893  -8.022
  584    H    ALA  82           H        ALA  82 -11.127  -3.682  -1.457
  585    HA   ALA  82           HA       ALA  82 -13.253  -2.129  -0.139
  586    HB1  ALA  82           HB1      ALA  82 -13.604  -4.071   0.933
  587    HB2  ALA  82           HB2      ALA  82 -12.134  -3.694   1.832
  588    HB3  ALA  82           HB3      ALA  82 -12.058  -4.740   0.413
  589    H    GLN  83           H        GLN  83 -10.283  -3.285   1.317
  590    HA   GLN  83           HA       GLN  83  -9.420  -0.496   1.704
  591    HB2  GLN  83           HB2      GLN  83  -8.703  -2.941   3.351
  592    HB3  GLN  83           HB3      GLN  83  -8.161  -1.296   3.665
  593    HG2  GLN  83           HG2      GLN  83  -9.876  -1.272   5.104
  594    HG3  GLN  83           HG3      GLN  83 -10.836  -0.941   3.663
  595   HE21  GLN  83          HE21      GLN  83 -11.761  -2.166   6.058
  596   HE22  GLN  83          HE22      GLN  83 -12.280  -3.763   5.657
  597    H    LYS  84           H        LYS  84  -8.103  -3.789   1.412
  598    HA   LYS  84           HA       LYS  84  -6.164  -2.756  -0.529
  599    HB2  LYS  84           HB2      LYS  84  -4.740  -2.996   1.312
  600    HB3  LYS  84           HB3      LYS  84  -5.603  -4.401   1.922
  601    HG2  LYS  84           HG2      LYS  84  -4.619  -5.819   0.311
  602    HG3  LYS  84           HG3      LYS  84  -4.002  -4.459  -0.616
  603    HD2  LYS  84           HD2      LYS  84  -2.201  -5.494   0.605
  604    HD3  LYS  84           HD3      LYS  84  -2.515  -3.893   1.274
  605    HE2  LYS  84           HE2      LYS  84  -2.140  -5.624   3.005
  606    HE3  LYS  84           HE3      LYS  84  -3.723  -4.848   3.122
  607    HZ1  LYS  84           HZ1      LYS  84  -3.362  -7.482   3.163
  608    HZ2  LYS  84           HZ2      LYS  84  -3.614  -7.265   1.506
  609    HZ3  LYS  84           HZ3      LYS  84  -4.789  -6.752   2.616
  610    H    ASN  85           H        ASN  85  -7.787  -5.573   0.846
  611    HA   ASN  85           HA       ASN  85  -8.446  -7.582   0.017
  612    HB2  ASN  85           HB2      ASN  85  -9.886  -5.826  -1.220
  613    HB3  ASN  85           HB3      ASN  85  -8.902  -6.230  -2.625
  614   HD21  ASN  85          HD21      ASN  85 -10.331  -7.313  -3.858
  615   HD22  ASN  85          HD22      ASN  85 -11.152  -8.752  -3.372
  616    H    LYS  86           H        LYS  86  -5.669  -7.176  -0.151
  617    HA   LYS  86           HA       LYS  86  -5.030  -8.973  -2.370
  618    HB2  LYS  86           HB2      LYS  86  -4.184  -6.220  -2.148
  619    HB3  LYS  86           HB3      LYS  86  -2.788  -7.281  -2.052
  620    HG2  LYS  86           HG2      LYS  86  -2.982  -6.791  -4.314
  621    HG3  LYS  86           HG3      LYS  86  -3.716  -8.389  -4.165
  622    HD2  LYS  86           HD2      LYS  86  -5.902  -6.915  -3.803
  623    HD3  LYS  86           HD3      LYS  86  -4.966  -5.762  -4.758
  624    HE2  LYS  86           HE2      LYS  86  -5.702  -8.582  -5.530
  625    HE3  LYS  86           HE3      LYS  86  -6.345  -7.095  -6.223
  626    HZ1  LYS  86           HZ1      LYS  86  -4.690  -7.979  -7.681
  627    HZ2  LYS  86           HZ2      LYS  86  -3.555  -8.095  -6.431
  628    HZ3  LYS  86           HZ3      LYS  86  -4.063  -6.573  -6.976
  629    H    THR  87           H        THR  87  -2.691  -9.834  -2.017
  630    HA   THR  87           HA       THR  87  -2.264 -10.134   0.878
  631    HB   THR  87           HB       THR  87  -1.492 -12.409   0.538
  632    HG1  THR  87           HG1      THR  87  -1.848 -13.339  -1.622
  633   HG21  THR  87          HG21      THR  87  -3.998 -11.779   0.741
  634   HG22  THR  87          HG22      THR  87  -3.567 -13.429   0.284
  635   HG23  THR  87          HG23      THR  87  -4.091 -12.279  -0.947
  636    H    ILE  88           H        ILE  88  -0.066 -10.575   1.518
  637    HA   ILE  88           HA       ILE  88   1.753  -8.784   0.386
  638    HB   ILE  88           HB       ILE  88   1.786 -10.753   2.572
  639   HG12  ILE  88          HG12      ILE  88   3.037  -8.747   3.616
  640   HG13  ILE  88          HG13      ILE  88   2.633  -7.900   2.130
  641   HG21  ILE  88          HG21      ILE  88   4.309 -10.392   2.849
  642   HG22  ILE  88          HG22      ILE  88   4.308 -10.043   1.122
  643   HG23  ILE  88          HG23      ILE  88   3.766 -11.616   1.704
  644   HD11  ILE  88          HD11      ILE  88   1.062  -7.441   3.947
  645   HD12  ILE  88          HD12      ILE  88   0.649  -9.154   4.009
  646   HD13  ILE  88          HD13      ILE  88   0.280  -8.208   2.566
  647    H    GLY  89           H        GLY  89   1.430 -12.287  -0.017
  648    HA2  GLY  89           HA2      GLY  89   3.802 -12.716  -1.476
  649    HA3  GLY  89           HA3      GLY  89   2.371 -13.736  -1.535
  650    H    ASP  90           H        ASP  90   0.562 -11.790  -2.532
  651    HA   ASP  90           HA       ASP  90   0.966 -12.076  -5.306
  652    HB2  ASP  90           HB2      ASP  90  -1.259 -11.871  -4.250
  653    HB3  ASP  90           HB3      ASP  90  -0.912 -10.189  -3.870
  654    H    LEU  91           H        LEU  91   1.325  -9.238  -3.192
  655    HA   LEU  91           HA       LEU  91   2.122  -7.534  -5.370
  656    HB2  LEU  91           HB2      LEU  91   1.431  -7.197  -2.604
  657    HB3  LEU  91           HB3      LEU  91   2.943  -6.377  -2.933
  658    HG   LEU  91           HG       LEU  91   1.316  -4.724  -3.253
  659   HD11  LEU  91          HD11      LEU  91   1.843  -4.009  -5.319
  660   HD12  LEU  91          HD12      LEU  91   1.303  -5.497  -6.095
  661   HD13  LEU  91          HD13      LEU  91   2.892  -5.427  -5.333
  662   HD21  LEU  91          HD21      LEU  91  -0.667  -6.071  -3.180
  663   HD22  LEU  91          HD22      LEU  91  -0.287  -6.808  -4.736
  664   HD23  LEU  91          HD23      LEU  91  -0.713  -5.098  -4.650
  665    H    LEU  92           H        LEU  92   3.749  -9.639  -3.154
  666    HA   LEU  92           HA       LEU  92   6.297  -8.496  -3.099
  667    HB2  LEU  92           HB2      LEU  92   5.626 -10.337  -1.642
  668    HB3  LEU  92           HB3      LEU  92   5.517 -11.410  -3.023
  669    HG   LEU  92           HG       LEU  92   7.950 -11.191  -3.377
  670   HD11  LEU  92          HD11      LEU  92   8.705  -9.202  -2.550
  671   HD12  LEU  92          HD12      LEU  92   9.125 -10.258  -1.201
  672   HD13  LEU  92          HD13      LEU  92   7.666  -9.269  -1.128
  673   HD21  LEU  92          HD21      LEU  92   7.077 -13.040  -2.058
  674   HD22  LEU  92          HD22      LEU  92   7.150 -12.050  -0.599
  675   HD23  LEU  92          HD23      LEU  92   8.638 -12.506  -1.430
  676    H    GLN  93           H        GLN  93   4.849 -10.716  -5.438
  677    HA   GLN  93           HA       GLN  93   7.144 -11.195  -6.992
  678    HB2  GLN  93           HB2      GLN  93   4.203 -11.194  -7.692
  679    HB3  GLN  93           HB3      GLN  93   5.460 -11.740  -8.796
  680    HG2  GLN  93           HG2      GLN  93   6.059 -13.532  -7.349
  681    HG3  GLN  93           HG3      GLN  93   5.033 -12.909  -6.059
  682   HE21  GLN  93          HE21      GLN  93   2.894 -13.367  -6.054
  683   HE22  GLN  93          HE22      GLN  93   2.130 -14.409  -7.205
  684    H    VAL  94           H        VAL  94   4.647  -8.704  -7.181
  685    HA   VAL  94           HA       VAL  94   5.610  -7.432  -9.528
  686    HB   VAL  94           HB       VAL  94   3.859  -6.399  -7.288
  687   HG11  VAL  94          HG11      VAL  94   5.150  -4.932  -9.354
  688   HG12  VAL  94          HG12      VAL  94   3.994  -4.359  -8.149
  689   HG13  VAL  94          HG13      VAL  94   3.421  -4.974  -9.700
  690   HG21  VAL  94          HG21      VAL  94   2.518  -7.945  -8.277
  691   HG22  VAL  94          HG22      VAL  94   3.373  -7.866  -9.819
  692   HG23  VAL  94          HG23      VAL  94   2.220  -6.604  -9.383
  693    H    LEU  95           H        LEU  95   6.102  -6.889  -6.075
  694    HA   LEU  95           HA       LEU  95   7.594  -4.519  -6.191
  695    HB2  LEU  95           HB2      LEU  95   7.253  -6.730  -4.232
  696    HB3  LEU  95           HB3      LEU  95   8.630  -5.675  -4.005
  697    HG   LEU  95           HG       LEU  95   7.277  -3.799  -3.566
  698   HD11  LEU  95          HD11      LEU  95   5.700  -3.941  -5.373
  699   HD12  LEU  95          HD12      LEU  95   4.813  -3.825  -3.852
  700   HD13  LEU  95          HD13      LEU  95   4.963  -5.382  -4.669
  701   HD21  LEU  95          HD21      LEU  95   5.894  -4.488  -1.732
  702   HD22  LEU  95          HD22      LEU  95   7.321  -5.525  -1.780
  703   HD23  LEU  95          HD23      LEU  95   5.774  -6.125  -2.380
  704    H    GLN  96           H        GLN  96   8.599  -7.896  -6.378
  705    HA   GLN  96           HA       GLN  96  11.381  -7.462  -6.339
  706    HB2  GLN  96           HB2      GLN  96   9.712  -9.706  -7.473
  707    HB3  GLN  96           HB3      GLN  96  11.470  -9.732  -7.470
  708    HG2  GLN  96           HG2      GLN  96  11.535  -9.708  -5.083
  709    HG3  GLN  96           HG3      GLN  96   9.795  -9.434  -4.989
  710   HE21  GLN  96          HE21      GLN  96  11.424 -11.584  -3.861
  711   HE22  GLN  96          HE22      GLN  96  10.764 -13.053  -4.482
  712    H    GLU  97           H        GLU  97   9.049  -7.541  -9.002
  713    HA   GLU  97           HA       GLU  97  10.899  -7.535 -11.125
  714    HB2  GLU  97           HB2      GLU  97   8.072  -6.483 -10.942
  715    HB3  GLU  97           HB3      GLU  97   8.985  -6.531 -12.444
  716    HG2  GLU  97           HG2      GLU  97   9.176  -8.966 -12.238
  717    HG3  GLU  97           HG3      GLU  97   8.244  -8.898 -10.742
  718    H    MET  98           H        MET  98   9.294  -4.850  -9.436
  719    HA   MET  98           HA       MET  98  10.568  -2.836 -11.008
  720    HB2  MET  98           HB2      MET  98   8.394  -2.559  -9.764
  721    HB3  MET  98           HB3      MET  98   9.335  -2.475  -8.277
  722    HG2  MET  98           HG2      MET  98   8.807  -0.252  -9.002
  723    HG3  MET  98           HG3      MET  98  10.538  -0.523  -9.192
  724    HE1  MET  98           HE1      MET  98  11.213   1.251 -11.139
  725    HE2  MET  98           HE2      MET  98   9.717   1.872 -10.436
  726    HE3  MET  98           HE3      MET  98   9.917   1.825 -12.188
  727    H    GLY  99           H        GLY  99  11.244  -4.323  -7.878
  728    HA2  GLY  99           HA2      GLY  99  13.472  -4.568  -7.064
  729    HA3  GLY  99           HA3      GLY  99  13.940  -3.164  -8.011
  730    H    HIS 100           H        HIS 100  11.177  -3.460  -5.814
  731    HA   HIS 100           HA       HIS 100  11.974  -1.030  -4.473
  732    HB2  HIS 100           HB2      HIS 100   9.578  -1.698  -5.035
  733    HB3  HIS 100           HB3      HIS 100   9.687  -2.848  -3.708
  734    HD2  HIS 100           HD2      HIS 100  11.491   0.068  -2.392
  735    HE1  HIS 100           HE1      HIS 100   7.467   0.880  -1.463
  736    H    ARG 101           H        ARG 101  13.797  -1.400  -3.338
  737    HA   ARG 101           HA       ARG 101  14.384  -3.648  -1.758
  738    HB2  ARG 101           HB2      ARG 101  15.445  -0.835  -1.793
  739    HB3  ARG 101           HB3      ARG 101  16.118  -2.090  -0.756
  740    HG2  ARG 101           HG2      ARG 101  16.750  -3.407  -2.665
  741    HG3  ARG 101           HG3      ARG 101  15.935  -2.287  -3.756
  742    HD2  ARG 101           HD2      ARG 101  17.492  -0.524  -3.146
  743    HD3  ARG 101           HD3      ARG 101  18.277  -1.594  -1.985
  744    HE   ARG 101           HE       ARG 101  19.391  -2.618  -3.714
  745   HH11  ARG 101          HH11      ARG 101  20.114  -2.817  -5.864
  746   HH12  ARG 101          HH12      ARG 101  19.258  -2.007  -7.134
  747   HH21  ARG 101          HH21      ARG 101  16.864  -0.594  -5.008
  748   HH22  ARG 101          HH22      ARG 101  17.405  -0.739  -6.647
  749    H    ARG 102           H        ARG 102  13.009  -0.495  -0.855
  750    HA   ARG 102           HA       ARG 102  13.109  -0.869   1.931
  751    HB2  ARG 102           HB2      ARG 102  12.724   1.319   0.788
  752    HB3  ARG 102           HB3      ARG 102  11.088   0.788   0.419
  753    HG2  ARG 102           HG2      ARG 102  10.736   2.019   2.320
  754    HG3  ARG 102           HG3      ARG 102  10.940   0.398   2.998
  755    HD2  ARG 102           HD2      ARG 102  13.296   2.225   2.681
  756    HD3  ARG 102           HD3      ARG 102  12.211   2.400   4.058
  757    HE   ARG 102           HE       ARG 102  12.901  -0.275   3.942
  758   HH11  ARG 102          HH11      ARG 102  14.579  -1.164   5.209
  759   HH12  ARG 102          HH12      ARG 102  15.831  -0.131   5.811
  760   HH21  ARG 102          HH21      ARG 102  14.525   2.777   4.367
  761   HH22  ARG 102          HH22      ARG 102  15.801   2.115   5.332
  762    H    ALA 103           H        ALA 103  10.659  -1.688  -0.448
  763    HA   ALA 103           HA       ALA 103   8.578  -2.382   1.306
  764    HB1  ALA 103           HB1      ALA 103   7.535  -3.414  -0.529
  765    HB2  ALA 103           HB2      ALA 103   9.072  -3.746  -1.326
  766    HB3  ALA 103           HB3      ALA 103   8.475  -2.090  -1.218
  767    H    ILE 104           H        ILE 104  11.302  -4.250   0.058
  768    HA   ILE 104           HA       ILE 104  10.506  -6.788   0.945
  769    HB   ILE 104           HB       ILE 104  13.259  -5.626   0.486
  770   HG12  ILE 104          HG12      ILE 104  11.693  -7.636  -1.146
  771   HG13  ILE 104          HG13      ILE 104  11.653  -5.901  -1.450
  772   HG21  ILE 104          HG21      ILE 104  13.320  -8.450   0.299
  773   HG22  ILE 104          HG22      ILE 104  12.586  -8.040   1.849
  774   HG23  ILE 104          HG23      ILE 104  14.180  -7.412   1.436
  775   HD11  ILE 104          HD11      ILE 104  14.365  -6.863  -1.305
  776   HD12  ILE 104          HD12      ILE 104  13.541  -5.995  -2.599
  777   HD13  ILE 104          HD13      ILE 104  13.428  -7.752  -2.508
  778    H    HIS 105           H        HIS 105  12.395  -4.252   2.561
  779    HA   HIS 105           HA       HIS 105  13.040  -5.717   4.875
  780    HB2  HIS 105           HB2      HIS 105  12.803  -2.763   4.343
  781    HB3  HIS 105           HB3      HIS 105  13.269  -3.391   5.919
  782    HD2  HIS 105           HD2      HIS 105  14.783  -2.671   2.477
  783    HE1  HIS 105           HE1      HIS 105  17.775  -4.594   4.735
  784    H    LEU 106           H        LEU 106  10.242  -3.617   4.169
  785    HA   LEU 106           HA       LEU 106   9.184  -4.058   6.823
  786    HB2  LEU 106           HB2      LEU 106   8.908  -2.023   5.043
  787    HB3  LEU 106           HB3      LEU 106   7.383  -2.863   4.834
  788    HG   LEU 106           HG       LEU 106   7.440  -0.962   6.530
  789   HD11  LEU 106          HD11      LEU 106   5.537  -2.297   6.569
  790   HD12  LEU 106          HD12      LEU 106   6.127  -2.347   8.232
  791   HD13  LEU 106          HD13      LEU 106   6.424  -3.708   7.148
  792   HD21  LEU 106          HD21      LEU 106   8.507  -2.905   8.502
  793   HD22  LEU 106          HD22      LEU 106   8.543  -1.142   8.515
  794   HD23  LEU 106          HD23      LEU 106   9.662  -2.038   7.488
  795    H    ILE 107           H        ILE 107   8.615  -5.376   3.614
  796    HA   ILE 107           HA       ILE 107   6.114  -6.563   4.125
  797    HB   ILE 107           HB       ILE 107   7.392  -6.302   1.877
  798   HG12  ILE 107          HG12      ILE 107   5.955  -8.919   2.287
  799   HG13  ILE 107          HG13      ILE 107   5.119  -7.370   2.329
  800   HG21  ILE 107          HG21      ILE 107   9.334  -7.694   2.623
  801   HG22  ILE 107          HG22      ILE 107   8.619  -8.189   1.087
  802   HG23  ILE 107          HG23      ILE 107   8.272  -9.102   2.556
  803   HD11  ILE 107          HD11      ILE 107   4.908  -7.476   0.134
  804   HD12  ILE 107          HD12      ILE 107   5.873  -8.950   0.081
  805   HD13  ILE 107          HD13      ILE 107   6.663  -7.377  -0.017
  806    H    THR 108           H        THR 108   9.291  -7.399   5.093
  807    HA   THR 108           HA       THR 108   8.974 -10.133   5.683
  808    HB   THR 108           HB       THR 108  10.828  -8.104   6.960
  809    HG1  THR 108           HG1      THR 108  11.223  -8.261   4.744
  810   HG21  THR 108          HG21      THR 108  11.880  -9.767   8.073
  811   HG22  THR 108          HG22      THR 108  11.643 -10.927   6.767
  812   HG23  THR 108          HG23      THR 108  10.337 -10.607   7.907
  813    H    ASN 109           H        ASN 109   7.942  -7.247   7.328
  814    HA   ASN 109           HA       ASN 109   7.718  -8.313   9.951
  815    HB2  ASN 109           HB2      ASN 109   7.726  -5.849   9.198
  816    HB3  ASN 109           HB3      ASN 109   6.009  -6.079   8.887
  817   HD21  ASN 109          HD21      ASN 109   5.231  -4.764  10.457
  818   HD22  ASN 109          HD22      ASN 109   5.443  -5.052  12.146
  819    H    TYR 110           H        TYR 110   5.734  -8.688   7.137
  820    HA   TYR 110           HA       TYR 110   3.232  -9.152   8.337
  821    HB2  TYR 110           HB2      TYR 110   3.356  -8.895   5.945
  822    HB3  TYR 110           HB3      TYR 110   4.450 -10.265   5.799
  823    HD1  TYR 110           HD1      TYR 110   0.934  -9.362   6.701
  824    HD2  TYR 110           HD2      TYR 110   3.618 -12.423   5.444
  825    HE1  TYR 110           HE1      TYR 110  -0.962 -10.867   6.317
  826    HE2  TYR 110           HE2      TYR 110   1.718 -13.928   5.050
  827    HH   TYR 110           HH       TYR 110  -0.846 -13.982   6.149
  828    H    GLY 111           H        GLY 111   5.855 -11.413   7.524
  829    HA2  GLY 111           HA2      GLY 111   6.390 -13.493   8.325
  830    HA3  GLY 111           HA3      GLY 111   5.599 -12.994   9.808
  831    H    ALA 112           H        ALA 112   4.355 -14.607  10.416
  832    HA   ALA 112           HA       ALA 112   2.670 -16.111  10.509
  833    HB1  ALA 112           HB1      ALA 112   1.803 -14.498   8.151
  834    HB2  ALA 112           HB2      ALA 112   1.076 -14.628   9.753
  835    HB3  ALA 112           HB3      ALA 112   0.918 -15.955   8.602
  836    H    VAL 113           H        VAL 113   1.738 -18.054   9.468
  837    HA   VAL 113           HA       VAL 113   3.612 -19.180   7.492
  838    HB   VAL 113           HB       VAL 113   3.040 -21.419   8.456
  839   HG11  VAL 113          HG11      VAL 113   4.216 -20.706  10.790
  840   HG12  VAL 113          HG12      VAL 113   4.579 -19.298   9.791
  841   HG13  VAL 113          HG13      VAL 113   5.079 -20.906   9.265
  842   HG21  VAL 113          HG21      VAL 113   1.952 -19.941  10.837
  843   HG22  VAL 113          HG22      VAL 113   1.868 -21.665  10.473
  844   HG23  VAL 113          HG23      VAL 113   0.900 -20.519   9.544
  845    H    LEU 114           H        LEU 114   0.458 -18.221   8.020
  846    HA   LEU 114           HA       LEU 114  -0.472 -19.766   5.704
  847    HB2  LEU 114           HB2      LEU 114  -1.433 -20.768   7.724
  848    HB3  LEU 114           HB3      LEU 114  -2.043 -19.203   8.224
  849    HG   LEU 114           HG       LEU 114  -3.532 -19.171   6.247
  850   HD11  LEU 114          HD11      LEU 114  -3.687 -21.799   5.451
  851   HD12  LEU 114          HD12      LEU 114  -1.950 -21.512   5.552
  852   HD13  LEU 114          HD13      LEU 114  -2.957 -20.479   4.535
  853   HD21  LEU 114          HD21      LEU 114  -3.782 -21.581   8.041
  854   HD22  LEU 114          HD22      LEU 114  -5.077 -20.915   7.046
  855   HD23  LEU 114          HD23      LEU 114  -4.396 -19.959   8.361
  856    H    SER 115           H        SER 115  -1.388 -18.535   4.152
  857    HA   SER 115           HA       SER 115  -2.266 -15.825   4.880
  858    HB2  SER 115           HB2      SER 115  -1.299 -15.008   2.742
  859    HB3  SER 115           HB3      SER 115  -0.068 -15.647   3.829
  860    HG   SER 115           HG       SER 115  -1.267 -17.253   1.837
  861    HA   PRO 116           HA       PRO 116  -5.945 -16.809   2.628
  862    HB2  PRO 116           HB2      PRO 116  -6.742 -14.346   1.820
  863    HB3  PRO 116           HB3      PRO 116  -6.847 -14.881   3.502
  864    HG2  PRO 116           HG2      PRO 116  -4.762 -13.180   2.184
  865    HG3  PRO 116           HG3      PRO 116  -5.560 -12.952   3.752
  866    HD2  PRO 116           HD2      PRO 116  -3.084 -14.012   3.534
  867    HD3  PRO 116           HD3      PRO 116  -4.221 -14.512   4.803
  868    H    SER 117           H        SER 117  -6.883 -16.877   0.506
  869    HA   SER 117           HA       SER 117  -4.896 -16.431  -1.619
  870    HB2  SER 117           HB2      SER 117  -7.192 -18.404  -1.502
  871    HB3  SER 117           HB3      SER 117  -6.099 -18.201  -2.872
  872    HG   SER 117           HG       SER 117  -4.867 -18.604  -0.431
  873    H    GLU 118           H        GLU 118  -5.520 -15.497  -3.564
  874    HA   GLU 118           HA       GLU 118  -8.183 -14.248  -3.605
  875    HB2  GLU 118           HB2      GLU 118  -5.579 -12.966  -4.461
  876    HB3  GLU 118           HB3      GLU 118  -7.173 -12.252  -4.655
  877    HG2  GLU 118           HG2      GLU 118  -5.959 -12.976  -2.000
  878    HG3  GLU 118           HG3      GLU 118  -5.882 -11.371  -2.726
  879    H    LYS 119           H        LYS 119  -8.880 -13.592  -5.793
  880    HA   LYS 119           HA       LYS 119  -8.589 -15.741  -7.623
  881    HB2  LYS 119           HB2      LYS 119  -9.884 -13.027  -7.921
  882    HB3  LYS 119           HB3      LYS 119  -9.984 -14.299  -9.127
  883    HG2  LYS 119           HG2      LYS 119 -11.110 -15.749  -7.516
  884    HG3  LYS 119           HG3      LYS 119 -11.007 -14.476  -6.300
  885    HD2  LYS 119           HD2      LYS 119 -12.374 -13.017  -7.716
  886    HD3  LYS 119           HD3      LYS 119 -12.474 -14.293  -8.931
  887    HE2  LYS 119           HE2      LYS 119 -13.610 -15.739  -7.320
  888    HE3  LYS 119           HE3      LYS 119 -13.502 -14.471  -6.101
  889    HZ1  LYS 119           HZ1      LYS 119 -15.633 -14.261  -6.960
  890    HZ2  LYS 119           HZ2      LYS 119 -15.141 -14.530  -8.556
  891    HZ3  LYS 119           HZ3      LYS 119 -14.772 -13.066  -7.793
  892    H    SER 120           H        SER 120  -7.699 -15.752  -9.707
  893    HA   SER 120           HA       SER 120  -5.218 -14.383  -9.947
  894    HB2  SER 120           HB2      SER 120  -4.960 -15.602 -12.030
  895    HB3  SER 120           HB3      SER 120  -5.632 -16.684 -10.810
  896    HG   SER 120           HG       SER 120  -7.518 -15.325 -12.284
  897    H    TYR 121           H        TYR 121  -4.565 -13.109 -11.841
  898    HA   TYR 121           HA       TYR 121  -6.683 -11.639 -13.184
  899    HB2  TYR 121           HB2      TYR 121  -5.817  -9.453 -12.527
  900    HB3  TYR 121           HB3      TYR 121  -6.266 -10.372 -11.098
  901    HD1  TYR 121           HD1      TYR 121  -3.516  -8.859 -12.964
  902    HD2  TYR 121           HD2      TYR 121  -4.533 -11.237  -9.583
  903    HE1  TYR 121           HE1      TYR 121  -1.274  -8.485 -12.031
  904    HE2  TYR 121           HE2      TYR 121  -2.290 -10.868  -8.643
  905    HH   TYR 121           HH       TYR 121   0.135 -10.243  -9.864
  906    H    GLN 122           H        GLN 122  -5.806 -10.226 -14.918
  907    HA   GLN 122           HA       GLN 122  -3.390 -11.447 -16.058
  908    HB2  GLN 122           HB2      GLN 122  -5.461 -11.675 -17.386
  909    HB3  GLN 122           HB3      GLN 122  -5.612  -9.924 -17.439
  910    HG2  GLN 122           HG2      GLN 122  -3.558  -9.758 -18.713
  911    HG3  GLN 122           HG3      GLN 122  -3.330 -11.502 -18.608
  912   HE21  GLN 122          HE21      GLN 122  -3.289 -10.534 -21.049
  913   HE22  GLN 122          HE22      GLN 122  -4.754 -10.860 -21.902
  914    H    GLU 123           H        GLU 123  -1.596 -10.272 -16.259
  915    HA   GLU 123           HA       GLU 123  -1.574  -7.518 -15.422
  916    HB2  GLU 123           HB2      GLU 123   0.597  -9.386 -16.381
  917    HB3  GLU 123           HB3      GLU 123   0.900  -7.712 -15.936
  918    HG2  GLU 123           HG2      GLU 123   0.230  -8.117 -13.681
  919    HG3  GLU 123           HG3      GLU 123  -0.325  -9.740 -14.084
  920    H    GLY 124           H        GLY 124  -0.950  -5.724 -16.669
  921    HA2  GLY 124           HA2      GLY 124  -1.608  -6.009 -19.505
  922    HA3  GLY 124           HA3      GLY 124  -1.526  -4.499 -18.607
  Start of MODEL    5
    1    H1   SER   1           HT1      SER   1   9.439   7.796 -22.529
    2    H2   SER   1           HT2      SER   1   8.065   8.253 -21.649
    3    H3   SER   1           HT3      SER   1   9.601   8.750 -21.140
    4    HA   SER   1           HA       SER   1   9.870  10.072 -23.142
    5    HB2  SER   1           HB2      SER   1   7.130  10.149 -23.985
    6    HB3  SER   1           HB3      SER   1   8.557   9.706 -24.922
    7    HG   SER   1           HG       SER   1   7.946   7.713 -23.255
    8    H    GLU   2           H        GLU   2   8.221   9.779 -20.369
    9    HA   GLU   2           HA       GLU   2   7.395  12.608 -20.375
   10    HB2  GLU   2           HB2      GLU   2   6.112  10.257 -18.977
   11    HB3  GLU   2           HB3      GLU   2   5.747  11.928 -18.575
   12    HG2  GLU   2           HG2      GLU   2   4.854  12.328 -20.756
   13    HG3  GLU   2           HG3      GLU   2   5.390  10.747 -21.317
   14    H    PHE   3           H        PHE   3   8.005  13.855 -18.640
   15    HA   PHE   3           HA       PHE   3   9.653  12.550 -16.581
   16    HB2  PHE   3           HB2      PHE   3  10.263  15.163 -17.989
   17    HB3  PHE   3           HB3      PHE   3  11.165  14.518 -16.623
   18    HD1  PHE   3           HD1      PHE   3  10.666  14.415 -20.194
   19    HD2  PHE   3           HD2      PHE   3  12.468  12.415 -16.898
   20    HE1  PHE   3           HE1      PHE   3  12.117  13.174 -21.745
   21    HE2  PHE   3           HE2      PHE   3  13.922  11.171 -18.442
   22    HZ   PHE   3           HZ       PHE   3  13.748  11.549 -20.870
   23    H    GLY   4           H        GLY   4   9.642  13.531 -14.521
   24    HA2  GLY   4           HA2      GLY   4   8.096  15.899 -14.014
   25    HA3  GLY   4           HA3      GLY   4   7.266  14.429 -13.524
   26    H    SER   5           H        SER   5   7.751  16.168 -11.567
   27    HA   SER   5           HA       SER   5   9.646  14.738  -9.912
   28    HB2  SER   5           HB2      SER   5  10.912  16.721  -9.246
   29    HB3  SER   5           HB3      SER   5  11.045  16.480 -10.987
   30    HG   SER   5           HG       SER   5   8.916  18.035 -10.380
   31    H    MET   6           H        MET   6   9.514  15.405  -7.633
   32    HA   MET   6           HA       MET   6   8.350  15.800  -5.736
   33    HB2  MET   6           HB2      MET   6   6.998  17.958  -7.370
   34    HB3  MET   6           HB3      MET   6   6.931  17.812  -5.617
   35    HG2  MET   6           HG2      MET   6   9.370  18.369  -7.290
   36    HG3  MET   6           HG3      MET   6   8.527  19.501  -6.232
   37    HE1  MET   6           HE1      MET   6   9.452  18.703  -2.773
   38    HE2  MET   6           HE2      MET   6   8.226  17.553  -3.303
   39    HE3  MET   6           HE3      MET   6   8.177  19.221  -3.873
   40    H    ALA   7           H        ALA   7   5.430  16.995  -6.277
   41    HA   ALA   7           HA       ALA   7   3.316  16.169  -6.185
   42    HB1  ALA   7           HB1      ALA   7   2.752  15.394  -8.188
   43    HB2  ALA   7           HB2      ALA   7   3.587  13.869  -7.886
   44    HB3  ALA   7           HB3      ALA   7   4.469  15.239  -8.563
   45    H    GLY   8           H        GLY   8   4.294  15.488  -3.944
   46    HA2  GLY   8           HA2      GLY   8   3.166  12.940  -3.334
   47    HA3  GLY   8           HA3      GLY   8   4.921  12.892  -3.271
   48    H    ASN   9           H        ASN   9   4.118  12.273  -0.992
   49    HA   ASN   9           HA       ASN   9   4.426  14.648   0.677
   50    HB2  ASN   9           HB2      ASN   9   1.905  13.787   0.299
   51    HB3  ASN   9           HB3      ASN   9   2.368  12.720   1.622
   52   HD21  ASN   9          HD21      ASN   9   0.417  14.879   1.573
   53   HD22  ASN   9          HD22      ASN   9   0.901  15.989   2.803
   54    H    CYS  10           H        CYS  10   4.567  13.835   3.099
   55    HA   CYS  10           HA       CYS  10   6.516  11.640   3.044
   56    HB2  CYS  10           HB2      CYS  10   5.994  13.750   5.145
   57    HB3  CYS  10           HB3      CYS  10   7.238  12.509   5.248
   58    HG   CYS  10           HG       CYS  10   7.146  15.272   3.277
   59    H    GLY  11           H        GLY  11   6.173   9.741   4.008
   60    HA2  GLY  11           HA2      GLY  11   3.653   9.389   5.483
   61    HA3  GLY  11           HA3      GLY  11   4.572   8.108   4.707
   62    H    ALA  12           H        ALA  12   4.009   7.247   7.006
   63    HA   ALA  12           HA       ALA  12   6.429   7.565   8.595
   64    HB1  ALA  12           HB1      ALA  12   4.998   7.718  10.698
   65    HB2  ALA  12           HB2      ALA  12   3.675   8.179   9.625
   66    HB3  ALA  12           HB3      ALA  12   5.131   9.173   9.709
   67    H    ARG  13           H        ARG  13   6.885   5.820   9.953
   68    HA   ARG  13           HA       ARG  13   5.092   3.607  10.264
   69    HB2  ARG  13           HB2      ARG  13   6.792   3.621   7.971
   70    HB3  ARG  13           HB3      ARG  13   7.412   2.414   9.087
   71    HG2  ARG  13           HG2      ARG  13   4.698   1.930   9.090
   72    HG3  ARG  13           HG3      ARG  13   5.032   2.369   7.419
   73    HD2  ARG  13           HD2      ARG  13   5.238  -0.041   7.782
   74    HD3  ARG  13           HD3      ARG  13   6.773   0.681   7.302
   75    HE   ARG  13           HE       ARG  13   7.654   0.047   9.314
   76   HH11  ARG  13          HH11      ARG  13   7.664  -0.972  11.352
   77   HH12  ARG  13          HH12      ARG  13   6.161  -1.341  12.134
   78   HH21  ARG  13          HH21      ARG  13   4.175  -0.074   9.550
   79   HH22  ARG  13          HH22      ARG  13   4.179  -0.838  11.105
   80    H    GLY  14           H        GLY  14   7.076   1.636  10.790
   81    HA2  GLY  14           HA2      GLY  14   8.895   1.162  12.213
   82    HA3  GLY  14           HA3      GLY  14   8.920   2.847  12.706
   83    H    ALA  15           H        ALA  15   5.788   1.660  12.803
   84    HA   ALA  15           HA       ALA  15   6.039   1.053  15.678
   85    HB1  ALA  15           HB1      ALA  15   3.438   2.061  14.739
   86    HB2  ALA  15           HB2      ALA  15   4.766   3.220  14.667
   87    HB3  ALA  15           HB3      ALA  15   4.350   2.451  16.199
   88    H    LEU  16           H        LEU  16   3.438   0.236  16.148
   89    HA   LEU  16           HA       LEU  16   3.495  -2.452  15.236
   90    HB2  LEU  16           HB2      LEU  16   1.271  -0.917  16.593
   91    HB3  LEU  16           HB3      LEU  16   1.310  -2.655  16.377
   92    HG   LEU  16           HG       LEU  16   3.283  -1.069  18.023
   93   HD11  LEU  16          HD11      LEU  16   1.055  -1.093  19.023
   94   HD12  LEU  16          HD12      LEU  16   2.186  -2.081  19.950
   95   HD13  LEU  16          HD13      LEU  16   1.009  -2.851  18.883
   96   HD21  LEU  16          HD21      LEU  16   4.467  -2.947  17.367
   97   HD22  LEU  16          HD22      LEU  16   3.030  -3.967  17.330
   98   HD23  LEU  16          HD23      LEU  16   3.725  -3.482  18.874
   99    H    SER  17           H        SER  17   1.914  -3.541  13.901
  100    HA   SER  17           HA       SER  17   1.352  -2.121  11.518
  101    HB2  SER  17           HB2      SER  17  -0.011  -4.282  11.038
  102    HB3  SER  17           HB3      SER  17   1.741  -4.403  11.223
  103    HG   SER  17           HG       SER  17  -0.213  -5.539  12.702
  104    H    ALA  18           H        ALA  18  -0.091  -0.533  11.489
  105    HA   ALA  18           HA       ALA  18  -2.597  -0.756  12.950
  106    HB1  ALA  18           HB1      ALA  18  -2.913   1.567  12.498
  107    HB2  ALA  18           HB2      ALA  18  -1.638   1.560  11.280
  108    HB3  ALA  18           HB3      ALA  18  -1.232   1.344  12.983
  109    H    HIS  19           H        HIS  19  -1.446  -1.564   9.960
  110    HA   HIS  19           HA       HIS  19  -3.991  -1.095   8.588
  111    HB2  HIS  19           HB2      HIS  19  -1.276  -1.876   7.509
  112    HB3  HIS  19           HB3      HIS  19  -2.725  -1.697   6.524
  113    HD2  HIS  19           HD2      HIS  19  -3.388   0.872   5.840
  114    HE1  HIS  19           HE1      HIS  19  -0.229   2.796   7.861
  115    H    THR  20           H        THR  20  -3.321  -3.286  10.602
  116    HA   THR  20           HA       THR  20  -3.234  -5.729   9.127
  117    HB   THR  20           HB       THR  20  -4.154  -5.351  11.983
  118    HG1  THR  20           HG1      THR  20  -2.151  -4.665  12.230
  119   HG21  THR  20          HG21      THR  20  -3.765  -7.615  12.300
  120   HG22  THR  20          HG22      THR  20  -2.683  -7.732  10.913
  121   HG23  THR  20          HG23      THR  20  -4.424  -7.593  10.665
  122    H    LEU  21           H        LEU  21  -4.849  -6.455   7.905
  123    HA   LEU  21           HA       LEU  21  -7.515  -6.707   9.020
  124    HB2  LEU  21           HB2      LEU  21  -7.400  -4.476   7.819
  125    HB3  LEU  21           HB3      LEU  21  -7.133  -5.378   6.341
  126    HG   LEU  21           HG       LEU  21  -9.332  -6.482   6.642
  127   HD11  LEU  21          HD11      LEU  21  -9.189  -5.069   9.195
  128   HD12  LEU  21          HD12      LEU  21 -10.129  -6.486   8.733
  129   HD13  LEU  21          HD13      LEU  21 -10.725  -4.872   8.352
  130   HD21  LEU  21          HD21      LEU  21 -10.698  -4.427   6.191
  131   HD22  LEU  21          HD22      LEU  21  -9.261  -4.607   5.184
  132   HD23  LEU  21          HD23      LEU  21  -9.254  -3.475   6.538
  133    H    LEU  22           H        LEU  22  -8.889  -8.113   7.578
  134    HA   LEU  22           HA       LEU  22  -7.504 -10.444   6.858
  135    HB2  LEU  22           HB2      LEU  22  -9.851 -10.434   7.538
  136    HB3  LEU  22           HB3      LEU  22 -10.284  -9.552   6.085
  137    HG   LEU  22           HG       LEU  22  -9.555 -11.502   4.727
  138   HD11  LEU  22          HD11      LEU  22  -9.021 -12.644   7.442
  139   HD12  LEU  22          HD12      LEU  22  -7.982 -12.627   6.018
  140   HD13  LEU  22          HD13      LEU  22  -9.396 -13.680   6.066
  141   HD21  LEU  22          HD21      LEU  22 -11.438 -13.021   5.520
  142   HD22  LEU  22          HD22      LEU  22 -11.866 -11.363   5.101
  143   HD23  LEU  22          HD23      LEU  22 -11.708 -11.833   6.794
  144    H    PHE  23           H        PHE  23  -8.943  -7.924   4.768
  145    HA   PHE  23           HA       PHE  23  -7.756  -9.176   2.416
  146    HB2  PHE  23           HB2      PHE  23  -9.509  -6.721   2.700
  147    HB3  PHE  23           HB3      PHE  23  -8.930  -7.364   1.165
  148    HD1  PHE  23           HD1      PHE  23 -11.328  -7.732   3.861
  149    HD2  PHE  23           HD2      PHE  23  -9.752  -9.526   0.337
  150    HE1  PHE  23           HE1      PHE  23 -13.283  -9.221   3.748
  151    HE2  PHE  23           HE2      PHE  23 -11.705 -11.018   0.220
  152    HZ   PHE  23           HZ       PHE  23 -13.473 -10.867   1.927
  153    H    ASP  24           H        ASP  24  -7.426  -6.334   4.407
  154    HA   ASP  24           HA       ASP  24  -5.220  -5.346   2.791
  155    HB2  ASP  24           HB2      ASP  24  -6.882  -3.691   3.553
  156    HB3  ASP  24           HB3      ASP  24  -6.444  -4.032   5.203
  157    H    LEU  25           H        LEU  25  -3.951  -7.221   3.338
  158    HA   LEU  25           HA       LEU  25  -3.063  -8.031   5.794
  159    HB2  LEU  25           HB2      LEU  25  -1.419  -7.694   3.282
  160    HB3  LEU  25           HB3      LEU  25  -0.977  -8.700   4.651
  161    HG   LEU  25           HG       LEU  25  -3.434  -9.124   2.944
  162   HD11  LEU  25          HD11      LEU  25  -2.209 -11.066   2.047
  163   HD12  LEU  25          HD12      LEU  25  -0.765 -10.520   2.899
  164   HD13  LEU  25          HD13      LEU  25  -1.461  -9.525   1.622
  165   HD21  LEU  25          HD21      LEU  25  -3.060 -11.467   4.119
  166   HD22  LEU  25          HD22      LEU  25  -3.995 -10.181   4.884
  167   HD23  LEU  25          HD23      LEU  25  -2.319 -10.451   5.357
  168    HA   PRO  26           HA       PRO  26  -0.811  -5.012   8.137
  169    HB2  PRO  26           HB2      PRO  26   1.750  -6.319   7.925
  170    HB3  PRO  26           HB3      PRO  26   0.640  -6.288   9.294
  171    HG2  PRO  26           HG2      PRO  26   1.005  -8.348   7.213
  172    HG3  PRO  26           HG3      PRO  26   0.359  -8.508   8.855
  173    HD2  PRO  26           HD2      PRO  26  -1.226  -8.680   6.701
  174    HD3  PRO  26           HD3      PRO  26  -1.786  -7.905   8.200
  175    HA   PRO  27           HA       PRO  27   1.262  -1.863   5.887
  176    HB2  PRO  27           HB2      PRO  27   3.592  -2.200   7.718
  177    HB3  PRO  27           HB3      PRO  27   2.740  -0.729   7.223
  178    HG2  PRO  27           HG2      PRO  27   2.294  -1.825   9.596
  179    HG3  PRO  27           HG3      PRO  27   0.977  -1.102   8.657
  180    HD2  PRO  27           HD2      PRO  27   1.589  -3.969   9.163
  181    HD3  PRO  27           HD3      PRO  27   0.024  -3.175   8.890
  182    H    ALA  28           H        ALA  28   2.759  -4.940   6.073
  183    HA   ALA  28           HA       ALA  28   5.167  -4.519   4.748
  184    HB1  ALA  28           HB1      ALA  28   3.331  -6.797   5.120
  185    HB2  ALA  28           HB2      ALA  28   5.076  -6.695   5.355
  186    HB3  ALA  28           HB3      ALA  28   4.415  -6.909   3.733
  187    H    LEU  29           H        LEU  29   1.856  -4.700   3.492
  188    HA   LEU  29           HA       LEU  29   2.951  -4.162   0.820
  189    HB2  LEU  29           HB2      LEU  29   1.170  -6.067   1.505
  190    HB3  LEU  29           HB3      LEU  29   0.083  -4.768   1.040
  191    HG   LEU  29           HG       LEU  29   1.105  -4.636  -1.155
  192   HD11  LEU  29          HD11      LEU  29   3.187  -6.173   0.154
  193   HD12  LEU  29          HD12      LEU  29   3.250  -5.209  -1.320
  194   HD13  LEU  29          HD13      LEU  29   2.700  -6.883  -1.383
  195   HD21  LEU  29          HD21      LEU  29  -0.381  -6.178  -1.727
  196   HD22  LEU  29          HD22      LEU  29  -0.277  -6.924  -0.133
  197   HD23  LEU  29          HD23      LEU  29   0.826  -7.422  -1.415
  198    H    LEU  30           H        LEU  30  -0.275  -3.304   2.177
  199    HA   LEU  30           HA       LEU  30  -0.409  -0.922   0.698
  200    HB2  LEU  30           HB2      LEU  30  -2.164  -2.304   2.476
  201    HB3  LEU  30           HB3      LEU  30  -2.035  -0.643   3.032
  202    HG   LEU  30           HG       LEU  30  -3.027  -1.624   0.367
  203   HD11  LEU  30          HD11      LEU  30  -4.457  -1.326   2.515
  204   HD12  LEU  30          HD12      LEU  30  -5.056  -0.720   0.971
  205   HD13  LEU  30          HD13      LEU  30  -4.335   0.391   2.136
  206   HD21  LEU  30          HD21      LEU  30  -1.926   0.152  -0.506
  207   HD22  LEU  30          HD22      LEU  30  -1.786   0.969   1.052
  208   HD23  LEU  30          HD23      LEU  30  -3.302   1.036   0.152
  209    H    GLY  31           H        GLY  31   0.313  -1.274   4.195
  210    HA2  GLY  31           HA2      GLY  31   0.497   1.470   4.727
  211    HA3  GLY  31           HA3      GLY  31   1.273   0.210   5.666
  212    H    GLU  32           H        GLU  32   3.182  -0.772   4.012
  213    HA   GLU  32           HA       GLU  32   5.170   1.241   4.133
  214    HB2  GLU  32           HB2      GLU  32   5.659  -1.095   4.521
  215    HB3  GLU  32           HB3      GLU  32   5.210  -1.491   2.864
  216    HG2  GLU  32           HG2      GLU  32   7.570  -1.468   2.948
  217    HG3  GLU  32           HG3      GLU  32   7.081  -0.006   2.098
  218    H    LEU  33           H        LEU  33   3.449  -0.229   1.372
  219    HA   LEU  33           HA       LEU  33   4.981   1.174  -0.558
  220    HB2  LEU  33           HB2      LEU  33   2.283  -0.165  -0.796
  221    HB3  LEU  33           HB3      LEU  33   3.143   0.562  -2.148
  222    HG   LEU  33           HG       LEU  33   4.216  -1.705  -0.465
  223   HD11  LEU  33          HD11      LEU  33   3.737  -3.120  -2.396
  224   HD12  LEU  33          HD12      LEU  33   2.973  -1.755  -3.213
  225   HD13  LEU  33          HD13      LEU  33   2.264  -2.410  -1.738
  226   HD21  LEU  33          HD21      LEU  33   6.150  -1.442  -1.524
  227   HD22  LEU  33          HD22      LEU  33   5.539   0.092  -2.143
  228   HD23  LEU  33          HD23      LEU  33   5.348  -1.381  -3.093
  229    H    CYS  34           H        CYS  34   1.900   1.940   1.049
  230    HA   CYS  34           HA       CYS  34   1.404   4.209  -0.608
  231    HB2  CYS  34           HB2      CYS  34  -0.399   4.744   0.843
  232    HB3  CYS  34           HB3      CYS  34  -0.344   2.987   0.748
  233    HG   CYS  34           HG       CYS  34   1.302   3.078   3.259
  234    H    ALA  35           H        ALA  35   3.285   3.694   2.280
  235    HA   ALA  35           HA       ALA  35   3.517   6.526   2.846
  236    HB1  ALA  35           HB1      ALA  35   3.837   5.720   4.884
  237    HB2  ALA  35           HB2      ALA  35   5.425   5.158   4.361
  238    HB3  ALA  35           HB3      ALA  35   4.031   4.081   4.264
  239    H    VAL  36           H        VAL  36   5.866   3.955   2.023
  240    HA   VAL  36           HA       VAL  36   8.026   5.735   1.678
  241    HB   VAL  36           HB       VAL  36   7.640   2.873   0.805
  242   HG11  VAL  36          HG11      VAL  36   9.280   3.300  -0.706
  243   HG12  VAL  36          HG12      VAL  36  10.321   3.222   0.718
  244   HG13  VAL  36          HG13      VAL  36   9.783   4.785   0.102
  245   HG21  VAL  36          HG21      VAL  36   8.944   2.338   2.669
  246   HG22  VAL  36          HG22      VAL  36   7.868   3.611   3.244
  247   HG23  VAL  36          HG23      VAL  36   9.541   3.990   2.840
  248    H    LEU  37           H        LEU  37   5.849   4.277  -0.761
  249    HA   LEU  37           HA       LEU  37   7.243   5.464  -2.948
  250    HB2  LEU  37           HB2      LEU  37   4.444   4.367  -2.784
  251    HB3  LEU  37           HB3      LEU  37   5.200   4.913  -4.266
  252    HG   LEU  37           HG       LEU  37   6.229   2.638  -2.573
  253   HD11  LEU  37          HD11      LEU  37   4.853   2.390  -5.218
  254   HD12  LEU  37          HD12      LEU  37   3.950   2.367  -3.704
  255   HD13  LEU  37          HD13      LEU  37   5.183   1.146  -4.014
  256   HD21  LEU  37          HD21      LEU  37   7.042   2.556  -5.293
  257   HD22  LEU  37          HD22      LEU  37   8.043   2.746  -3.854
  258   HD23  LEU  37          HD23      LEU  37   7.393   4.168  -4.669
  259    H    ASP  38           H        ASP  38   4.877   6.613  -0.729
  260    HA   ASP  38           HA       ASP  38   3.678   8.637  -2.248
  261    HB2  ASP  38           HB2      ASP  38   2.966   7.827   0.049
  262    HB3  ASP  38           HB3      ASP  38   4.280   8.794   0.713
  263    H    SER  39           H        SER  39   6.703   8.542  -0.468
  264    HA   SER  39           HA       SER  39   7.256  11.351  -0.970
  265    HB2  SER  39           HB2      SER  39   8.930   9.209   0.367
  266    HB3  SER  39           HB3      SER  39   9.339  10.923   0.294
  267    HG   SER  39           HG       SER  39   6.909  10.851   1.233
  268    H    CYS  40           H        CYS  40   7.181   8.961  -2.991
  269    HA   CYS  40           HA       CYS  40   9.745   8.667  -4.088
  270    HB2  CYS  40           HB2      CYS  40   7.951   7.131  -4.628
  271    HB3  CYS  40           HB3      CYS  40   7.043   8.420  -5.416
  272    HG   CYS  40           HG       CYS  40   8.130   6.684  -7.338
  273    H    ASP  41           H        ASP  41  10.781   9.604  -5.756
  274    HA   ASP  41           HA       ASP  41   9.700  12.099  -6.858
  275    HB2  ASP  41           HB2      ASP  41  11.404  12.403  -4.922
  276    HB3  ASP  41           HB3      ASP  41  12.604  11.855  -6.088
  277    H    GLY  42           H        GLY  42   9.723   9.519  -7.973
  278    HA2  GLY  42           HA2      GLY  42   9.984   8.912 -10.239
  279    HA3  GLY  42           HA3      GLY  42  11.337  10.026 -10.359
  280    H    ALA  43           H        ALA  43  12.200   8.664  -7.660
  281    HA   ALA  43           HA       ALA  43  14.148   6.970  -8.787
  282    HB1  ALA  43           HB1      ALA  43  14.752   6.408  -6.512
  283    HB2  ALA  43           HB2      ALA  43  13.227   7.066  -5.918
  284    HB3  ALA  43           HB3      ALA  43  14.428   8.137  -6.640
  285    H    LEU  44           H        LEU  44  11.096   6.232  -7.136
  286    HA   LEU  44           HA       LEU  44  11.418   3.413  -7.936
  287    HB2  LEU  44           HB2      LEU  44   9.691   4.623  -5.755
  288    HB3  LEU  44           HB3      LEU  44   9.686   2.931  -6.208
  289    HG   LEU  44           HG       LEU  44  12.152   4.346  -5.186
  290   HD11  LEU  44          HD11      LEU  44  10.207   4.246  -3.557
  291   HD12  LEU  44          HD12      LEU  44  11.721   3.509  -3.035
  292   HD13  LEU  44          HD13      LEU  44  10.396   2.494  -3.604
  293   HD21  LEU  44          HD21      LEU  44  12.794   1.939  -4.710
  294   HD22  LEU  44          HD22      LEU  44  12.776   2.427  -6.405
  295   HD23  LEU  44          HD23      LEU  44  11.444   1.478  -5.748
  296    H    GLY  45           H        GLY  45   9.515   6.256  -8.252
  297    HA2  GLY  45           HA2      GLY  45   7.878   6.777  -9.791
  298    HA3  GLY  45           HA3      GLY  45   7.994   5.136 -10.410
  299    H    TRP  46           H        TRP  46   6.094   7.308  -8.602
  300    HA   TRP  46           HA       TRP  46   4.730   5.680  -6.822
  301    HB2  TRP  46           HB2      TRP  46   2.671   7.171  -7.464
  302    HB3  TRP  46           HB3      TRP  46   4.070   7.883  -6.655
  303    HD1  TRP  46           HD1      TRP  46   2.282   7.823 -10.051
  304    HE1  TRP  46           HE1      TRP  46   3.093   9.836 -11.436
  305    HE3  TRP  46           HE3      TRP  46   6.018   9.474  -6.973
  306    HZ2  TRP  46           HZ2      TRP  46   5.056  11.853 -11.248
  307    HZ3  TRP  46           HZ3      TRP  46   7.310  11.455  -7.646
  308    HH2  TRP  46           HH2      TRP  46   6.840  12.620  -9.740
  309    H    ARG  47           H        ARG  47   3.945   6.199 -10.266
  310    HA   ARG  47           HA       ARG  47   2.003   4.058 -10.239
  311    HB2  ARG  47           HB2      ARG  47   1.683   4.523 -12.611
  312    HB3  ARG  47           HB3      ARG  47   1.575   5.997 -11.672
  313    HG2  ARG  47           HG2      ARG  47   3.884   6.552 -12.325
  314    HG3  ARG  47           HG3      ARG  47   3.941   5.079 -13.293
  315    HD2  ARG  47           HD2      ARG  47   2.086   5.909 -14.656
  316    HD3  ARG  47           HD3      ARG  47   2.035   7.383 -13.688
  317    HE   ARG  47           HE       ARG  47   4.626   7.074 -14.694
  318   HH11  ARG  47          HH11      ARG  47   5.337   8.285 -16.488
  319   HH12  ARG  47          HH12      ARG  47   4.172   8.966 -17.578
  320   HH21  ARG  47          HH21      ARG  47   1.402   7.716 -15.841
  321   HH22  ARG  47          HH22      ARG  47   1.932   8.641 -17.207
  322    H    GLY  48           H        GLY  48   5.276   3.984 -10.233
  323    HA2  GLY  48           HA2      GLY  48   5.991   2.407 -12.431
  324    HA3  GLY  48           HA3      GLY  48   6.842   2.444 -10.899
  325    H    LEU  49           H        LEU  49   4.965   1.342  -9.184
  326    HA   LEU  49           HA       LEU  49   5.183  -1.426  -9.887
  327    HB2  LEU  49           HB2      LEU  49   3.742  -0.105  -7.585
  328    HB3  LEU  49           HB3      LEU  49   4.038  -1.825  -7.737
  329    HG   LEU  49           HG       LEU  49   6.162   0.308  -7.428
  330   HD11  LEU  49          HD11      LEU  49   5.431  -1.861  -5.489
  331   HD12  LEU  49          HD12      LEU  49   4.678  -0.268  -5.447
  332   HD13  LEU  49          HD13      LEU  49   6.420  -0.426  -5.220
  333   HD21  LEU  49          HD21      LEU  49   6.363  -2.694  -7.655
  334   HD22  LEU  49          HD22      LEU  49   7.674  -1.643  -7.117
  335   HD23  LEU  49          HD23      LEU  49   7.038  -1.492  -8.755
  336    H    ALA  50           H        ALA  50   2.511   0.865  -9.556
  337    HA   ALA  50           HA       ALA  50   0.405  -0.938 -10.035
  338    HB1  ALA  50           HB1      ALA  50  -0.940   1.072 -10.476
  339    HB2  ALA  50           HB2      ALA  50   0.536   2.036 -10.455
  340    HB3  ALA  50           HB3      ALA  50   0.013   1.191  -8.998
  341    H    GLU  51           H        GLU  51   2.278   1.066 -12.253
  342    HA   GLU  51           HA       GLU  51   0.674   0.840 -14.511
  343    HB2  GLU  51           HB2      GLU  51   2.503   2.452 -14.328
  344    HB3  GLU  51           HB3      GLU  51   3.681   1.147 -14.335
  345    HG2  GLU  51           HG2      GLU  51   3.646   2.151 -16.500
  346    HG3  GLU  51           HG3      GLU  51   2.923   0.549 -16.625
  347    H    ARG  52           H        ARG  52   3.371  -1.211 -13.412
  348    HA   ARG  52           HA       ARG  52   3.356  -2.946 -15.639
  349    HB2  ARG  52           HB2      ARG  52   4.383  -3.264 -12.829
  350    HB3  ARG  52           HB3      ARG  52   4.522  -4.548 -14.021
  351    HG2  ARG  52           HG2      ARG  52   5.904  -3.203 -15.418
  352    HG3  ARG  52           HG3      ARG  52   5.612  -1.775 -14.425
  353    HD2  ARG  52           HD2      ARG  52   6.819  -2.719 -12.589
  354    HD3  ARG  52           HD3      ARG  52   6.947  -4.275 -13.409
  355    HE   ARG  52           HE       ARG  52   8.728  -3.470 -14.598
  356   HH11  ARG  52          HH11      ARG  52  10.349  -1.961 -15.122
  357   HH12  ARG  52          HH12      ARG  52  10.154  -0.302 -14.669
  358   HH21  ARG  52          HH21      ARG  52   7.038  -0.788 -13.148
  359   HH22  ARG  52          HH22      ARG  52   8.267   0.366 -13.547
  360    H    LEU  53           H        LEU  53   1.669  -3.083 -12.520
  361    HA   LEU  53           HA       LEU  53   0.597  -5.686 -12.977
  362    HB2  LEU  53           HB2      LEU  53   0.856  -4.759 -10.721
  363    HB3  LEU  53           HB3      LEU  53  -0.346  -3.530 -11.083
  364    HG   LEU  53           HG       LEU  53  -2.066  -5.278 -11.322
  365   HD11  LEU  53          HD11      LEU  53   0.263  -7.085 -10.764
  366   HD12  LEU  53          HD12      LEU  53  -0.944  -7.191 -12.046
  367   HD13  LEU  53          HD13      LEU  53  -1.389  -7.572 -10.381
  368   HD21  LEU  53          HD21      LEU  53  -0.757  -4.471  -8.934
  369   HD22  LEU  53          HD22      LEU  53  -1.251  -6.153  -8.748
  370   HD23  LEU  53          HD23      LEU  53  -2.446  -4.923  -9.165
  371    H    SER  54           H        SER  54  -0.729  -2.405 -13.398
  372    HA   SER  54           HA       SER  54  -2.643  -3.515 -15.311
  373    HB2  SER  54           HB2      SER  54  -3.456  -1.776 -12.968
  374    HB3  SER  54           HB3      SER  54  -4.511  -2.213 -14.314
  375    HG   SER  54           HG       SER  54  -3.379  -4.423 -13.297
  376    H    SER  55           H        SER  55  -3.115  -2.146 -17.008
  377    HA   SER  55           HA       SER  55  -1.951   0.559 -16.855
  378    HB2  SER  55           HB2      SER  55  -1.964  -1.307 -19.244
  379    HB3  SER  55           HB3      SER  55  -1.375   0.355 -19.255
  380    HG   SER  55           HG       SER  55  -0.242  -1.066 -17.245
  381    H    SER  56           H        SER  56  -3.337   2.168 -17.256
  382    HA   SER  56           HA       SER  56  -5.451   1.919 -19.189
  383    HB2  SER  56           HB2      SER  56  -6.547   0.866 -17.270
  384    HB3  SER  56           HB3      SER  56  -6.157   2.258 -16.261
  385    HG   SER  56           HG       SER  56  -8.302   1.920 -17.724
  386    H    TRP  57           H        TRP  57  -6.069   3.896 -19.976
  387    HA   TRP  57           HA       TRP  57  -4.438   6.136 -19.401
  388    HB2  TRP  57           HB2      TRP  57  -6.904   5.754 -21.081
  389    HB3  TRP  57           HB3      TRP  57  -6.184   7.346 -20.867
  390    HD1  TRP  57           HD1      TRP  57  -5.887   4.253 -22.921
  391    HE1  TRP  57           HE1      TRP  57  -3.837   4.415 -24.473
  392    HE3  TRP  57           HE3      TRP  57  -3.617   8.340 -20.848
  393    HZ2  TRP  57           HZ2      TRP  57  -1.562   6.057 -24.776
  394    HZ3  TRP  57           HZ3      TRP  57  -1.508   9.142 -21.826
  395    HH2  TRP  57           HH2      TRP  57  -0.502   8.023 -23.752
  396    H    LEU  58           H        LEU  58  -7.739   5.283 -18.485
  397    HA   LEU  58           HA       LEU  58  -8.375   7.761 -17.265
  398    HB2  LEU  58           HB2      LEU  58  -9.490   4.984 -16.877
  399    HB3  LEU  58           HB3      LEU  58 -10.145   6.402 -16.081
  400    HG   LEU  58           HG       LEU  58  -9.981   6.085 -19.079
  401   HD11  LEU  58          HD11      LEU  58 -12.401   5.671 -18.976
  402   HD12  LEU  58          HD12      LEU  58 -12.305   5.624 -17.215
  403   HD13  LEU  58          HD13      LEU  58 -11.471   4.403 -18.177
  404   HD21  LEU  58          HD21      LEU  58 -11.891   7.888 -18.698
  405   HD22  LEU  58          HD22      LEU  58 -10.190   8.338 -18.817
  406   HD23  LEU  58          HD23      LEU  58 -10.956   8.197 -17.235
  407    H    ASP  59           H        ASP  59  -6.931   4.785 -16.090
  408    HA   ASP  59           HA       ASP  59  -6.994   5.348 -13.337
  409    HB2  ASP  59           HB2      ASP  59  -6.592   3.100 -14.261
  410    HB3  ASP  59           HB3      ASP  59  -5.019   3.631 -14.849
  411    H    VAL  60           H        VAL  60  -4.441   6.008 -15.759
  412    HA   VAL  60           HA       VAL  60  -2.555   6.924 -13.870
  413    HB   VAL  60           HB       VAL  60  -1.391   8.017 -15.758
  414   HG11  VAL  60          HG11      VAL  60  -2.277   5.189 -16.320
  415   HG12  VAL  60          HG12      VAL  60  -1.011   5.657 -15.183
  416   HG13  VAL  60          HG13      VAL  60  -0.803   5.961 -16.907
  417   HG21  VAL  60          HG21      VAL  60  -2.564   7.061 -18.026
  418   HG22  VAL  60          HG22      VAL  60  -2.686   8.721 -17.442
  419   HG23  VAL  60          HG23      VAL  60  -3.963   7.561 -17.075
  420    H    ASP  61           H        ASP  61  -5.204   8.555 -15.454
  421    HA   ASP  61           HA       ASP  61  -4.404  11.210 -14.950
  422    HB2  ASP  61           HB2      ASP  61  -7.104   9.935 -15.326
  423    HB3  ASP  61           HB3      ASP  61  -6.924  11.665 -15.058
  424    H    HIS  62           H        HIS  62  -6.251   8.891 -13.031
  425    HA   HIS  62           HA       HIS  62  -6.704  10.702 -10.870
  426    HB2  HIS  62           HB2      HIS  62  -8.061   8.576 -11.584
  427    HB3  HIS  62           HB3      HIS  62  -6.905   7.730 -10.559
  428    HD2  HIS  62           HD2      HIS  62  -7.337   7.936  -7.871
  429    HE1  HIS  62           HE1      HIS  62 -10.602  10.593  -8.031
  430    H    ILE  63           H        ILE  63  -4.147   8.569 -11.778
  431    HA   ILE  63           HA       ILE  63  -3.030   8.017  -9.274
  432    HB   ILE  63           HB       ILE  63  -1.733   8.250 -11.985
  433   HG12  ILE  63          HG12      ILE  63  -2.224   5.843 -10.220
  434   HG13  ILE  63          HG13      ILE  63  -3.317   6.363 -11.502
  435   HG21  ILE  63          HG21      ILE  63   0.289   8.298 -11.075
  436   HG22  ILE  63          HG22      ILE  63  -0.062   6.785 -10.237
  437   HG23  ILE  63          HG23      ILE  63  -0.416   8.329  -9.458
  438   HD11  ILE  63          HD11      ILE  63  -0.843   6.194 -12.739
  439   HD12  ILE  63          HD12      ILE  63  -2.169   5.035 -12.852
  440   HD13  ILE  63          HD13      ILE  63  -0.894   4.803 -11.656
  441    H    GLU  64           H        GLU  64  -2.553  10.778 -11.438
  442    HA   GLU  64           HA       GLU  64  -0.586  12.030  -9.797
  443    HB2  GLU  64           HB2      GLU  64  -2.364  13.122 -11.985
  444    HB3  GLU  64           HB3      GLU  64  -1.088  14.046 -11.207
  445    HG2  GLU  64           HG2      GLU  64  -0.719  11.516 -12.799
  446    HG3  GLU  64           HG3      GLU  64  -0.356  13.151 -13.345
  447    H    LYS  65           H        LYS  65  -4.017  11.850  -9.639
  448    HA   LYS  65           HA       LYS  65  -4.505  14.330  -8.333
  449    HB2  LYS  65           HB2      LYS  65  -6.138  11.813  -8.577
  450    HB3  LYS  65           HB3      LYS  65  -6.727  13.276  -7.801
  451    HG2  LYS  65           HG2      LYS  65  -6.447  14.510  -9.886
  452    HG3  LYS  65           HG3      LYS  65  -5.830  13.055 -10.669
  453    HD2  LYS  65           HD2      LYS  65  -7.971  11.936 -10.271
  454    HD3  LYS  65           HD3      LYS  65  -8.582  13.382  -9.483
  455    HE2  LYS  65           HE2      LYS  65  -8.308  14.637 -11.563
  456    HE3  LYS  65           HE3      LYS  65  -7.685  13.190 -12.354
  457    HZ1  LYS  65           HZ1      LYS  65  -9.953  12.210 -11.528
  458    HZ2  LYS  65           HZ2      LYS  65  -9.865  13.100 -12.965
  459    HZ3  LYS  65           HZ3      LYS  65 -10.428  13.835 -11.550
  460    H    GLU  66           H        GLU  66  -4.189  10.992  -6.983
  461    HA   GLU  66           HA       GLU  66  -4.559  12.128  -4.327
  462    HB2  GLU  66           HB2      GLU  66  -4.118   9.204  -4.973
  463    HB3  GLU  66           HB3      GLU  66  -4.619   9.893  -3.444
  464    HG2  GLU  66           HG2      GLU  66  -6.219  10.015  -5.986
  465    HG3  GLU  66           HG3      GLU  66  -6.496   8.908  -4.646
  466    H    VAL  67           H        VAL  67  -1.846  11.807  -6.229
  467    HA   VAL  67           HA       VAL  67   0.043  10.665  -4.527
  468    HB   VAL  67           HB       VAL  67   1.757  12.122  -5.620
  469   HG11  VAL  67          HG11      VAL  67   1.534  11.108  -7.820
  470   HG12  VAL  67          HG12      VAL  67  -0.157  10.727  -7.489
  471   HG13  VAL  67          HG13      VAL  67   1.123   9.956  -6.551
  472   HG21  VAL  67          HG21      VAL  67   1.123  13.567  -7.445
  473   HG22  VAL  67          HG22      VAL  67   0.311  14.089  -5.970
  474   HG23  VAL  67          HG23      VAL  67  -0.582  13.190  -7.198
  475    H    ASP  68           H        ASP  68  -1.379  13.870  -4.394
  476    HA   ASP  68           HA       ASP  68   0.452  14.713  -2.294
  477    HB2  ASP  68           HB2      ASP  68  -1.885  16.080  -3.640
  478    HB3  ASP  68           HB3      ASP  68  -1.020  16.787  -2.277
  479    H    GLN  69           H        GLN  69  -2.240  12.821  -2.465
  480    HA   GLN  69           HA       GLN  69  -3.250  13.623   0.180
  481    HB2  GLN  69           HB2      GLN  69  -4.578  11.932  -1.944
  482    HB3  GLN  69           HB3      GLN  69  -5.285  12.371  -0.398
  483    HG2  GLN  69           HG2      GLN  69  -4.522  14.280  -2.596
  484    HG3  GLN  69           HG3      GLN  69  -6.156  13.745  -2.207
  485   HE21  GLN  69          HE21      GLN  69  -6.581  14.034   0.290
  486   HE22  GLN  69          HE22      GLN  69  -6.221  15.615   0.884
  487    H    GLY  70           H        GLY  70  -0.891  11.781  -0.613
  488    HA2  GLY  70           HA2      GLY  70  -0.054  10.173   0.970
  489    HA3  GLY  70           HA3      GLY  70  -1.701   9.638   1.233
  490    H    LYS  71           H        LYS  71  -0.674  10.117  -2.037
  491    HA   LYS  71           HA       LYS  71   0.357   8.714  -3.580
  492    HB2  LYS  71           HB2      LYS  71   1.446   7.245  -2.056
  493    HB3  LYS  71           HB3      LYS  71  -0.083   6.558  -1.526
  494    HG2  LYS  71           HG2      LYS  71   1.077   4.976  -2.922
  495    HG3  LYS  71           HG3      LYS  71  -0.380   5.537  -3.748
  496    HD2  LYS  71           HD2      LYS  71   1.578   5.369  -5.258
  497    HD3  LYS  71           HD3      LYS  71   0.940   7.008  -5.150
  498    HE2  LYS  71           HE2      LYS  71   2.975   6.490  -3.168
  499    HE3  LYS  71           HE3      LYS  71   3.563   6.221  -4.801
  500    HZ1  LYS  71           HZ1      LYS  71   2.384   8.709  -3.702
  501    HZ2  LYS  71           HZ2      LYS  71   2.656   8.466  -5.354
  502    HZ3  LYS  71           HZ3      LYS  71   3.961   8.475  -4.277
  503    H    SER  72           H        SER  72  -0.498   7.784  -5.333
  504    HA   SER  72           HA       SER  72  -3.264   6.799  -5.221
  505    HB2  SER  72           HB2      SER  72  -2.786   9.229  -6.155
  506    HB3  SER  72           HB3      SER  72  -2.343   8.334  -7.599
  507    HG   SER  72           HG       SER  72  -4.497   8.700  -7.803
  508    H    GLY  73           H        GLY  73  -0.104   6.785  -6.769
  509    HA2  GLY  73           HA2      GLY  73  -0.541   5.143  -8.938
  510    HA3  GLY  73           HA3      GLY  73   0.946   5.147  -7.992
  511    H    THR  74           H        THR  74   0.737   3.874  -5.867
  512    HA   THR  74           HA       THR  74  -0.257   1.252  -6.570
  513    HB   THR  74           HB       THR  74   1.279   2.105  -4.107
  514    HG1  THR  74           HG1      THR  74   2.180   2.210  -6.460
  515   HG21  THR  74          HG21      THR  74   1.318  -0.054  -3.457
  516   HG22  THR  74          HG22      THR  74   1.515  -0.642  -5.107
  517   HG23  THR  74          HG23      THR  74  -0.089  -0.232  -4.505
  518    H    ARG  75           H        ARG  75  -0.942   3.808  -4.246
  519    HA   ARG  75           HA       ARG  75  -2.576   2.351  -2.489
  520    HB2  ARG  75           HB2      ARG  75  -1.663   4.635  -2.030
  521    HB3  ARG  75           HB3      ARG  75  -2.828   5.284  -3.171
  522    HG2  ARG  75           HG2      ARG  75  -4.656   4.489  -1.811
  523    HG3  ARG  75           HG3      ARG  75  -3.529   3.762  -0.674
  524    HD2  ARG  75           HD2      ARG  75  -2.627   5.980  -0.165
  525    HD3  ARG  75           HD3      ARG  75  -3.769   6.699  -1.302
  526    HE   ARG  75           HE       ARG  75  -5.200   5.181   0.570
  527   HH11  ARG  75          HH11      ARG  75  -6.302   6.198   2.290
  528   HH12  ARG  75          HH12      ARG  75  -5.831   7.790   2.779
  529   HH21  ARG  75          HH21      ARG  75  -3.282   8.073   0.395
  530   HH22  ARG  75          HH22      ARG  75  -4.112   8.868   1.692
  531    H    GLU  76           H        GLU  76  -3.483   4.311  -5.345
  532    HA   GLU  76           HA       GLU  76  -6.259   3.953  -5.091
  533    HB2  GLU  76           HB2      GLU  76  -5.307   5.664  -6.537
  534    HB3  GLU  76           HB3      GLU  76  -4.596   4.434  -7.576
  535    HG2  GLU  76           HG2      GLU  76  -6.915   3.649  -8.086
  536    HG3  GLU  76           HG3      GLU  76  -7.519   5.020  -7.159
  537    H    LEU  77           H        LEU  77  -3.832   2.076  -6.846
  538    HA   LEU  77           HA       LEU  77  -5.598   0.302  -8.118
  539    HB2  LEU  77           HB2      LEU  77  -3.262   0.579  -8.777
  540    HB3  LEU  77           HB3      LEU  77  -2.736  -0.103  -7.252
  541    HG   LEU  77           HG       LEU  77  -3.730  -2.270  -7.883
  542   HD11  LEU  77          HD11      LEU  77  -4.234  -2.419 -10.439
  543   HD12  LEU  77          HD12      LEU  77  -4.586  -0.698 -10.272
  544   HD13  LEU  77          HD13      LEU  77  -5.487  -1.880  -9.320
  545   HD21  LEU  77          HD21      LEU  77  -1.774  -1.042  -9.813
  546   HD22  LEU  77          HD22      LEU  77  -2.135  -2.766  -9.742
  547   HD23  LEU  77          HD23      LEU  77  -1.413  -1.957  -8.351
  548    H    LEU  78           H        LEU  78  -3.887   0.046  -5.005
  549    HA   LEU  78           HA       LEU  78  -4.919  -2.532  -4.390
  550    HB2  LEU  78           HB2      LEU  78  -3.723  -0.410  -2.590
  551    HB3  LEU  78           HB3      LEU  78  -4.089  -2.052  -2.079
  552    HG   LEU  78           HG       LEU  78  -2.097  -1.271  -4.218
  553   HD11  LEU  78          HD11      LEU  78  -1.837  -2.012  -1.335
  554   HD12  LEU  78          HD12      LEU  78  -1.053  -0.716  -2.238
  555   HD13  LEU  78          HD13      LEU  78  -0.544  -2.388  -2.474
  556   HD21  LEU  78          HD21      LEU  78  -1.627  -3.886  -3.459
  557   HD22  LEU  78          HD22      LEU  78  -2.389  -3.355  -4.957
  558   HD23  LEU  78          HD23      LEU  78  -3.384  -3.796  -3.570
  559    H    TRP  79           H        TRP  79  -5.984   0.744  -3.634
  560    HA   TRP  79           HA       TRP  79  -8.114  -0.090  -1.898
  561    HB2  TRP  79           HB2      TRP  79  -7.241   2.527  -3.049
  562    HB3  TRP  79           HB3      TRP  79  -8.840   2.392  -2.325
  563    HD1  TRP  79           HD1      TRP  79  -5.131   1.857  -1.332
  564    HE1  TRP  79           HE1      TRP  79  -4.910   2.353   1.186
  565    HE3  TRP  79           HE3      TRP  79 -10.054   2.672  -0.229
  566    HZ2  TRP  79           HZ2      TRP  79  -6.599   3.002   3.351
  567    HZ3  TRP  79           HZ3      TRP  79 -10.668   3.228   2.088
  568    HH2  TRP  79           HH2      TRP  79  -8.975   3.387   3.840
  569    H    SER  80           H        SER  80  -7.848  -0.257  -5.213
  570    HA   SER  80           HA       SER  80 -10.294   0.716  -6.150
  571    HB2  SER  80           HB2      SER  80  -8.565  -1.535  -7.176
  572    HB3  SER  80           HB3      SER  80  -9.973  -0.920  -8.040
  573    HG   SER  80           HG       SER  80  -7.933   0.832  -7.181
  574    H    TRP  81           H        TRP  81  -9.550  -2.485  -4.768
  575    HA   TRP  81           HA       TRP  81 -12.272  -3.367  -5.277
  576    HB2  TRP  81           HB2      TRP  81  -9.898  -4.697  -3.970
  577    HB3  TRP  81           HB3      TRP  81 -11.493  -5.443  -4.034
  578    HD1  TRP  81           HD1      TRP  81  -8.409  -4.828  -6.109
  579    HE1  TRP  81           HE1      TRP  81  -8.686  -5.949  -8.409
  580    HE3  TRP  81           HE3      TRP  81 -13.374  -6.025  -5.841
  581    HZ2  TRP  81           HZ2      TRP  81 -10.736  -7.176  -9.912
  582    HZ3  TRP  81           HZ3      TRP  81 -14.416  -7.171  -7.752
  583    HH2  TRP  81           HH2      TRP  81 -13.122  -7.733  -9.745
  584    H    ALA  82           H        ALA  82 -10.643  -4.060  -2.239
  585    HA   ALA  82           HA       ALA  82 -12.868  -2.743  -0.825
  586    HB1  ALA  82           HB1      ALA  82 -11.271  -5.195  -0.267
  587    HB2  ALA  82           HB2      ALA  82 -12.998  -4.904  -0.069
  588    HB3  ALA  82           HB3      ALA  82 -11.854  -4.258   1.108
  589    H    GLN  83           H        GLN  83  -9.818  -3.738   0.595
  590    HA   GLN  83           HA       GLN  83  -9.145  -0.916   1.050
  591    HB2  GLN  83           HB2      GLN  83  -8.390  -3.388   2.623
  592    HB3  GLN  83           HB3      GLN  83  -7.833  -1.757   2.992
  593    HG2  GLN  83           HG2      GLN  83 -10.699  -2.683   3.027
  594    HG3  GLN  83           HG3      GLN  83  -9.669  -2.478   4.444
  595   HE21  GLN  83          HE21      GLN  83 -12.060  -1.077   2.741
  596   HE22  GLN  83          HE22      GLN  83 -11.781   0.580   3.133
  597    H    LYS  84           H        LYS  84  -7.684  -4.131   0.591
  598    HA   LYS  84           HA       LYS  84  -5.767  -2.911  -1.262
  599    HB2  LYS  84           HB2      LYS  84  -4.450  -3.228   0.694
  600    HB3  LYS  84           HB3      LYS  84  -5.156  -4.806   1.000
  601    HG2  LYS  84           HG2      LYS  84  -3.957  -5.800  -0.768
  602    HG3  LYS  84           HG3      LYS  84  -3.474  -4.236  -1.415
  603    HD2  LYS  84           HD2      LYS  84  -1.609  -5.265  -0.270
  604    HD3  LYS  84           HD3      LYS  84  -2.138  -3.835   0.616
  605    HE2  LYS  84           HE2      LYS  84  -1.628  -5.783   2.076
  606    HE3  LYS  84           HE3      LYS  84  -3.282  -5.186   2.232
  607    HZ1  LYS  84           HZ1      LYS  84  -2.665  -7.745   1.893
  608    HZ2  LYS  84           HZ2      LYS  84  -2.871  -7.298   0.277
  609    HZ3  LYS  84           HZ3      LYS  84  -4.135  -7.075   1.383
  610    H    ASN  85           H        ASN  85  -7.275  -5.880  -0.084
  611    HA   ASN  85           HA       ASN  85  -7.831  -7.865  -1.038
  612    HB2  ASN  85           HB2      ASN  85  -9.351  -6.120  -2.177
  613    HB3  ASN  85           HB3      ASN  85  -8.332  -6.366  -3.592
  614   HD21  ASN  85          HD21      ASN  85  -9.709  -7.422  -4.912
  615   HD22  ASN  85          HD22      ASN  85 -10.443  -8.944  -4.543
  616    H    LYS  86           H        LYS  86  -5.075  -7.380  -1.136
  617    HA   LYS  86           HA       LYS  86  -4.362  -8.988  -3.471
  618    HB2  LYS  86           HB2      LYS  86  -3.584  -6.240  -3.047
  619    HB3  LYS  86           HB3      LYS  86  -2.163  -7.275  -3.017
  620    HG2  LYS  86           HG2      LYS  86  -2.312  -6.703  -5.240
  621    HG3  LYS  86           HG3      LYS  86  -3.137  -8.263  -5.205
  622    HD2  LYS  86           HD2      LYS  86  -5.210  -6.601  -4.720
  623    HD3  LYS  86           HD3      LYS  86  -4.199  -5.561  -5.726
  624    HE2  LYS  86           HE2      LYS  86  -5.199  -8.322  -6.423
  625    HE3  LYS  86           HE3      LYS  86  -5.770  -6.797  -7.102
  626    HZ1  LYS  86           HZ1      LYS  86  -4.001  -8.244  -8.341
  627    HZ2  LYS  86           HZ2      LYS  86  -2.918  -7.438  -7.319
  628    HZ3  LYS  86           HZ3      LYS  86  -3.908  -6.555  -8.370
  629    H    THR  87           H        THR  87  -1.980  -9.795  -3.152
  630    HA   THR  87           HA       THR  87  -1.605 -10.323  -0.282
  631    HB   THR  87           HB       THR  87  -0.692 -12.519  -0.814
  632    HG1  THR  87           HG1      THR  87  -1.146 -13.229  -3.101
  633   HG21  THR  87          HG21      THR  87  -3.321 -11.864  -0.770
  634   HG22  THR  87          HG22      THR  87  -2.718 -13.519  -0.863
  635   HG23  THR  87          HG23      THR  87  -3.213 -12.677  -2.331
  636    H    ILE  88           H        ILE  88   0.584 -10.682   0.407
  637    HA   ILE  88           HA       ILE  88   2.379  -8.753  -0.543
  638    HB   ILE  88           HB       ILE  88   2.414 -10.860   1.515
  639   HG12  ILE  88          HG12      ILE  88   3.525  -8.894   2.744
  640   HG13  ILE  88          HG13      ILE  88   3.194  -7.956   1.294
  641   HG21  ILE  88          HG21      ILE  88   4.904 -10.444   1.902
  642   HG22  ILE  88          HG22      ILE  88   4.954  -9.941   0.212
  643   HG23  ILE  88          HG23      ILE  88   4.453 -11.580   0.631
  644   HD11  ILE  88          HD11      ILE  88   0.820  -8.359   1.564
  645   HD12  ILE  88          HD12      ILE  88   1.503  -7.633   3.018
  646   HD13  ILE  88          HD13      ILE  88   1.137  -9.357   2.983
  647    H    GLY  89           H        GLY  89   2.164 -12.226  -1.186
  648    HA2  GLY  89           HA2      GLY  89   4.599 -12.511  -2.572
  649    HA3  GLY  89           HA3      GLY  89   3.190 -13.546  -2.764
  650    H    ASP  90           H        ASP  90   1.382 -11.575  -3.707
  651    HA   ASP  90           HA       ASP  90   1.933 -11.636  -6.470
  652    HB2  ASP  90           HB2      ASP  90  -0.349 -11.564  -5.546
  653    HB3  ASP  90           HB3      ASP  90  -0.067  -9.922  -4.977
  654    H    LEU  91           H        LEU  91   2.106  -8.968  -4.124
  655    HA   LEU  91           HA       LEU  91   2.990  -7.081  -6.107
  656    HB2  LEU  91           HB2      LEU  91   2.082  -6.968  -3.410
  657    HB3  LEU  91           HB3      LEU  91   3.645  -6.179  -3.489
  658    HG   LEU  91           HG       LEU  91   2.025  -4.474  -3.784
  659   HD11  LEU  91          HD11      LEU  91   2.519  -4.804  -6.657
  660   HD12  LEU  91          HD12      LEU  91   3.954  -4.920  -5.639
  661   HD13  LEU  91          HD13      LEU  91   2.939  -3.479  -5.572
  662   HD21  LEU  91          HD21      LEU  91   0.721  -6.383  -5.707
  663   HD22  LEU  91          HD22      LEU  91   0.340  -4.662  -5.681
  664   HD23  LEU  91          HD23      LEU  91   0.045  -5.652  -4.252
  665    H    LEU  92           H        LEU  92   4.532  -9.336  -3.979
  666    HA   LEU  92           HA       LEU  92   7.068  -8.177  -3.729
  667    HB2  LEU  92           HB2      LEU  92   6.330 -10.122  -2.430
  668    HB3  LEU  92           HB3      LEU  92   6.324 -11.101  -3.886
  669    HG   LEU  92           HG       LEU  92   8.772 -10.806  -4.075
  670   HD11  LEU  92          HD11      LEU  92   9.825 -10.008  -1.819
  671   HD12  LEU  92          HD12      LEU  92   8.312  -9.116  -1.663
  672   HD13  LEU  92          HD13      LEU  92   9.361  -8.836  -3.052
  673   HD21  LEU  92          HD21      LEU  92   7.815 -12.756  -2.930
  674   HD22  LEU  92          HD22      LEU  92   7.868 -11.875  -1.404
  675   HD23  LEU  92          HD23      LEU  92   9.367 -12.281  -2.239
  676    H    GLN  93           H        GLN  93   5.719 -10.252  -6.250
  677    HA   GLN  93           HA       GLN  93   8.067 -10.595  -7.771
  678    HB2  GLN  93           HB2      GLN  93   5.145 -10.599  -8.548
  679    HB3  GLN  93           HB3      GLN  93   6.439 -11.046  -9.652
  680    HG2  GLN  93           HG2      GLN  93   7.041 -12.919  -8.306
  681    HG3  GLN  93           HG3      GLN  93   5.955 -12.409  -7.015
  682   HE21  GLN  93          HE21      GLN  93   3.836 -12.928  -7.111
  683   HE22  GLN  93          HE22      GLN  93   3.135 -13.897  -8.359
  684    H    VAL  94           H        VAL  94   5.542  -8.141  -7.809
  685    HA   VAL  94           HA       VAL  94   6.501  -6.672 -10.040
  686    HB   VAL  94           HB       VAL  94   4.738  -5.817  -7.732
  687   HG11  VAL  94          HG11      VAL  94   4.544  -3.760  -8.582
  688   HG12  VAL  94          HG12      VAL  94   4.472  -4.353 -10.242
  689   HG13  VAL  94          HG13      VAL  94   6.034  -4.124  -9.452
  690   HG21  VAL  94          HG21      VAL  94   3.530  -7.447  -8.842
  691   HG22  VAL  94          HG22      VAL  94   4.204  -7.021 -10.416
  692   HG23  VAL  94          HG23      VAL  94   3.003  -5.973  -9.659
  693    H    LEU  95           H        LEU  95   7.016  -6.470  -6.557
  694    HA   LEU  95           HA       LEU  95   8.476  -4.077  -6.442
  695    HB2  LEU  95           HB2      LEU  95   8.567  -6.543  -4.701
  696    HB3  LEU  95           HB3      LEU  95   9.418  -5.059  -4.317
  697    HG   LEU  95           HG       LEU  95   6.423  -5.248  -4.639
  698   HD11  LEU  95          HD11      LEU  95   8.129  -6.020  -2.442
  699   HD12  LEU  95          HD12      LEU  95   6.388  -6.212  -2.639
  700   HD13  LEU  95          HD13      LEU  95   7.040  -4.713  -1.982
  701   HD21  LEU  95          HD21      LEU  95   8.272  -3.078  -3.672
  702   HD22  LEU  95          HD22      LEU  95   6.531  -3.073  -3.393
  703   HD23  LEU  95          HD23      LEU  95   7.159  -3.028  -5.040
  704    H    GLN  96           H        GLN  96   9.467  -7.412  -6.999
  705    HA   GLN  96           HA       GLN  96  12.252  -7.021  -6.960
  706    HB2  GLN  96           HB2      GLN  96  11.128  -9.235  -6.873
  707    HB3  GLN  96           HB3      GLN  96  10.667  -9.044  -8.559
  708    HG2  GLN  96           HG2      GLN  96  12.999  -9.043  -9.223
  709    HG3  GLN  96           HG3      GLN  96  13.496  -9.157  -7.535
  710   HE21  GLN  96          HE21      GLN  96  14.497 -11.016  -9.085
  711   HE22  GLN  96          HE22      GLN  96  13.706 -12.538  -8.880
  712    H    GLU  97           H        GLU  97   9.862  -6.723  -9.531
  713    HA   GLU  97           HA       GLU  97  11.621  -6.403 -11.703
  714    HB2  GLU  97           HB2      GLU  97   8.787  -5.480 -11.237
  715    HB3  GLU  97           HB3      GLU  97   9.624  -5.214 -12.761
  716    HG2  GLU  97           HG2      GLU  97   9.213  -7.927 -11.524
  717    HG3  GLU  97           HG3      GLU  97   8.132  -7.210 -12.714
  718    H    MET  98           H        MET  98  10.232  -4.031  -9.458
  719    HA   MET  98           HA       MET  98  11.579  -1.858 -10.852
  720    HB2  MET  98           HB2      MET  98   9.416  -2.065  -8.899
  721    HB3  MET  98           HB3      MET  98  10.543  -0.760  -8.546
  722    HG2  MET  98           HG2      MET  98   9.075  -1.172 -11.143
  723    HG3  MET  98           HG3      MET  98   8.685   0.019  -9.902
  724    HE1  MET  98           HE1      MET  98   9.886   2.154 -12.800
  725    HE2  MET  98           HE2      MET  98   9.397   2.665 -11.184
  726    HE3  MET  98           HE3      MET  98   8.535   1.357 -11.992
  727    H    GLY  99           H        GLY  99  12.343  -4.034  -8.378
  728    HA2  GLY  99           HA2      GLY  99  14.270  -4.198  -7.114
  729    HA3  GLY  99           HA3      GLY  99  14.859  -2.750  -7.915
  730    H    HIS 100           H        HIS 100  11.903  -3.117  -5.999
  731    HA   HIS 100           HA       HIS 100  12.451  -0.752  -4.495
  732    HB2  HIS 100           HB2      HIS 100  10.171  -1.923  -5.093
  733    HB3  HIS 100           HB3      HIS 100  10.457  -2.791  -3.588
  734    HD2  HIS 100           HD2      HIS 100   8.521   0.105  -4.601
  735    HE1  HIS 100           HE1      HIS 100   9.877   1.166  -0.758
  736    H    ARG 101           H        ARG 101  14.347  -0.979  -3.395
  737    HA   ARG 101           HA       ARG 101  15.156  -3.192  -1.872
  738    HB2  ARG 101           HB2      ARG 101  15.934  -0.288  -1.835
  739    HB3  ARG 101           HB3      ARG 101  16.732  -1.495  -0.831
  740    HG2  ARG 101           HG2      ARG 101  17.489  -2.693  -2.770
  741    HG3  ARG 101           HG3      ARG 101  16.553  -1.641  -3.835
  742    HD2  ARG 101           HD2      ARG 101  17.925   0.260  -3.195
  743    HD3  ARG 101           HD3      ARG 101  18.820  -0.742  -2.056
  744    HE   ARG 101           HE       ARG 101  20.031  -1.607  -3.806
  745   HH11  ARG 101          HH11      ARG 101  20.762  -1.686  -5.961
  746   HH12  ARG 101          HH12      ARG 101  19.816  -0.955  -7.214
  747   HH21  ARG 101          HH21      ARG 101  17.288   0.144  -5.059
  748   HH22  ARG 101          HH22      ARG 101  17.835   0.087  -6.700
  749    H    ARG 102           H        ARG 102  13.468  -0.220  -0.872
  750    HA   ARG 102           HA       ARG 102  13.644  -0.742   1.904
  751    HB2  ARG 102           HB2      ARG 102  13.159   1.490   0.867
  752    HB3  ARG 102           HB3      ARG 102  11.530   0.916   0.537
  753    HG2  ARG 102           HG2      ARG 102  11.229   2.044   2.515
  754    HG3  ARG 102           HG3      ARG 102  11.482   0.389   3.085
  755    HD2  ARG 102           HD2      ARG 102  13.800   2.268   2.799
  756    HD3  ARG 102           HD3      ARG 102  12.758   2.355   4.218
  757    HE   ARG 102           HE       ARG 102  13.490  -0.304   3.912
  758   HH11  ARG 102          HH11      ARG 102  15.201  -1.233   5.105
  759   HH12  ARG 102          HH12      ARG 102  16.431  -0.211   5.768
  760   HH21  ARG 102          HH21      ARG 102  15.035   2.754   4.538
  761   HH22  ARG 102          HH22      ARG 102  16.337   2.061   5.447
  762    H    ALA 103           H        ALA 103  11.212  -1.546  -0.508
  763    HA   ALA 103           HA       ALA 103   9.164  -2.363   1.235
  764    HB1  ALA 103           HB1      ALA 103   9.233  -2.025  -1.381
  765    HB2  ALA 103           HB2      ALA 103   8.044  -3.078  -0.613
  766    HB3  ALA 103           HB3      ALA 103   9.482  -3.773  -1.360
  767    H    ILE 104           H        ILE 104  11.910  -4.205  -0.099
  768    HA   ILE 104           HA       ILE 104  11.002  -6.734   0.750
  769    HB   ILE 104           HB       ILE 104  12.902  -6.258  -0.886
  770   HG12  ILE 104          HG12      ILE 104  14.149  -8.348  -0.168
  771   HG13  ILE 104          HG13      ILE 104  13.137  -8.354   1.274
  772   HG21  ILE 104          HG21      ILE 104  15.168  -6.221   0.040
  773   HG22  ILE 104          HG22      ILE 104  14.497  -6.097   1.666
  774   HG23  ILE 104          HG23      ILE 104  14.246  -4.790   0.506
  775   HD11  ILE 104          HD11      ILE 104  12.585  -9.482  -1.227
  776   HD12  ILE 104          HD12      ILE 104  11.493  -8.107  -1.053
  777   HD13  ILE 104          HD13      ILE 104  11.518  -9.375   0.172
  778    H    HIS 105           H        HIS 105  12.698  -4.185   2.471
  779    HA   HIS 105           HA       HIS 105  13.436  -5.776   4.715
  780    HB2  HIS 105           HB2      HIS 105  13.179  -2.804   4.296
  781    HB3  HIS 105           HB3      HIS 105  13.609  -3.488   5.861
  782    HD2  HIS 105           HD2      HIS 105  15.210  -2.622   2.491
  783    HE1  HIS 105           HE1      HIS 105  18.159  -4.601   4.759
  784    H    LEU 106           H        LEU 106  10.647  -3.708   3.994
  785    HA   LEU 106           HA       LEU 106   9.469  -4.228   6.585
  786    HB2  LEU 106           HB2      LEU 106   9.205  -2.233   4.652
  787    HB3  LEU 106           HB3      LEU 106   7.646  -3.034   4.681
  788    HG   LEU 106           HG       LEU 106   7.475  -1.249   6.218
  789   HD11  LEU 106          HD11      LEU 106   6.592  -2.390   7.916
  790   HD12  LEU 106          HD12      LEU 106   8.128  -3.152   8.329
  791   HD13  LEU 106          HD13      LEU 106   7.123  -3.832   7.047
  792   HD21  LEU 106          HD21      LEU 106   9.083  -0.682   7.873
  793   HD22  LEU 106          HD22      LEU 106   9.953  -0.882   6.354
  794   HD23  LEU 106          HD23      LEU 106  10.009  -2.154   7.573
  795    H    ILE 107           H        ILE 107   9.289  -5.659   3.447
  796    HA   ILE 107           HA       ILE 107   6.720  -6.788   3.575
  797    HB   ILE 107           HB       ILE 107   8.425  -6.694   1.595
  798   HG12  ILE 107          HG12      ILE 107   7.262  -8.838   0.657
  799   HG13  ILE 107          HG13      ILE 107   6.358  -8.775   2.168
  800   HG21  ILE 107          HG21      ILE 107   9.503  -8.860   1.140
  801   HG22  ILE 107          HG22      ILE 107   9.041  -9.407   2.752
  802   HG23  ILE 107          HG23      ILE 107  10.168  -8.062   2.566
  803   HD11  ILE 107          HD11      ILE 107   5.179  -7.676   0.332
  804   HD12  ILE 107          HD12      ILE 107   6.527  -6.555   0.143
  805   HD13  ILE 107          HD13      ILE 107   5.573  -6.545   1.627
  806    H    THR 108           H        THR 108   9.584  -7.557   5.285
  807    HA   THR 108           HA       THR 108   9.068 -10.296   5.851
  808    HB   THR 108           HB       THR 108  10.753 -10.060   7.625
  809    HG1  THR 108           HG1      THR 108  11.167  -7.357   6.936
  810   HG21  THR 108          HG21      THR 108  12.618  -9.121   6.154
  811   HG22  THR 108          HG22      THR 108  11.366  -8.825   4.948
  812   HG23  THR 108          HG23      THR 108  11.689 -10.470   5.498
  813    H    ASN 109           H        ASN 109   7.595  -7.447   6.930
  814    HA   ASN 109           HA       ASN 109   6.941  -8.201   9.599
  815    HB2  ASN 109           HB2      ASN 109   6.872  -5.861   8.819
  816    HB3  ASN 109           HB3      ASN 109   5.539  -6.259   7.744
  817   HD21  ASN 109          HD21      ASN 109   6.494  -6.211  11.142
  818   HD22  ASN 109          HD22      ASN 109   4.910  -5.912  11.762
  819    H    TYR 110           H        TYR 110   5.619  -8.948   6.489
  820    HA   TYR 110           HA       TYR 110   3.011  -9.715   7.239
  821    HB2  TYR 110           HB2      TYR 110   3.530  -9.319   4.928
  822    HB3  TYR 110           HB3      TYR 110   4.793 -10.541   4.942
  823    HD1  TYR 110           HD1      TYR 110   1.106 -10.130   5.311
  824    HD2  TYR 110           HD2      TYR 110   4.321 -12.714   4.265
  825    HE1  TYR 110           HE1      TYR 110  -0.504 -11.802   4.502
  826    HE2  TYR 110           HE2      TYR 110   2.719 -14.391   3.454
  827    HH   TYR 110           HH       TYR 110   0.160 -14.916   4.037
  828    H    GLY 111           H        GLY 111   2.282 -11.438   8.322
  829    HA2  GLY 111           HA2      GLY 111   3.943 -13.866   8.404
  830    HA3  GLY 111           HA3      GLY 111   3.367 -13.159   9.904
  831    H    ALA 112           H        ALA 112   1.229 -12.900   7.244
  832    HA   ALA 112           HA       ALA 112  -0.663 -14.641   8.561
  833    HB1  ALA 112           HB1      ALA 112  -2.282 -13.591   7.373
  834    HB2  ALA 112           HB2      ALA 112  -1.311 -13.519   5.901
  835    HB3  ALA 112           HB3      ALA 112  -1.024 -12.366   7.206
  836    H    VAL 113           H        VAL 113  -1.898 -16.275   7.312
  837    HA   VAL 113           HA       VAL 113  -0.141 -17.703   5.431
  838    HB   VAL 113           HB       VAL 113  -1.096 -19.823   6.274
  839   HG11  VAL 113          HG11      VAL 113   0.910 -19.582   7.297
  840   HG12  VAL 113          HG12      VAL 113  -0.103 -19.428   8.735
  841   HG13  VAL 113          HG13      VAL 113   0.516 -17.984   7.933
  842   HG21  VAL 113          HG21      VAL 113  -2.202 -18.360   8.640
  843   HG22  VAL 113          HG22      VAL 113  -2.577 -19.979   8.047
  844   HG23  VAL 113          HG23      VAL 113  -3.183 -18.563   7.188
  845    H    LEU 114           H        LEU 114  -1.315 -19.240   3.997
  846    HA   LEU 114           HA       LEU 114  -3.399 -17.883   2.622
  847    HB2  LEU 114           HB2      LEU 114  -2.352 -20.695   2.276
  848    HB3  LEU 114           HB3      LEU 114  -3.424 -19.874   1.157
  849    HG   LEU 114           HG       LEU 114  -0.608 -19.002   1.817
  850   HD11  LEU 114          HD11      LEU 114  -1.684 -20.284  -0.691
  851   HD12  LEU 114          HD12      LEU 114  -0.733 -21.115   0.541
  852   HD13  LEU 114          HD13      LEU 114  -0.019 -19.793  -0.383
  853   HD21  LEU 114          HD21      LEU 114  -1.679 -17.047   1.195
  854   HD22  LEU 114          HD22      LEU 114  -2.766 -17.873   0.079
  855   HD23  LEU 114          HD23      LEU 114  -1.070 -17.645  -0.348
  856    H    SER 115           H        SER 115  -5.533 -18.567   2.244
  857    HA   SER 115           HA       SER 115  -7.619 -19.172   2.904
  858    HB2  SER 115           HB2      SER 115  -6.172 -21.671   3.808
  859    HB3  SER 115           HB3      SER 115  -7.917 -21.524   3.602
  860    HG   SER 115           HG       SER 115  -6.307 -22.296   1.785
  861    HA   PRO 116           HA       PRO 116  -6.538 -17.825   7.343
  862    HB2  PRO 116           HB2      PRO 116  -8.520 -15.768   6.474
  863    HB3  PRO 116           HB3      PRO 116  -7.044 -15.572   7.425
  864    HG2  PRO 116           HG2      PRO 116  -7.055 -14.813   4.902
  865    HG3  PRO 116           HG3      PRO 116  -5.662 -15.714   5.538
  866    HD2  PRO 116           HD2      PRO 116  -7.949 -16.705   3.864
  867    HD3  PRO 116           HD3      PRO 116  -6.212 -17.040   3.704
  868    H    SER 117           H        SER 117  -9.608 -17.983   5.573
  869    HA   SER 117           HA       SER 117 -10.842 -19.136   7.983
  870    HB2  SER 117           HB2      SER 117 -12.143 -17.261   5.989
  871    HB3  SER 117           HB3      SER 117 -12.976 -18.063   7.319
  872    HG   SER 117           HG       SER 117 -10.790 -16.797   8.235
  873    H    GLU 118           H        GLU 118 -12.358 -20.794   7.640
  874    HA   GLU 118           HA       GLU 118 -12.413 -21.881   4.904
  875    HB2  GLU 118           HB2      GLU 118 -12.123 -23.381   7.515
  876    HB3  GLU 118           HB3      GLU 118 -12.473 -24.157   5.977
  877    HG2  GLU 118           HG2      GLU 118 -10.359 -23.387   5.075
  878    HG3  GLU 118           HG3      GLU 118 -10.015 -22.521   6.570
  879    H    LYS 119           H        LYS 119 -14.331 -22.863   4.235
  880    HA   LYS 119           HA       LYS 119 -16.691 -21.986   5.686
  881    HB2  LYS 119           HB2      LYS 119 -16.201 -21.903   3.087
  882    HB3  LYS 119           HB3      LYS 119 -16.824 -23.546   3.136
  883    HG2  LYS 119           HG2      LYS 119 -18.638 -22.142   2.573
  884    HG3  LYS 119           HG3      LYS 119 -18.877 -22.625   4.253
  885    HD2  LYS 119           HD2      LYS 119 -18.017 -20.494   5.023
  886    HD3  LYS 119           HD3      LYS 119 -17.647 -20.016   3.364
  887    HE2  LYS 119           HE2      LYS 119 -20.029 -20.114   2.809
  888    HE3  LYS 119           HE3      LYS 119 -20.397 -20.591   4.466
  889    HZ1  LYS 119           HZ1      LYS 119 -19.267 -18.435   5.127
  890    HZ2  LYS 119           HZ2      LYS 119 -20.782 -18.301   4.380
  891    HZ3  LYS 119           HZ3      LYS 119 -19.375 -17.991   3.494
  892    H    SER 120           H        SER 120 -15.823 -23.684   7.363
  893    HA   SER 120           HA       SER 120 -16.780 -26.378   6.745
  894    HB2  SER 120           HB2      SER 120 -15.680 -27.018   8.864
  895    HB3  SER 120           HB3      SER 120 -14.568 -26.204   7.765
  896    HG   SER 120           HG       SER 120 -14.930 -25.562  10.207
  897    H    TYR 121           H        TYR 121 -18.077 -23.601   7.933
  898    HA   TYR 121           HA       TYR 121 -19.754 -24.928   9.933
  899    HB2  TYR 121           HB2      TYR 121 -20.544 -22.598  10.445
  900    HB3  TYR 121           HB3      TYR 121 -18.834 -22.878  10.739
  901    HD1  TYR 121           HD1      TYR 121 -21.284 -21.150   8.620
  902    HD2  TYR 121           HD2      TYR 121 -17.145 -21.759   9.401
  903    HE1  TYR 121           HE1      TYR 121 -20.739 -19.197   7.233
  904    HE2  TYR 121           HE2      TYR 121 -16.590 -19.807   8.012
  905    HH   TYR 121           HH       TYR 121 -18.036 -17.569   7.326
  906    H    GLN 122           H        GLN 122 -19.998 -25.314   7.002
  907    HA   GLN 122           HA       GLN 122 -22.268 -23.985   5.994
  908    HB2  GLN 122           HB2      GLN 122 -21.054 -26.665   5.314
  909    HB3  GLN 122           HB3      GLN 122 -22.397 -25.963   4.422
  910    HG2  GLN 122           HG2      GLN 122 -21.001 -24.037   3.849
  911    HG3  GLN 122           HG3      GLN 122 -19.654 -24.762   4.727
  912   HE21  GLN 122          HE21      GLN 122 -18.220 -25.527   3.361
  913   HE22  GLN 122          HE22      GLN 122 -18.561 -26.391   1.901
  914    H    GLU 123           H        GLU 123 -21.918 -26.976   7.843
  915    HA   GLU 123           HA       GLU 123 -24.840 -27.000   8.200
  916    HB2  GLU 123           HB2      GLU 123 -22.986 -29.360   7.835
  917    HB3  GLU 123           HB3      GLU 123 -24.639 -29.506   8.413
  918    HG2  GLU 123           HG2      GLU 123 -25.492 -28.632   6.335
  919    HG3  GLU 123           HG3      GLU 123 -23.858 -28.329   5.756
  920    H    GLY 124           H        GLY 124 -25.601 -27.497  10.258
  921    HA2  GLY 124           HA2      GLY 124 -24.036 -28.492  12.372
  922    HA3  GLY 124           HA3      GLY 124 -23.999 -26.738  12.430
  Start of MODEL    6
    1    H1   SER   1           HT1      SER   1 -15.925   4.257  24.535
    2    H2   SER   1           HT2      SER   1 -16.211   4.660  26.151
    3    H3   SER   1           HT3      SER   1 -17.353   5.059  24.967
    4    HA   SER   1           HA       SER   1 -16.604   2.334  25.864
    5    HB2  SER   1           HB2      SER   1 -19.409   2.956  26.008
    6    HB3  SER   1           HB3      SER   1 -18.307   2.512  27.315
    7    HG   SER   1           HG       SER   1 -17.798   5.020  26.589
    8    H    GLU   2           H        GLU   2 -17.274   4.134  23.209
    9    HA   GLU   2           HA       GLU   2 -18.533   1.854  21.836
   10    HB2  GLU   2           HB2      GLU   2 -19.049   4.787  21.297
   11    HB3  GLU   2           HB3      GLU   2 -19.701   3.451  20.361
   12    HG2  GLU   2           HG2      GLU   2 -20.252   3.889  23.287
   13    HG3  GLU   2           HG3      GLU   2 -21.297   4.447  21.984
   14    H    PHE   3           H        PHE   3 -17.853   1.466  19.703
   15    HA   PHE   3           HA       PHE   3 -15.307   2.770  19.014
   16    HB2  PHE   3           HB2      PHE   3 -15.112   0.363  19.468
   17    HB3  PHE   3           HB3      PHE   3 -16.333   0.024  18.246
   18    HD1  PHE   3           HD1      PHE   3 -12.943   1.452  18.723
   19    HD2  PHE   3           HD2      PHE   3 -15.726  -0.291  16.014
   20    HE1  PHE   3           HE1      PHE   3 -11.175   1.284  17.020
   21    HE2  PHE   3           HE2      PHE   3 -13.963  -0.463  14.307
   22    HZ   PHE   3           HZ       PHE   3 -11.684   0.325  14.810
   23    H    GLY   4           H        GLY   4 -15.302   4.054  17.282
   24    HA2  GLY   4           HA2      GLY   4 -16.419   3.492  14.801
   25    HA3  GLY   4           HA3      GLY   4 -17.611   4.436  15.682
   26    H    SER   5           H        SER   5 -17.156   5.877  13.779
   27    HA   SER   5           HA       SER   5 -16.334   7.799  12.903
   28    HB2  SER   5           HB2      SER   5 -15.245   8.180  15.700
   29    HB3  SER   5           HB3      SER   5 -15.365   9.441  14.473
   30    HG   SER   5           HG       SER   5 -17.191   8.820  16.194
   31    H    MET   6           H        MET   6 -14.817   5.592  12.300
   32    HA   MET   6           HA       MET   6 -12.034   6.056  12.798
   33    HB2  MET   6           HB2      MET   6 -13.484   4.217  10.892
   34    HB3  MET   6           HB3      MET   6 -11.731   4.278  11.023
   35    HG2  MET   6           HG2      MET   6 -11.971   3.721  13.446
   36    HG3  MET   6           HG3      MET   6 -13.692   3.472  13.156
   37    HE1  MET   6           HE1      MET   6 -14.709   1.309  12.038
   38    HE2  MET   6           HE2      MET   6 -13.796   0.376  10.855
   39    HE3  MET   6           HE3      MET   6 -14.097   2.092  10.582
   40    H    ALA   7           H        ALA   7 -10.480   6.869  11.415
   41    HA   ALA   7           HA       ALA   7 -11.296   7.932   8.829
   42    HB1  ALA   7           HB1      ALA   7  -9.777   9.990  10.067
   43    HB2  ALA   7           HB2      ALA   7 -11.116   9.578  11.139
   44    HB3  ALA   7           HB3      ALA   7 -11.437  10.055   9.471
   45    H    GLY   8           H        GLY   8  -9.461   8.596   7.509
   46    HA2  GLY   8           HA2      GLY   8  -7.256   6.807   7.794
   47    HA3  GLY   8           HA3      GLY   8  -7.440   8.036   6.553
   48    H    ASN   9           H        ASN   9  -5.028   7.328   7.960
   49    HA   ASN   9           HA       ASN   9  -4.253   9.972   8.826
   50    HB2  ASN   9           HB2      ASN   9  -5.151   8.482  10.838
   51    HB3  ASN   9           HB3      ASN   9  -3.528   7.805  10.750
   52   HD21  ASN   9          HD21      ASN   9  -4.549   9.216  12.949
   53   HD22  ASN   9          HD22      ASN   9  -3.635  10.670  13.127
   54    H    CYS  10           H        CYS  10  -1.853  10.007   9.334
   55    HA   CYS  10           HA       CYS  10  -0.408   8.921   7.178
   56    HB2  CYS  10           HB2      CYS  10   0.275  10.970   8.340
   57    HB3  CYS  10           HB3      CYS  10   0.625  10.042   9.794
   58    HG   CYS  10           HG       CYS  10   2.919   8.984   9.024
   59    H    GLY  11           H        GLY  11  -0.510   7.977  10.602
   60    HA2  GLY  11           HA2      GLY  11  -0.273   5.832  11.485
   61    HA3  GLY  11           HA3      GLY  11   0.156   5.251   9.883
   62    H    ALA  12           H        ALA  12   1.714   4.063  11.393
   63    HA   ALA  12           HA       ALA  12   4.189   5.645  11.561
   64    HB1  ALA  12           HB1      ALA  12   3.177   5.208  13.815
   65    HB2  ALA  12           HB2      ALA  12   4.813   4.582  13.606
   66    HB3  ALA  12           HB3      ALA  12   3.433   3.486  13.526
   67    H    ARG  13           H        ARG  13   6.020   4.675  10.820
   68    HA   ARG  13           HA       ARG  13   5.829   1.881   9.942
   69    HB2  ARG  13           HB2      ARG  13   6.813   4.238   8.331
   70    HB3  ARG  13           HB3      ARG  13   7.130   2.565   7.887
   71    HG2  ARG  13           HG2      ARG  13   4.816   2.127   7.562
   72    HG3  ARG  13           HG3      ARG  13   4.362   3.677   8.274
   73    HD2  ARG  13           HD2      ARG  13   6.011   3.405   5.768
   74    HD3  ARG  13           HD3      ARG  13   4.256   3.574   5.768
   75    HE   ARG  13           HE       ARG  13   6.202   5.637   6.276
   76   HH11  ARG  13          HH11      ARG  13   5.417   7.763   6.544
   77   HH12  ARG  13          HH12      ARG  13   3.728   8.023   6.831
   78   HH21  ARG  13          HH21      ARG  13   2.896   4.626   6.736
   79   HH22  ARG  13          HH22      ARG  13   2.289   6.237   6.948
   80    H    GLY  14           H        GLY  14   7.767   0.715   9.931
   81    HA2  GLY  14           HA2      GLY  14  10.340   1.421  10.169
   82    HA3  GLY  14           HA3      GLY  14   9.744   1.728  11.794
   83    H    ALA  15           H        ALA  15  10.931   0.115  12.792
   84    HA   ALA  15           HA       ALA  15  11.154  -2.541  11.904
   85    HB1  ALA  15           HB1      ALA  15  11.297  -1.499  14.733
   86    HB2  ALA  15           HB2      ALA  15  12.640  -1.573  13.590
   87    HB3  ALA  15           HB3      ALA  15  11.890  -3.061  14.172
   88    H    LEU  16           H        LEU  16   8.791  -0.965  13.996
   89    HA   LEU  16           HA       LEU  16   7.312  -3.471  14.282
   90    HB2  LEU  16           HB2      LEU  16   7.423  -0.915  15.748
   91    HB3  LEU  16           HB3      LEU  16   5.817  -1.596  15.589
   92    HG   LEU  16           HG       LEU  16   6.763  -2.297  17.688
   93   HD11  LEU  16          HD11      LEU  16   5.543  -3.946  16.008
   94   HD12  LEU  16          HD12      LEU  16   6.146  -4.481  17.577
   95   HD13  LEU  16          HD13      LEU  16   7.087  -4.791  16.118
   96   HD21  LEU  16          HD21      LEU  16   8.810  -3.935  17.444
   97   HD22  LEU  16          HD22      LEU  16   9.045  -2.193  17.593
   98   HD23  LEU  16          HD23      LEU  16   9.126  -2.961  16.007
   99    H    SER  17           H        SER  17   5.451  -3.882  13.212
  100    HA   SER  17           HA       SER  17   4.674  -2.041  11.111
  101    HB2  SER  17           HB2      SER  17   3.058  -3.961  10.581
  102    HB3  SER  17           HB3      SER  17   4.784  -4.304  10.433
  103    HG   SER  17           HG       SER  17   3.254  -4.863  12.758
  104    H    ALA  18           H        ALA  18   3.354  -0.406  11.652
  105    HA   ALA  18           HA       ALA  18   1.290  -0.780  13.675
  106    HB1  ALA  18           HB1      ALA  18   2.324   1.277  13.968
  107    HB2  ALA  18           HB2      ALA  18   0.853   1.702  13.092
  108    HB3  ALA  18           HB3      ALA  18   2.393   1.604  12.235
  109    H    HIS  19           H        HIS  19   1.633  -1.138  10.393
  110    HA   HIS  19           HA       HIS  19  -1.203  -0.647   9.826
  111    HB2  HIS  19           HB2      HIS  19   1.155  -0.890   7.954
  112    HB3  HIS  19           HB3      HIS  19  -0.516  -0.731   7.424
  113    HD2  HIS  19           HD2      HIS  19   2.439   1.451   8.331
  114    HE1  HIS  19           HE1      HIS  19  -0.914   4.001   8.355
  115    H    THR  20           H        THR  20   0.074  -3.069  11.137
  116    HA   THR  20           HA       THR  20  -0.178  -5.167   9.186
  117    HB   THR  20           HB       THR  20   1.446  -5.460  10.942
  118    HG1  THR  20           HG1      THR  20  -0.497  -7.329  11.712
  119   HG21  THR  20          HG21      THR  20   0.355  -6.027  13.294
  120   HG22  THR  20          HG22      THR  20  -0.868  -4.891  12.721
  121   HG23  THR  20          HG23      THR  20   0.815  -4.380  12.858
  122    H    LEU  21           H        LEU  21  -1.856  -6.370   8.694
  123    HA   LEU  21           HA       LEU  21  -3.970  -7.081  10.436
  124    HB2  LEU  21           HB2      LEU  21  -4.354  -4.584   9.332
  125    HB3  LEU  21           HB3      LEU  21  -5.195  -5.630   8.204
  126    HG   LEU  21           HG       LEU  21  -6.199  -6.591  10.506
  127   HD11  LEU  21          HD11      LEU  21  -6.410  -5.063  12.200
  128   HD12  LEU  21          HD12      LEU  21  -6.124  -3.682  11.139
  129   HD13  LEU  21          HD13      LEU  21  -4.777  -4.710  11.631
  130   HD21  LEU  21          HD21      LEU  21  -7.948  -4.584  10.082
  131   HD22  LEU  21          HD22      LEU  21  -7.852  -6.032   9.082
  132   HD23  LEU  21          HD23      LEU  21  -7.051  -4.549   8.562
  133    H    LEU  22           H        LEU  22  -5.886  -7.989   8.776
  134    HA   LEU  22           HA       LEU  22  -4.466  -9.992   7.265
  135    HB2  LEU  22           HB2      LEU  22  -7.156  -9.641   8.319
  136    HB3  LEU  22           HB3      LEU  22  -7.158 -10.326   6.706
  137    HG   LEU  22           HG       LEU  22  -5.566 -12.086   7.535
  138   HD11  LEU  22          HD11      LEU  22  -4.877 -12.224   9.678
  139   HD12  LEU  22          HD12      LEU  22  -6.378 -11.556  10.322
  140   HD13  LEU  22          HD13      LEU  22  -5.151 -10.482   9.649
  141   HD21  LEU  22          HD21      LEU  22  -8.366 -11.775   8.529
  142   HD22  LEU  22          HD22      LEU  22  -7.414 -13.180   9.009
  143   HD23  LEU  22          HD23      LEU  22  -7.723 -12.866   7.302
  144    H    PHE  23           H        PHE  23  -7.049  -7.672   6.364
  145    HA   PHE  23           HA       PHE  23  -6.640  -8.104   3.566
  146    HB2  PHE  23           HB2      PHE  23  -8.213  -6.042   5.113
  147    HB3  PHE  23           HB3      PHE  23  -8.122  -6.031   3.354
  148    HD1  PHE  23           HD1      PHE  23  -9.636  -7.541   6.258
  149    HD2  PHE  23           HD2      PHE  23  -9.017  -7.963   2.067
  150    HE1  PHE  23           HE1      PHE  23 -11.479  -9.166   6.154
  151    HE2  PHE  23           HE2      PHE  23 -10.861  -9.586   1.956
  152    HZ   PHE  23           HZ       PHE  23 -12.096 -10.192   3.998
  153    H    ASP  24           H        ASP  24  -5.561  -5.783   5.905
  154    HA   ASP  24           HA       ASP  24  -3.885  -4.492   3.875
  155    HB2  ASP  24           HB2      ASP  24  -3.687  -2.654   5.739
  156    HB3  ASP  24           HB3      ASP  24  -5.070  -2.680   4.655
  157    H    LEU  25           H        LEU  25  -2.543  -6.400   4.210
  158    HA   LEU  25           HA       LEU  25  -1.223  -7.178   6.489
  159    HB2  LEU  25           HB2      LEU  25  -0.168  -7.006   3.665
  160    HB3  LEU  25           HB3      LEU  25   0.631  -7.877   4.959
  161    HG   LEU  25           HG       LEU  25  -2.138  -8.505   3.951
  162   HD11  LEU  25          HD11      LEU  25   0.346 -10.104   3.433
  163   HD12  LEU  25          HD12      LEU  25  -0.251  -8.881   2.311
  164   HD13  LEU  25          HD13      LEU  25  -1.249 -10.284   2.703
  165   HD21  LEU  25          HD21      LEU  25  -0.503  -9.471   6.180
  166   HD22  LEU  25          HD22      LEU  25  -1.193 -10.742   5.171
  167   HD23  LEU  25          HD23      LEU  25  -2.247  -9.550   5.931
  168    HA   PRO  26           HA       PRO  26   1.626  -4.300   8.242
  169    HB2  PRO  26           HB2      PRO  26   3.844  -5.935   7.127
  170    HB3  PRO  26           HB3      PRO  26   3.575  -5.379   8.777
  171    HG2  PRO  26           HG2      PRO  26   3.043  -7.927   7.855
  172    HG3  PRO  26           HG3      PRO  26   2.346  -7.202   9.311
  173    HD2  PRO  26           HD2      PRO  26   1.020  -7.929   6.873
  174    HD3  PRO  26           HD3      PRO  26   0.315  -7.234   8.340
  175    HA   PRO  27           HA       PRO  27   3.083  -1.162   5.534
  176    HB2  PRO  27           HB2      PRO  27   5.717  -1.400   6.907
  177    HB3  PRO  27           HB3      PRO  27   4.751   0.041   6.555
  178    HG2  PRO  27           HG2      PRO  27   4.779  -0.995   8.986
  179    HG3  PRO  27           HG3      PRO  27   3.280  -0.363   8.291
  180    HD2  PRO  27           HD2      PRO  27   4.128  -3.187   8.701
  181    HD3  PRO  27           HD3      PRO  27   2.507  -2.472   8.759
  182    H    ALA  28           H        ALA  28   4.637  -4.193   5.543
  183    HA   ALA  28           HA       ALA  28   6.815  -3.839   3.861
  184    HB1  ALA  28           HB1      ALA  28   6.775  -5.965   4.666
  185    HB2  ALA  28           HB2      ALA  28   6.018  -6.271   3.102
  186    HB3  ALA  28           HB3      ALA  28   5.020  -6.094   4.546
  187    H    LEU  29           H        LEU  29   3.358  -4.126   3.067
  188    HA   LEU  29           HA       LEU  29   4.096  -3.736   0.247
  189    HB2  LEU  29           HB2      LEU  29   2.492  -5.650   1.244
  190    HB3  LEU  29           HB3      LEU  29   1.295  -4.408   0.907
  191    HG   LEU  29           HG       LEU  29   2.016  -4.319  -1.428
  192   HD11  LEU  29          HD11      LEU  29   4.117  -4.937  -1.858
  193   HD12  LEU  29          HD12      LEU  29   3.521  -6.596  -1.819
  194   HD13  LEU  29          HD13      LEU  29   4.231  -5.880  -0.372
  195   HD21  LEU  29          HD21      LEU  29   0.393  -5.817  -1.651
  196   HD22  LEU  29          HD22      LEU  29   0.817  -6.599  -0.128
  197   HD23  LEU  29          HD23      LEU  29   1.635  -7.069  -1.617
  198    H    LEU  30           H        LEU  30   1.066  -2.923   1.948
  199    HA   LEU  30           HA       LEU  30   0.573  -0.620   0.418
  200    HB2  LEU  30           HB2      LEU  30  -1.083  -1.996   1.758
  201    HB3  LEU  30           HB3      LEU  30  -0.488  -1.188   3.189
  202    HG   LEU  30           HG       LEU  30  -2.673  -0.388   1.925
  203   HD11  LEU  30          HD11      LEU  30  -2.414   1.781   2.942
  204   HD12  LEU  30          HD12      LEU  30  -0.668   1.553   3.058
  205   HD13  LEU  30          HD13      LEU  30  -1.756   0.536   4.006
  206   HD21  LEU  30          HD21      LEU  30  -2.274   1.475   0.439
  207   HD22  LEU  30          HD22      LEU  30  -1.523   0.020  -0.212
  208   HD23  LEU  30          HD23      LEU  30  -0.530   1.247   0.576
  209    H    GLY  31           H        GLY  31   1.918  -0.870   3.736
  210    HA2  GLY  31           HA2      GLY  31   1.984   1.889   4.250
  211    HA3  GLY  31           HA3      GLY  31   2.993   0.694   5.035
  212    H    GLU  32           H        GLU  32   4.676  -0.167   3.142
  213    HA   GLU  32           HA       GLU  32   6.463   2.028   2.899
  214    HB2  GLU  32           HB2      GLU  32   7.090  -0.354   3.341
  215    HB3  GLU  32           HB3      GLU  32   6.726  -0.704   1.655
  216    HG2  GLU  32           HG2      GLU  32   8.661   1.473   2.270
  217    HG3  GLU  32           HG3      GLU  32   9.178  -0.201   2.448
  218    H    LEU  33           H        LEU  33   4.573   0.204   0.477
  219    HA   LEU  33           HA       LEU  33   5.780   1.515  -1.721
  220    HB2  LEU  33           HB2      LEU  33   3.146   0.038  -1.564
  221    HB3  LEU  33           HB3      LEU  33   3.867   0.651  -3.049
  222    HG   LEU  33           HG       LEU  33   5.142  -1.402  -1.241
  223   HD11  LEU  33          HD11      LEU  33   4.637  -2.982  -3.058
  224   HD12  LEU  33          HD12      LEU  33   3.717  -1.720  -3.877
  225   HD13  LEU  33          HD13      LEU  33   3.184  -2.325  -2.308
  226   HD21  LEU  33          HD21      LEU  33   6.069   0.112  -3.588
  227   HD22  LEU  33          HD22      LEU  33   6.383  -1.624  -3.625
  228   HD23  LEU  33          HD23      LEU  33   6.986  -0.645  -2.285
  229    H    CYS  34           H        CYS  34   2.830   2.290   0.131
  230    HA   CYS  34           HA       CYS  34   2.087   4.363  -1.697
  231    HB2  CYS  34           HB2      CYS  34   0.353   4.952  -0.174
  232    HB3  CYS  34           HB3      CYS  34   0.473   3.195  -0.163
  233    HG   CYS  34           HG       CYS  34   1.532   2.936   2.300
  234    H    ALA  35           H        ALA  35   4.097   4.235   1.178
  235    HA   ALA  35           HA       ALA  35   4.187   7.120   1.412
  236    HB1  ALA  35           HB1      ALA  35   6.211   5.989   2.995
  237    HB2  ALA  35           HB2      ALA  35   4.825   4.901   3.087
  238    HB3  ALA  35           HB3      ALA  35   4.640   6.604   3.509
  239    H    VAL  36           H        VAL  36   6.659   4.610   0.762
  240    HA   VAL  36           HA       VAL  36   8.721   6.463   0.233
  241    HB   VAL  36           HB       VAL  36   8.468   3.540  -0.466
  242   HG11  VAL  36          HG11      VAL  36  11.084   4.981  -0.498
  243   HG12  VAL  36          HG12      VAL  36  10.059   5.018  -1.931
  244   HG13  VAL  36          HG13      VAL  36  10.621   3.475  -1.290
  245   HG21  VAL  36          HG21      VAL  36   8.573   4.126   1.922
  246   HG22  VAL  36          HG22      VAL  36  10.092   4.971   1.634
  247   HG23  VAL  36          HG23      VAL  36   9.994   3.227   1.390
  248    H    LEU  37           H        LEU  37   6.582   4.696  -2.027
  249    HA   LEU  37           HA       LEU  37   7.890   5.812  -4.320
  250    HB2  LEU  37           HB2      LEU  37   5.216   4.451  -4.140
  251    HB3  LEU  37           HB3      LEU  37   6.037   4.859  -5.628
  252    HG   LEU  37           HG       LEU  37   6.952   2.850  -3.562
  253   HD11  LEU  37          HD11      LEU  37   5.900   2.526  -6.364
  254   HD12  LEU  37          HD12      LEU  37   5.076   2.075  -4.873
  255   HD13  LEU  37          HD13      LEU  37   6.549   1.235  -5.355
  256   HD21  LEU  37          HD21      LEU  37   8.910   3.821  -4.480
  257   HD22  LEU  37          HD22      LEU  37   8.223   3.845  -6.105
  258   HD23  LEU  37          HD23      LEU  37   8.653   2.310  -5.351
  259    H    ASP  38           H        ASP  38   5.502   6.967  -2.174
  260    HA   ASP  38           HA       ASP  38   3.979   8.661  -3.782
  261    HB2  ASP  38           HB2      ASP  38   3.323   8.351  -1.505
  262    HB3  ASP  38           HB3      ASP  38   4.878   8.926  -0.910
  263    H    SER  39           H        SER  39   7.158   9.107  -2.373
  264    HA   SER  39           HA       SER  39   7.344  11.839  -3.363
  265    HB2  SER  39           HB2      SER  39   9.335  10.144  -1.837
  266    HB3  SER  39           HB3      SER  39   9.556  11.843  -2.248
  267    HG   SER  39           HG       SER  39   7.171  11.427  -1.032
  268    H    CYS  40           H        CYS  40   7.425   9.122  -4.966
  269    HA   CYS  40           HA       CYS  40   9.969   9.075  -6.223
  270    HB2  CYS  40           HB2      CYS  40   8.322   7.176  -6.191
  271    HB3  CYS  40           HB3      CYS  40   7.368   8.061  -7.386
  272    HG   CYS  40           HG       CYS  40  10.180   6.288  -7.772
  273    H    ASP  41           H        ASP  41  10.619   9.834  -8.224
  274    HA   ASP  41           HA       ASP  41   8.875  11.768  -9.561
  275    HB2  ASP  41           HB2      ASP  41  10.544  12.854  -7.905
  276    HB3  ASP  41           HB3      ASP  41  11.772  12.426  -9.092
  277    H    GLY  42           H        GLY  42   9.184   9.317 -10.550
  278    HA2  GLY  42           HA2      GLY  42   9.486   8.593 -12.771
  279    HA3  GLY  42           HA3      GLY  42  10.712   9.830 -12.985
  280    H    ALA  43           H        ALA  43  11.772   8.659 -10.233
  281    HA   ALA  43           HA       ALA  43  13.850   7.125 -11.362
  282    HB1  ALA  43           HB1      ALA  43  14.059   8.335  -9.229
  283    HB2  ALA  43           HB2      ALA  43  14.523   6.640  -9.080
  284    HB3  ALA  43           HB3      ALA  43  12.955   7.182  -8.480
  285    H    LEU  44           H        LEU  44  10.910   6.200  -9.656
  286    HA   LEU  44           HA       LEU  44  11.276   3.431 -10.604
  287    HB2  LEU  44           HB2      LEU  44   9.894   4.392  -8.069
  288    HB3  LEU  44           HB3      LEU  44   9.874   2.743  -8.656
  289    HG   LEU  44           HG       LEU  44  12.445   4.171  -7.960
  290   HD11  LEU  44          HD11      LEU  44  10.837   3.949  -6.037
  291   HD12  LEU  44          HD12      LEU  44  12.404   3.168  -5.836
  292   HD13  LEU  44          HD13      LEU  44  10.982   2.203  -6.234
  293   HD21  LEU  44          HD21      LEU  44  11.689   1.341  -8.611
  294   HD22  LEU  44          HD22      LEU  44  13.166   1.737  -7.734
  295   HD23  LEU  44          HD23      LEU  44  12.916   2.359  -9.367
  296    H    GLY  45           H        GLY  45   9.204   6.170 -10.179
  297    HA2  GLY  45           HA2      GLY  45   7.397   6.785 -11.508
  298    HA3  GLY  45           HA3      GLY  45   7.377   5.162 -12.189
  299    H    TRP  46           H        TRP  46   5.706   7.260 -10.232
  300    HA   TRP  46           HA       TRP  46   4.760   5.668  -8.159
  301    HB2  TRP  46           HB2      TRP  46   2.579   7.072  -8.476
  302    HB3  TRP  46           HB3      TRP  46   4.079   7.881  -7.998
  303    HD1  TRP  46           HD1      TRP  46   1.781   7.425 -11.059
  304    HE1  TRP  46           HE1      TRP  46   2.207   9.367 -12.691
  305    HE3  TRP  46           HE3      TRP  46   5.734   9.630  -8.681
  306    HZ2  TRP  46           HZ2      TRP  46   3.974  11.553 -12.933
  307    HZ3  TRP  46           HZ3      TRP  46   6.729  11.645  -9.676
  308    HH2  TRP  46           HH2      TRP  46   5.868  12.586 -11.759
  309    H    ARG  47           H        ARG  47   3.607   5.894 -11.495
  310    HA   ARG  47           HA       ARG  47   1.650   3.804 -11.109
  311    HB2  ARG  47           HB2      ARG  47   1.210   4.030 -13.520
  312    HB3  ARG  47           HB3      ARG  47   1.107   5.571 -12.694
  313    HG2  ARG  47           HG2      ARG  47   3.401   6.089 -13.486
  314    HG3  ARG  47           HG3      ARG  47   3.391   4.570 -14.383
  315    HD2  ARG  47           HD2      ARG  47   1.460   5.345 -15.668
  316    HD3  ARG  47           HD3      ARG  47   1.473   6.865 -14.773
  317    HE   ARG  47           HE       ARG  47   3.998   6.459 -15.934
  318   HH11  ARG  47          HH11      ARG  47   4.610   7.594 -17.809
  319   HH12  ARG  47          HH12      ARG  47   3.391   8.288 -18.825
  320   HH21  ARG  47          HH21      ARG  47   0.719   7.192 -16.849
  321   HH22  ARG  47          HH22      ARG  47   1.172   8.060 -18.276
  322    H    GLY  48           H        GLY  48   4.914   3.656 -11.306
  323    HA2  GLY  48           HA2      GLY  48   5.494   1.891 -13.387
  324    HA3  GLY  48           HA3      GLY  48   6.397   2.005 -11.892
  325    H    LEU  49           H        LEU  49   4.689   1.031 -10.009
  326    HA   LEU  49           HA       LEU  49   4.754  -1.763 -10.585
  327    HB2  LEU  49           HB2      LEU  49   3.552  -0.263  -8.255
  328    HB3  LEU  49           HB3      LEU  49   3.698  -2.007  -8.345
  329    HG   LEU  49           HG       LEU  49   6.008  -0.045  -8.306
  330   HD11  LEU  49          HD11      LEU  49   6.443  -0.934  -6.091
  331   HD12  LEU  49          HD12      LEU  49   5.038  -1.994  -6.214
  332   HD13  LEU  49          HD13      LEU  49   4.821  -0.245  -6.165
  333   HD21  LEU  49          HD21      LEU  49   6.742  -1.893  -9.559
  334   HD22  LEU  49          HD22      LEU  49   5.881  -3.043  -8.537
  335   HD23  LEU  49          HD23      LEU  49   7.305  -2.205  -7.918
  336    H    ALA  50           H        ALA  50   2.139   0.627 -10.287
  337    HA   ALA  50           HA       ALA  50  -0.004  -1.194 -10.537
  338    HB1  ALA  50           HB1      ALA  50  -1.352   0.788 -11.111
  339    HB2  ALA  50           HB2      ALA  50   0.133   1.736 -11.192
  340    HB3  ALA  50           HB3      ALA  50  -0.367   1.008  -9.665
  341    H    GLU  51           H        GLU  51   1.726   0.690 -12.976
  342    HA   GLU  51           HA       GLU  51   0.060   0.203 -15.148
  343    HB2  GLU  51           HB2      GLU  51   1.815   1.924 -15.136
  344    HB3  GLU  51           HB3      GLU  51   3.049   0.673 -15.121
  345    HG2  GLU  51           HG2      GLU  51   2.344  -0.076 -17.328
  346    HG3  GLU  51           HG3      GLU  51   1.065   1.135 -17.341
  347    H    ARG  52           H        ARG  52   2.932  -1.541 -14.014
  348    HA   ARG  52           HA       ARG  52   2.889  -3.473 -16.095
  349    HB2  ARG  52           HB2      ARG  52   4.328  -3.376 -13.444
  350    HB3  ARG  52           HB3      ARG  52   4.508  -4.713 -14.579
  351    HG2  ARG  52           HG2      ARG  52   5.308  -3.175 -16.288
  352    HG3  ARG  52           HG3      ARG  52   5.083  -1.826 -15.185
  353    HD2  ARG  52           HD2      ARG  52   6.789  -2.700 -13.709
  354    HD3  ARG  52           HD3      ARG  52   6.981  -4.118 -14.744
  355    HE   ARG  52           HE       ARG  52   7.356  -1.880 -16.346
  356   HH11  ARG  52          HH11      ARG  52   9.430  -1.190 -16.954
  357   HH12  ARG  52          HH12      ARG  52  10.791  -1.579 -15.957
  358   HH21  ARG  52          HH21      ARG  52   8.901  -3.313 -13.578
  359   HH22  ARG  52          HH22      ARG  52  10.490  -2.796 -14.038
  360    H    LEU  53           H        LEU  53   1.517  -3.382 -12.846
  361    HA   LEU  53           HA       LEU  53   0.789  -6.118 -12.744
  362    HB2  LEU  53           HB2      LEU  53   0.916  -4.433 -10.817
  363    HB3  LEU  53           HB3      LEU  53  -0.678  -3.895 -11.329
  364    HG   LEU  53           HG       LEU  53  -0.438  -6.803 -10.903
  365   HD11  LEU  53          HD11      LEU  53  -0.772  -6.301  -8.368
  366   HD12  LEU  53          HD12      LEU  53   0.125  -4.826  -8.737
  367   HD13  LEU  53          HD13      LEU  53   0.855  -6.403  -9.041
  368   HD21  LEU  53          HD21      LEU  53  -2.549  -5.612 -11.409
  369   HD22  LEU  53          HD22      LEU  53  -2.399  -4.754  -9.877
  370   HD23  LEU  53          HD23      LEU  53  -2.603  -6.506  -9.891
  371    H    SER  54           H        SER  54  -1.008  -3.207 -13.778
  372    HA   SER  54           HA       SER  54  -2.644  -4.837 -15.508
  373    HB2  SER  54           HB2      SER  54  -4.799  -4.219 -14.531
  374    HB3  SER  54           HB3      SER  54  -3.820  -5.080 -13.343
  375    HG   SER  54           HG       SER  54  -3.273  -2.502 -13.104
  376    H    SER  55           H        SER  55  -4.051  -3.550 -16.910
  377    HA   SER  55           HA       SER  55  -3.412  -0.687 -16.951
  378    HB2  SER  55           HB2      SER  55  -3.247  -2.549 -19.335
  379    HB3  SER  55           HB3      SER  55  -3.112  -0.793 -19.415
  380    HG   SER  55           HG       SER  55  -1.422  -1.863 -17.567
  381    H    SER  56           H        SER  56  -5.027   0.645 -17.785
  382    HA   SER  56           HA       SER  56  -7.377  -0.471 -19.012
  383    HB2  SER  56           HB2      SER  56  -8.970   0.269 -17.314
  384    HB3  SER  56           HB3      SER  56  -7.836  -0.887 -16.616
  385    HG   SER  56           HG       SER  56  -8.044   0.837 -15.213
  386    H    TRP  57           H        TRP  57  -8.975   1.259 -19.559
  387    HA   TRP  57           HA       TRP  57  -7.611   3.470 -20.723
  388    HB2  TRP  57           HB2      TRP  57  -9.580   2.347 -21.747
  389    HB3  TRP  57           HB3      TRP  57 -10.591   3.006 -20.468
  390    HD1  TRP  57           HD1      TRP  57  -7.964   4.770 -22.735
  391    HE1  TRP  57           HE1      TRP  57  -9.109   6.803 -23.825
  392    HE3  TRP  57           HE3      TRP  57 -12.676   4.160 -20.846
  393    HZ2  TRP  57           HZ2      TRP  57 -11.670   7.989 -23.877
  394    HZ3  TRP  57           HZ3      TRP  57 -14.415   5.785 -21.465
  395    HH2  TRP  57           HH2      TRP  57 -13.921   7.661 -22.948
  396    H    LEU  58           H        LEU  58  -7.306   5.462 -20.006
  397    HA   LEU  58           HA       LEU  58  -7.301   7.336 -18.742
  398    HB2  LEU  58           HB2      LEU  58 -10.097   6.410 -18.137
  399    HB3  LEU  58           HB3      LEU  58  -9.440   7.911 -17.514
  400    HG   LEU  58           HG       LEU  58  -9.666   7.260 -20.454
  401   HD11  LEU  58          HD11      LEU  58 -11.682   8.045 -18.582
  402   HD12  LEU  58          HD12      LEU  58 -11.824   7.744 -20.316
  403   HD13  LEU  58          HD13      LEU  58 -11.398   9.353 -19.732
  404   HD21  LEU  58          HD21      LEU  58  -8.039   8.887 -20.334
  405   HD22  LEU  58          HD22      LEU  58  -8.730   9.623 -18.889
  406   HD23  LEU  58          HD23      LEU  58  -9.500   9.867 -20.456
  407    H    ASP  59           H        ASP  59  -6.646   4.584 -17.541
  408    HA   ASP  59           HA       ASP  59  -7.208   4.666 -14.779
  409    HB2  ASP  59           HB2      ASP  59  -6.406   2.647 -15.980
  410    HB3  ASP  59           HB3      ASP  59  -4.820   3.400 -16.136
  411    H    VAL  60           H        VAL  60  -4.515   5.938 -16.665
  412    HA   VAL  60           HA       VAL  60  -2.932   6.726 -14.459
  413    HB   VAL  60           HB       VAL  60  -1.646   8.064 -16.063
  414   HG11  VAL  60          HG11      VAL  60  -1.309   6.042 -17.735
  415   HG12  VAL  60          HG12      VAL  60  -2.345   5.220 -16.569
  416   HG13  VAL  60          HG13      VAL  60  -0.820   5.933 -16.044
  417   HG21  VAL  60          HG21      VAL  60  -2.318   8.597 -18.165
  418   HG22  VAL  60          HG22      VAL  60  -3.917   8.441 -17.438
  419   HG23  VAL  60          HG23      VAL  60  -3.236   7.105 -18.369
  420    H    ASP  61           H        ASP  61  -5.709   8.169 -15.880
  421    HA   ASP  61           HA       ASP  61  -5.223  10.888 -15.343
  422    HB2  ASP  61           HB2      ASP  61  -7.095  10.098 -16.742
  423    HB3  ASP  61           HB3      ASP  61  -7.867   9.406 -15.320
  424    H    HIS  62           H        HIS  62  -6.812   8.396 -13.363
  425    HA   HIS  62           HA       HIS  62  -7.151  10.116 -11.117
  426    HB2  HIS  62           HB2      HIS  62  -8.397   7.879 -11.773
  427    HB3  HIS  62           HB3      HIS  62  -7.119   7.142 -10.809
  428    HD2  HIS  62           HD2      HIS  62  -7.731   6.991  -8.204
  429    HE1  HIS  62           HE1      HIS  62 -10.641  10.034  -8.032
  430    H    ILE  63           H        ILE  63  -4.622   7.999 -12.244
  431    HA   ILE  63           HA       ILE  63  -3.186   7.618  -9.862
  432    HB   ILE  63           HB       ILE  63  -2.227   7.765 -12.726
  433   HG12  ILE  63          HG12      ILE  63  -2.474   5.405 -10.849
  434   HG13  ILE  63          HG13      ILE  63  -3.706   5.864 -12.026
  435   HG21  ILE  63          HG21      ILE  63  -0.106   7.780 -12.082
  436   HG22  ILE  63          HG22      ILE  63  -0.383   6.388 -11.035
  437   HG23  ILE  63          HG23      ILE  63  -0.635   8.021 -10.418
  438   HD11  ILE  63          HD11      ILE  63  -1.398   4.252 -12.392
  439   HD12  ILE  63          HD12      ILE  63  -1.260   5.681 -13.415
  440   HD13  ILE  63          HD13      ILE  63  -2.677   4.637 -13.541
  441    H    GLU  64           H        GLU  64  -3.038  10.203 -12.287
  442    HA   GLU  64           HA       GLU  64  -0.956  11.673 -11.053
  443    HB2  GLU  64           HB2      GLU  64  -3.125  12.475 -12.994
  444    HB3  GLU  64           HB3      GLU  64  -1.861  13.575 -12.459
  445    HG2  GLU  64           HG2      GLU  64  -0.163  12.200 -13.438
  446    HG3  GLU  64           HG3      GLU  64  -1.338  10.943 -13.822
  447    H    LYS  65           H        LYS  65  -4.447  11.700 -10.695
  448    HA   LYS  65           HA       LYS  65  -4.728  14.106  -9.284
  449    HB2  LYS  65           HB2      LYS  65  -6.412  11.618  -9.418
  450    HB3  LYS  65           HB3      LYS  65  -6.909  13.054  -8.532
  451    HG2  LYS  65           HG2      LYS  65  -6.847  14.368 -10.566
  452    HG3  LYS  65           HG3      LYS  65  -6.253  12.975 -11.470
  453    HD2  LYS  65           HD2      LYS  65  -8.322  11.776 -11.009
  454    HD3  LYS  65           HD3      LYS  65  -8.915  13.135 -10.061
  455    HE2  LYS  65           HE2      LYS  65  -8.849  14.558 -12.044
  456    HE3  LYS  65           HE3      LYS  65  -8.226  13.210 -12.994
  457    HZ1  LYS  65           HZ1      LYS  65 -10.862  13.865 -12.605
  458    HZ2  LYS  65           HZ2      LYS  65 -10.623  12.496 -11.642
  459    HZ3  LYS  65           HZ3      LYS  65 -10.266  12.439 -13.294
  460    H    GLU  66           H        GLU  66  -4.378  10.769  -7.926
  461    HA   GLU  66           HA       GLU  66  -4.440  11.968  -5.271
  462    HB2  GLU  66           HB2      GLU  66  -3.955   9.032  -5.618
  463    HB3  GLU  66           HB3      GLU  66  -4.754   9.897  -4.322
  464    HG2  GLU  66           HG2      GLU  66  -6.589  10.453  -5.973
  465    HG3  GLU  66           HG3      GLU  66  -5.848   9.259  -7.040
  466    H    VAL  67           H        VAL  67  -1.991  11.492  -7.470
  467    HA   VAL  67           HA       VAL  67   0.054  10.382  -5.929
  468    HB   VAL  67           HB       VAL  67   0.154  10.957  -8.405
  469   HG11  VAL  67          HG11      VAL  67   1.335  13.156  -8.864
  470   HG12  VAL  67          HG12      VAL  67   0.792  13.661  -7.262
  471   HG13  VAL  67          HG13      VAL  67  -0.391  13.241  -8.503
  472   HG21  VAL  67          HG21      VAL  67   2.109  10.033  -7.716
  473   HG22  VAL  67          HG22      VAL  67   2.344  11.211  -6.425
  474   HG23  VAL  67          HG23      VAL  67   2.699  11.651  -8.096
  475    H    ASP  68           H        ASP  68  -1.258  13.632  -5.909
  476    HA   ASP  68           HA       ASP  68   0.771  14.578  -4.048
  477    HB2  ASP  68           HB2      ASP  68  -1.621  15.916  -5.322
  478    HB3  ASP  68           HB3      ASP  68  -0.635  16.699  -4.089
  479    H    GLN  69           H        GLN  69  -1.946  12.753  -3.813
  480    HA   GLN  69           HA       GLN  69  -2.750  13.837  -1.200
  481    HB2  GLN  69           HB2      GLN  69  -4.223  11.932  -3.029
  482    HB3  GLN  69           HB3      GLN  69  -4.813  12.516  -1.479
  483    HG2  GLN  69           HG2      GLN  69  -4.248  14.211  -3.903
  484    HG3  GLN  69           HG3      GLN  69  -5.840  13.704  -3.340
  485   HE21  GLN  69          HE21      GLN  69  -3.874  16.253  -3.453
  486   HE22  GLN  69          HE22      GLN  69  -4.351  17.088  -2.020
  487    H    GLY  70           H        GLY  70  -0.413  11.989  -1.866
  488    HA2  GLY  70           HA2      GLY  70   0.519  10.543  -0.186
  489    HA3  GLY  70           HA3      GLY  70  -1.102   9.987   0.181
  490    H    LYS  71           H        LYS  71  -0.258  10.245  -3.142
  491    HA   LYS  71           HA       LYS  71   0.707   8.774  -4.655
  492    HB2  LYS  71           HB2      LYS  71   1.967   7.415  -3.192
  493    HB3  LYS  71           HB3      LYS  71   0.522   6.801  -2.395
  494    HG2  LYS  71           HG2      LYS  71   1.287   5.018  -3.694
  495    HG3  LYS  71           HG3      LYS  71  -0.047   5.706  -4.624
  496    HD2  LYS  71           HD2      LYS  71   1.463   5.591  -6.325
  497    HD3  LYS  71           HD3      LYS  71   2.017   7.121  -5.639
  498    HE2  LYS  71           HE2      LYS  71   3.990   6.202  -5.323
  499    HE3  LYS  71           HE3      LYS  71   3.261   5.068  -4.191
  500    HZ1  LYS  71           HZ1      LYS  71   4.530   4.182  -6.243
  501    HZ2  LYS  71           HZ2      LYS  71   3.111   4.537  -7.088
  502    HZ3  LYS  71           HZ3      LYS  71   3.077   3.442  -5.797
  503    H    SER  72           H        SER  72  -0.221   7.554  -6.240
  504    HA   SER  72           HA       SER  72  -2.975   6.633  -5.817
  505    HB2  SER  72           HB2      SER  72  -2.743   8.946  -6.947
  506    HB3  SER  72           HB3      SER  72  -2.174   8.040  -8.341
  507    HG   SER  72           HG       SER  72  -4.426   8.346  -8.450
  508    H    GLY  73           H        GLY  73  -0.009   6.524  -7.749
  509    HA2  GLY  73           HA2      GLY  73  -0.664   4.619  -9.623
  510    HA3  GLY  73           HA3      GLY  73   0.933   4.761  -8.899
  511    H    THR  74           H        THR  74   1.010   3.756  -6.585
  512    HA   THR  74           HA       THR  74   0.059   1.049  -6.900
  513    HB   THR  74           HB       THR  74   1.720   2.163  -4.630
  514    HG1  THR  74           HG1      THR  74   2.362   1.837  -7.216
  515   HG21  THR  74          HG21      THR  74   0.490  -0.282  -4.857
  516   HG22  THR  74          HG22      THR  74   1.915   0.053  -3.873
  517   HG23  THR  74          HG23      THR  74   2.103  -0.605  -5.498
  518    H    ARG  75           H        ARG  75  -0.496   3.810  -4.780
  519    HA   ARG  75           HA       ARG  75  -1.923   2.495  -2.753
  520    HB2  ARG  75           HB2      ARG  75  -1.028   4.836  -2.613
  521    HB3  ARG  75           HB3      ARG  75  -2.339   5.345  -3.665
  522    HG2  ARG  75           HG2      ARG  75  -3.976   4.630  -2.047
  523    HG3  ARG  75           HG3      ARG  75  -2.707   4.027  -0.986
  524    HD2  ARG  75           HD2      ARG  75  -1.838   6.306  -0.758
  525    HD3  ARG  75           HD3      ARG  75  -3.128   6.896  -1.806
  526    HE   ARG  75           HE       ARG  75  -4.296   5.486   0.308
  527   HH11  ARG  75          HH11      ARG  75  -5.241   6.586   2.066
  528   HH12  ARG  75          HH12      ARG  75  -4.761   8.215   2.410
  529   HH21  ARG  75          HH21      ARG  75  -2.477   8.395  -0.238
  530   HH22  ARG  75          HH22      ARG  75  -3.189   9.253   1.088
  531    H    GLU  76           H        GLU  76  -3.137   4.135  -5.700
  532    HA   GLU  76           HA       GLU  76  -5.871   3.745  -5.146
  533    HB2  GLU  76           HB2      GLU  76  -5.112   5.335  -6.838
  534    HB3  GLU  76           HB3      GLU  76  -4.480   4.023  -7.826
  535    HG2  GLU  76           HG2      GLU  76  -6.823   3.148  -7.989
  536    HG3  GLU  76           HG3      GLU  76  -7.353   4.617  -7.169
  537    H    LEU  77           H        LEU  77  -3.528   1.773  -6.902
  538    HA   LEU  77           HA       LEU  77  -5.298  -0.172  -7.878
  539    HB2  LEU  77           HB2      LEU  77  -2.999   0.087  -8.675
  540    HB3  LEU  77           HB3      LEU  77  -2.387  -0.410  -7.109
  541    HG   LEU  77           HG       LEU  77  -3.369  -2.657  -7.463
  542   HD11  LEU  77          HD11      LEU  77  -5.162  -2.438  -8.893
  543   HD12  LEU  77          HD12      LEU  77  -3.927  -3.102  -9.963
  544   HD13  LEU  77          HD13      LEU  77  -4.288  -1.377  -9.999
  545   HD21  LEU  77          HD21      LEU  77  -1.443  -3.283  -8.378
  546   HD22  LEU  77          HD22      LEU  77  -1.078  -1.567  -8.559
  547   HD23  LEU  77          HD23      LEU  77  -1.808  -2.457  -9.894
  548    H    LEU  78           H        LEU  78  -3.398  -0.073  -4.873
  549    HA   LEU  78           HA       LEU  78  -4.323  -2.591  -3.923
  550    HB2  LEU  78           HB2      LEU  78  -3.055  -0.270  -2.453
  551    HB3  LEU  78           HB3      LEU  78  -3.325  -1.861  -1.753
  552    HG   LEU  78           HG       LEU  78  -1.525  -1.242  -4.107
  553   HD11  LEU  78          HD11      LEU  78   0.255  -1.969  -2.502
  554   HD12  LEU  78          HD12      LEU  78  -0.952  -1.884  -1.221
  555   HD13  LEU  78          HD13      LEU  78  -0.514  -0.429  -2.117
  556   HD21  LEU  78          HD21      LEU  78  -0.931  -3.762  -3.096
  557   HD22  LEU  78          HD22      LEU  78  -1.754  -3.399  -4.614
  558   HD23  LEU  78          HD23      LEU  78  -2.693  -3.715  -3.154
  559    H    TRP  79           H        TRP  79  -5.389   0.733  -3.413
  560    HA   TRP  79           HA       TRP  79  -7.360   0.020  -1.444
  561    HB2  TRP  79           HB2      TRP  79  -6.542   2.558  -2.779
  562    HB3  TRP  79           HB3      TRP  79  -8.098   2.486  -1.959
  563    HD1  TRP  79           HD1      TRP  79  -4.358   2.552  -1.279
  564    HE1  TRP  79           HE1      TRP  79  -3.976   2.900   1.244
  565    HE3  TRP  79           HE3      TRP  79  -9.171   2.010   0.352
  566    HZ2  TRP  79           HZ2      TRP  79  -5.515   2.940   3.614
  567    HZ3  TRP  79           HZ3      TRP  79  -9.633   2.223   2.759
  568    HH2  TRP  79           HH2      TRP  79  -7.840   2.676   4.357
  569    H    SER  80           H        SER  80  -7.381  -0.378  -4.742
  570    HA   SER  80           HA       SER  80  -9.885   0.566  -5.543
  571    HB2  SER  80           HB2      SER  80  -8.302  -1.819  -6.511
  572    HB3  SER  80           HB3      SER  80  -9.773  -1.246  -7.296
  573    HG   SER  80           HG       SER  80  -7.618   0.511  -6.800
  574    H    TRP  81           H        TRP  81  -9.063  -2.515  -3.960
  575    HA   TRP  81           HA       TRP  81 -11.837  -3.369  -4.112
  576    HB2  TRP  81           HB2      TRP  81  -9.355  -4.640  -2.945
  577    HB3  TRP  81           HB3      TRP  81 -10.960  -5.348  -2.768
  578    HD1  TRP  81           HD1      TRP  81  -8.091  -5.072  -5.171
  579    HE1  TRP  81           HE1      TRP  81  -8.645  -6.354  -7.335
  580    HE3  TRP  81           HE3      TRP  81 -13.068  -5.934  -4.358
  581    HZ2  TRP  81           HZ2      TRP  81 -10.894  -7.566  -8.537
  582    HZ3  TRP  81           HZ3      TRP  81 -14.347  -7.160  -6.063
  583    HH2  TRP  81           HH2      TRP  81 -13.281  -7.957  -8.111
  584    H    ALA  82           H        ALA  82  -9.908  -3.834  -1.212
  585    HA   ALA  82           HA       ALA  82 -11.951  -2.355   0.311
  586    HB1  ALA  82           HB1      ALA  82 -12.022  -4.501   1.172
  587    HB2  ALA  82           HB2      ALA  82 -10.870  -3.725   2.262
  588    HB3  ALA  82           HB3      ALA  82 -10.291  -4.759   0.954
  589    H    GLN  83           H        GLN  83  -8.796  -3.340   1.436
  590    HA   GLN  83           HA       GLN  83  -8.017  -0.514   1.724
  591    HB2  GLN  83           HB2      GLN  83  -7.607  -2.923   3.448
  592    HB3  GLN  83           HB3      GLN  83  -6.323  -1.721   3.404
  593    HG2  GLN  83           HG2      GLN  83  -7.715  -1.225   5.259
  594    HG3  GLN  83           HG3      GLN  83  -8.014   0.001   4.029
  595   HE21  GLN  83          HE21      GLN  83 -10.063   0.556   4.055
  596   HE22  GLN  83          HE22      GLN  83 -11.413  -0.511   4.201
  597    H    LYS  84           H        LYS  84  -6.612  -3.758   1.364
  598    HA   LYS  84           HA       LYS  84  -4.913  -2.704  -0.779
  599    HB2  LYS  84           HB2      LYS  84  -3.330  -2.871   0.951
  600    HB3  LYS  84           HB3      LYS  84  -4.070  -4.322   1.614
  601    HG2  LYS  84           HG2      LYS  84  -3.178  -5.672  -0.113
  602    HG3  LYS  84           HG3      LYS  84  -2.693  -4.269  -1.052
  603    HD2  LYS  84           HD2      LYS  84  -0.778  -5.305   0.030
  604    HD3  LYS  84           HD3      LYS  84  -1.056  -3.685   0.663
  605    HE2  LYS  84           HE2      LYS  84  -0.520  -5.373   2.405
  606    HE3  LYS  84           HE3      LYS  84  -2.073  -4.567   2.643
  607    HZ1  LYS  84           HZ1      LYS  84  -3.212  -6.465   2.285
  608    HZ2  LYS  84           HZ2      LYS  84  -1.758  -7.201   2.748
  609    HZ3  LYS  84           HZ3      LYS  84  -2.137  -7.043   1.108
  610    H    ASN  85           H        ASN  85  -6.305  -5.536   0.800
  611    HA   ASN  85           HA       ASN  85  -6.997  -7.576   0.075
  612    HB2  ASN  85           HB2      ASN  85  -8.595  -5.873  -1.038
  613    HB3  ASN  85           HB3      ASN  85  -7.747  -6.280  -2.527
  614   HD21  ASN  85          HD21      ASN  85  -9.254  -7.419  -3.599
  615   HD22  ASN  85          HD22      ASN  85  -9.997  -8.862  -3.012
  616    H    LYS  86           H        LYS  86  -4.256  -7.048  -0.415
  617    HA   LYS  86           HA       LYS  86  -3.791  -8.912  -2.619
  618    HB2  LYS  86           HB2      LYS  86  -3.040  -6.116  -2.591
  619    HB3  LYS  86           HB3      LYS  86  -1.607  -7.131  -2.651
  620    HG2  LYS  86           HG2      LYS  86  -2.097  -6.746  -4.883
  621    HG3  LYS  86           HG3      LYS  86  -2.798  -8.339  -4.586
  622    HD2  LYS  86           HD2      LYS  86  -4.951  -6.959  -4.034
  623    HD3  LYS  86           HD3      LYS  86  -4.155  -5.707  -4.989
  624    HE2  LYS  86           HE2      LYS  86  -4.791  -8.516  -5.893
  625    HE3  LYS  86           HE3      LYS  86  -5.640  -7.048  -6.377
  626    HZ1  LYS  86           HZ1      LYS  86  -4.104  -7.665  -8.082
  627    HZ2  LYS  86           HZ2      LYS  86  -2.819  -7.747  -6.986
  628    HZ3  LYS  86           HZ3      LYS  86  -3.530  -6.255  -7.345
  629    H    THR  87           H        THR  87  -1.396  -9.655  -2.511
  630    HA   THR  87           HA       THR  87  -0.600  -9.794   0.317
  631    HB   THR  87           HB       THR  87   0.227 -12.067  -0.043
  632    HG1  THR  87           HG1      THR  87  -0.601 -13.072  -2.105
  633   HG21  THR  87          HG21      THR  87  -1.792 -13.096   0.262
  634   HG22  THR  87          HG22      THR  87  -2.553 -12.244  -1.084
  635   HG23  THR  87          HG23      THR  87  -2.300 -11.418   0.454
  636    H    ILE  88           H        ILE  88   1.678 -10.180   0.677
  637    HA   ILE  88           HA       ILE  88   3.313  -8.407  -0.736
  638    HB   ILE  88           HB       ILE  88   3.780 -10.467   1.369
  639   HG12  ILE  88          HG12      ILE  88   4.706  -8.430   2.537
  640   HG13  ILE  88          HG13      ILE  88   4.248  -7.488   1.122
  641   HG21  ILE  88          HG21      ILE  88   5.723 -10.870   0.082
  642   HG22  ILE  88          HG22      ILE  88   6.206  -9.819   1.413
  643   HG23  ILE  88          HG23      ILE  88   5.976  -9.148  -0.201
  644   HD11  ILE  88          HD11      ILE  88   1.908  -8.098   1.500
  645   HD12  ILE  88          HD12      ILE  88   2.615  -7.264   2.886
  646   HD13  ILE  88          HD13      ILE  88   2.388  -9.012   2.928
  647    H    GLY  89           H        GLY  89   2.998 -11.933  -0.994
  648    HA2  GLY  89           HA2      GLY  89   5.134 -12.363  -2.776
  649    HA3  GLY  89           HA3      GLY  89   3.727 -13.403  -2.605
  650    H    ASP  90           H        ASP  90   1.748 -11.523  -3.381
  651    HA   ASP  90           HA       ASP  90   1.788 -11.846  -6.184
  652    HB2  ASP  90           HB2      ASP  90  -0.288 -11.695  -4.864
  653    HB3  ASP  90           HB3      ASP  90   0.057 -10.003  -4.522
  654    H    LEU  91           H        LEU  91   2.334  -8.966  -4.168
  655    HA   LEU  91           HA       LEU  91   2.799  -7.265  -6.439
  656    HB2  LEU  91           HB2      LEU  91   2.378  -6.901  -3.659
  657    HB3  LEU  91           HB3      LEU  91   3.921  -6.168  -4.047
  658    HG   LEU  91           HG       LEU  91   2.333  -4.429  -4.223
  659   HD11  LEU  91          HD11      LEU  91   2.261  -5.002  -7.096
  660   HD12  LEU  91          HD12      LEU  91   3.861  -5.135  -6.365
  661   HD13  LEU  91          HD13      LEU  91   2.947  -3.633  -6.221
  662   HD21  LEU  91          HD21      LEU  91   0.290  -4.644  -5.627
  663   HD22  LEU  91          HD22      LEU  91   0.300  -5.707  -4.218
  664   HD23  LEU  91          HD23      LEU  91   0.648  -6.361  -5.819
  665    H    LEU  92           H        LEU  92   4.739  -9.323  -4.455
  666    HA   LEU  92           HA       LEU  92   7.256  -8.144  -4.769
  667    HB2  LEU  92           HB2      LEU  92   6.805  -9.953  -3.186
  668    HB3  LEU  92           HB3      LEU  92   6.550 -11.069  -4.515
  669    HG   LEU  92           HG       LEU  92   8.918 -10.796  -5.178
  670   HD11  LEU  92          HD11      LEU  92  10.328  -9.787  -3.191
  671   HD12  LEU  92          HD12      LEU  92   8.862  -8.841  -2.939
  672   HD13  LEU  92          HD13      LEU  92   9.704  -8.766  -4.486
  673   HD21  LEU  92          HD21      LEU  92   8.281 -12.642  -3.739
  674   HD22  LEU  92          HD22      LEU  92   8.467 -11.620  -2.312
  675   HD23  LEU  92          HD23      LEU  92   9.875 -12.040  -3.288
  676    H    GLN  93           H        GLN  93   5.518 -10.418  -6.857
  677    HA   GLN  93           HA       GLN  93   7.606 -10.952  -8.663
  678    HB2  GLN  93           HB2      GLN  93   4.604 -10.934  -9.012
  679    HB3  GLN  93           HB3      GLN  93   5.716 -11.505 -10.250
  680    HG2  GLN  93           HG2      GLN  93   6.483 -13.275  -8.855
  681    HG3  GLN  93           HG3      GLN  93   5.614 -12.631  -7.464
  682   HE21  GLN  93          HE21      GLN  93   3.499 -13.105  -7.194
  683   HE22  GLN  93          HE22      GLN  93   2.604 -14.155  -8.236
  684    H    VAL  94           H        VAL  94   5.103  -8.444  -8.669
  685    HA   VAL  94           HA       VAL  94   5.915  -7.215 -11.112
  686    HB   VAL  94           HB       VAL  94   4.290  -6.126  -8.801
  687   HG11  VAL  94          HG11      VAL  94   4.218  -4.978 -11.559
  688   HG12  VAL  94          HG12      VAL  94   5.468  -4.466 -10.425
  689   HG13  VAL  94          HG13      VAL  94   3.765  -4.239 -10.024
  690   HG21  VAL  94          HG21      VAL  94   3.641  -7.688 -11.239
  691   HG22  VAL  94          HG22      VAL  94   2.505  -6.434 -10.743
  692   HG23  VAL  94          HG23      VAL  94   2.916  -7.740  -9.630
  693    H    LEU  95           H        LEU  95   6.584  -6.713  -7.716
  694    HA   LEU  95           HA       LEU  95   8.042  -4.331  -7.835
  695    HB2  LEU  95           HB2      LEU  95   7.145  -5.376  -5.784
  696    HB3  LEU  95           HB3      LEU  95   8.342  -6.648  -5.925
  697    HG   LEU  95           HG       LEU  95  10.128  -4.947  -5.647
  698   HD11  LEU  95          HD11      LEU  95   7.757  -3.175  -5.639
  699   HD12  LEU  95          HD12      LEU  95   9.389  -2.887  -6.239
  700   HD13  LEU  95          HD13      LEU  95   9.055  -2.788  -4.511
  701   HD21  LEU  95          HD21      LEU  95   8.364  -4.587  -3.293
  702   HD22  LEU  95          HD22      LEU  95  10.046  -5.106  -3.383
  703   HD23  LEU  95          HD23      LEU  95   8.754  -6.240  -3.764
  704    H    GLN  96           H        GLN  96   9.081  -7.704  -8.143
  705    HA   GLN  96           HA       GLN  96  11.852  -7.252  -8.184
  706    HB2  GLN  96           HB2      GLN  96  10.172  -9.444  -9.406
  707    HB3  GLN  96           HB3      GLN  96  11.930  -9.450  -9.455
  708    HG2  GLN  96           HG2      GLN  96  12.065  -9.569  -7.075
  709    HG3  GLN  96           HG3      GLN  96  10.325  -9.322  -6.915
  710   HE21  GLN  96          HE21      GLN  96  12.015 -11.512  -5.966
  711   HE22  GLN  96          HE22      GLN  96  11.354 -12.953  -6.652
  712    H    GLU  97           H        GLU  97   9.444  -7.186 -10.775
  713    HA   GLU  97           HA       GLU  97  11.251  -6.968 -12.928
  714    HB2  GLU  97           HB2      GLU  97   8.793  -7.470 -13.134
  715    HB3  GLU  97           HB3      GLU  97   8.461  -5.778 -12.773
  716    HG2  GLU  97           HG2      GLU  97   9.602  -5.080 -14.776
  717    HG3  GLU  97           HG3      GLU  97  10.078  -6.739 -15.122
  718    H    MET  98           H        MET  98   9.688  -4.539 -10.875
  719    HA   MET  98           HA       MET  98  10.811  -2.298 -12.230
  720    HB2  MET  98           HB2      MET  98   8.756  -2.156 -10.862
  721    HB3  MET  98           HB3      MET  98   9.719  -2.437  -9.418
  722    HG2  MET  98           HG2      MET  98   9.161  -0.064  -9.765
  723    HG3  MET  98           HG3      MET  98  10.900  -0.369  -9.736
  724    HE1  MET  98           HE1      MET  98   8.463  -0.561 -13.348
  725    HE2  MET  98           HE2      MET  98   8.147   1.109 -12.877
  726    HE3  MET  98           HE3      MET  98   7.828  -0.202 -11.742
  727    H    GLY  99           H        GLY  99  11.786  -4.166  -9.384
  728    HA2  GLY  99           HA2      GLY  99  13.953  -4.446  -8.580
  729    HA3  GLY  99           HA3      GLY  99  14.514  -3.265  -9.750
  730    H    HIS 100           H        HIS 100  12.005  -2.828  -7.271
  731    HA   HIS 100           HA       HIS 100  13.253  -0.396  -6.396
  732    HB2  HIS 100           HB2      HIS 100  10.781  -0.733  -6.450
  733    HB3  HIS 100           HB3      HIS 100  10.944  -1.883  -5.130
  734    HD2  HIS 100           HD2      HIS 100  13.241   0.958  -4.351
  735    HE1  HIS 100           HE1      HIS 100   9.583   1.988  -2.538
  736    H    ARG 101           H        ARG 101  14.975  -0.390  -5.195
  737    HA   ARG 101           HA       ARG 101  15.968  -2.526  -3.668
  738    HB2  ARG 101           HB2      ARG 101  16.623   0.406  -3.804
  739    HB3  ARG 101           HB3      ARG 101  17.541  -0.721  -2.802
  740    HG2  ARG 101           HG2      ARG 101  18.116  -2.020  -4.794
  741    HG3  ARG 101           HG3      ARG 101  17.193  -0.896  -5.791
  742    HD2  ARG 101           HD2      ARG 101  18.682   0.923  -5.120
  743    HD3  ARG 101           HD3      ARG 101  19.597  -0.193  -4.109
  744    HE   ARG 101           HE       ARG 101  19.538  -1.193  -6.729
  745   HH11  ARG 101          HH11      ARG 101  21.345  -0.973  -8.099
  746   HH12  ARG 101          HH12      ARG 101  22.523   0.253  -7.768
  747   HH21  ARG 101          HH21      ARG 101  20.886   1.460  -4.921
  748   HH22  ARG 101          HH22      ARG 101  22.263   1.639  -5.955
  749    H    ARG 102           H        ARG 102  14.271   0.434  -2.633
  750    HA   ARG 102           HA       ARG 102  14.620  -0.063   0.142
  751    HB2  ARG 102           HB2      ARG 102  14.200   2.187  -0.720
  752    HB3  ARG 102           HB3      ARG 102  12.595   1.697  -1.244
  753    HG2  ARG 102           HG2      ARG 102  12.403   2.925   0.806
  754    HG3  ARG 102           HG3      ARG 102  12.011   1.230   1.117
  755    HD2  ARG 102           HD2      ARG 102  13.406   2.092   2.896
  756    HD3  ARG 102           HD3      ARG 102  14.294   0.881   1.971
  757    HE   ARG 102           HE       ARG 102  14.810   3.494   0.989
  758   HH11  ARG 102          HH11      ARG 102  16.836   4.457   1.409
  759   HH12  ARG 102          HH12      ARG 102  17.833   3.830   2.678
  760   HH21  ARG 102          HH21      ARG 102  15.573   1.319   3.599
  761   HH22  ARG 102          HH22      ARG 102  17.113   2.040   3.928
  762    H    ALA 103           H        ALA 103  12.045  -0.836  -2.128
  763    HA   ALA 103           HA       ALA 103  10.067  -1.561  -0.279
  764    HB1  ALA 103           HB1      ALA 103   9.850  -1.224  -2.790
  765    HB2  ALA 103           HB2      ALA 103   8.901  -2.517  -2.055
  766    HB3  ALA 103           HB3      ALA 103  10.379  -2.900  -2.939
  767    H    ILE 104           H        ILE 104  12.634  -3.557  -1.755
  768    HA   ILE 104           HA       ILE 104  11.678  -5.959  -0.558
  769    HB   ILE 104           HB       ILE 104  13.828  -6.963  -1.183
  770   HG12  ILE 104          HG12      ILE 104  14.592  -4.237  -2.247
  771   HG13  ILE 104          HG13      ILE 104  15.205  -4.903  -0.738
  772   HG21  ILE 104          HG21      ILE 104  13.577  -6.761  -3.577
  773   HG22  ILE 104          HG22      ILE 104  12.691  -5.247  -3.386
  774   HG23  ILE 104          HG23      ILE 104  11.988  -6.759  -2.811
  775   HD11  ILE 104          HD11      ILE 104  16.811  -5.202  -2.515
  776   HD12  ILE 104          HD12      ILE 104  15.612  -6.055  -3.486
  777   HD13  ILE 104          HD13      ILE 104  16.197  -6.767  -1.982
  778    H    HIS 105           H        HIS 105  13.733  -3.380   0.505
  779    HA   HIS 105           HA       HIS 105  15.042  -4.685   2.631
  780    HB2  HIS 105           HB2      HIS 105  15.778  -2.517   1.765
  781    HB3  HIS 105           HB3      HIS 105  14.280  -1.772   2.308
  782    HD2  HIS 105           HD2      HIS 105  14.416  -0.686   4.764
  783    HE1  HIS 105           HE1      HIS 105  17.938  -2.578   6.098
  784    H    LEU 106           H        LEU 106  12.043  -2.733   2.587
  785    HA   LEU 106           HA       LEU 106  11.529  -3.362   5.366
  786    HB2  LEU 106           HB2      LEU 106  10.979  -1.159   4.123
  787    HB3  LEU 106           HB3      LEU 106   9.548  -2.010   3.567
  788    HG   LEU 106           HG       LEU 106   8.952  -2.439   5.965
  789   HD11  LEU 106          HD11      LEU 106  11.557  -1.260   6.346
  790   HD12  LEU 106          HD12      LEU 106  10.528  -2.117   7.495
  791   HD13  LEU 106          HD13      LEU 106  10.321  -0.383   7.247
  792   HD21  LEU 106          HD21      LEU 106   7.630  -0.745   5.316
  793   HD22  LEU 106          HD22      LEU 106   8.966   0.165   4.605
  794   HD23  LEU 106          HD23      LEU 106   8.680   0.227   6.345
  795    H    ILE 107           H        ILE 107  10.593  -4.693   2.312
  796    HA   ILE 107           HA       ILE 107   8.125  -5.843   3.009
  797    HB   ILE 107           HB       ILE 107   9.275  -5.651   0.678
  798   HG12  ILE 107          HG12      ILE 107   7.798  -8.218   1.236
  799   HG13  ILE 107          HG13      ILE 107   7.006  -6.644   1.268
  800   HG21  ILE 107          HG21      ILE 107  10.169  -8.424   1.459
  801   HG22  ILE 107          HG22      ILE 107  11.234  -7.034   1.262
  802   HG23  ILE 107          HG23      ILE 107  10.345  -7.668  -0.125
  803   HD11  ILE 107          HD11      ILE 107   8.318  -6.601  -1.136
  804   HD12  ILE 107          HD12      ILE 107   6.617  -6.994  -0.895
  805   HD13  ILE 107          HD13      ILE 107   7.815  -8.284  -0.994
  806    H    THR 108           H        THR 108  11.325  -6.665   3.875
  807    HA   THR 108           HA       THR 108  11.109  -9.402   4.442
  808    HB   THR 108           HB       THR 108  12.844  -7.342   5.832
  809    HG1  THR 108           HG1      THR 108  13.577  -7.227   3.816
  810   HG21  THR 108          HG21      THR 108  13.705 -10.156   5.424
  811   HG22  THR 108          HG22      THR 108  12.512  -9.851   6.688
  812   HG23  THR 108          HG23      THR 108  14.079  -9.040   6.736
  813    H    ASN 109           H        ASN 109   9.914  -6.611   6.133
  814    HA   ASN 109           HA       ASN 109   9.723  -7.793   8.721
  815    HB2  ASN 109           HB2      ASN 109   8.439  -5.369   7.488
  816    HB3  ASN 109           HB3      ASN 109   8.078  -5.879   9.133
  817   HD21  ASN 109          HD21      ASN 109   9.158  -3.419   8.625
  818   HD22  ASN 109          HD22      ASN 109  10.780  -3.364   9.215
  819    H    TYR 110           H        TYR 110   7.848  -8.290   5.910
  820    HA   TYR 110           HA       TYR 110   5.337  -8.780   7.177
  821    HB2  TYR 110           HB2      TYR 110   5.312  -8.341   4.823
  822    HB3  TYR 110           HB3      TYR 110   6.461  -9.636   4.505
  823    HD1  TYR 110           HD1      TYR 110   2.965  -9.005   5.678
  824    HD2  TYR 110           HD2      TYR 110   5.721 -11.790   3.998
  825    HE1  TYR 110           HE1      TYR 110   1.128 -10.578   5.274
  826    HE2  TYR 110           HE2      TYR 110   3.878 -13.362   3.585
  827    HH   TYR 110           HH       TYR 110   1.334 -13.596   4.890
  828    H    GLY 111           H        GLY 111   4.672 -10.500   8.308
  829    HA2  GLY 111           HA2      GLY 111   5.905 -13.104   7.878
  830    HA3  GLY 111           HA3      GLY 111   6.122 -12.398   9.471
  831    H    ALA 112           H        ALA 112   3.270 -12.275   7.364
  832    HA   ALA 112           HA       ALA 112   1.738 -13.494   9.556
  833    HB1  ALA 112           HB1      ALA 112   1.178 -11.168   8.558
  834    HB2  ALA 112           HB2      ALA 112  -0.132 -12.304   8.875
  835    HB3  ALA 112           HB3      ALA 112   0.473 -12.095   7.233
  836    H    VAL 113           H        VAL 113   0.776 -15.419   9.306
  837    HA   VAL 113           HA       VAL 113   0.911 -16.672   6.648
  838    HB   VAL 113           HB       VAL 113   0.736 -18.845   7.875
  839   HG11  VAL 113          HG11      VAL 113   3.020 -16.957   8.224
  840   HG12  VAL 113          HG12      VAL 113   2.903 -18.413   7.238
  841   HG13  VAL 113          HG13      VAL 113   3.089 -18.545   8.986
  842   HG21  VAL 113          HG21      VAL 113   0.875 -19.002  10.203
  843   HG22  VAL 113          HG22      VAL 113  -0.276 -17.692   9.941
  844   HG23  VAL 113          HG23      VAL 113   1.391 -17.325  10.380
  845    H    LEU 114           H        LEU 114  -1.266 -15.090   8.428
  846    HA   LEU 114           HA       LEU 114  -3.476 -16.923   7.790
  847    HB2  LEU 114           HB2      LEU 114  -3.335 -16.331  10.151
  848    HB3  LEU 114           HB3      LEU 114  -3.361 -14.627   9.747
  849    HG   LEU 114           HG       LEU 114  -5.660 -14.883   8.872
  850   HD11  LEU 114          HD11      LEU 114  -5.043 -17.703   9.293
  851   HD12  LEU 114          HD12      LEU 114  -6.259 -16.947   8.262
  852   HD13  LEU 114          HD13      LEU 114  -6.595 -17.213   9.973
  853   HD21  LEU 114          HD21      LEU 114  -5.204 -14.215  11.216
  854   HD22  LEU 114          HD22      LEU 114  -5.369 -15.906  11.692
  855   HD23  LEU 114          HD23      LEU 114  -6.747 -15.044  11.009
  856    H    SER 115           H        SER 115  -4.682 -16.430   6.093
  857    HA   SER 115           HA       SER 115  -5.018 -13.608   5.346
  858    HB2  SER 115           HB2      SER 115  -4.469 -15.918   3.459
  859    HB3  SER 115           HB3      SER 115  -4.910 -14.287   2.950
  860    HG   SER 115           HG       SER 115  -2.838 -14.241   4.692
  861    HA   PRO 116           HA       PRO 116  -9.321 -14.638   5.276
  862    HB2  PRO 116           HB2      PRO 116 -10.276 -12.806   3.518
  863    HB3  PRO 116           HB3      PRO 116  -9.738 -12.377   5.148
  864    HG2  PRO 116           HG2      PRO 116  -8.264 -12.148   2.547
  865    HG3  PRO 116           HG3      PRO 116  -8.384 -10.971   3.869
  866    HD2  PRO 116           HD2      PRO 116  -6.226 -12.567   3.553
  867    HD3  PRO 116           HD3      PRO 116  -6.804 -12.066   5.154
  868    H    SER 117           H        SER 117 -10.762 -15.901   4.160
  869    HA   SER 117           HA       SER 117  -9.851 -16.921   1.578
  870    HB2  SER 117           HB2      SER 117 -11.443 -18.767   1.994
  871    HB3  SER 117           HB3      SER 117 -10.296 -18.576   3.320
  872    HG   SER 117           HG       SER 117 -12.739 -18.773   3.715
  873    H    GLU 118           H        GLU 118 -11.957 -14.627   2.712
  874    HA   GLU 118           HA       GLU 118 -13.473 -14.680   0.206
  875    HB2  GLU 118           HB2      GLU 118 -14.896 -15.691   1.960
  876    HB3  GLU 118           HB3      GLU 118 -14.709 -14.240   2.934
  877    HG2  GLU 118           HG2      GLU 118 -15.864 -12.930   1.241
  878    HG3  GLU 118           HG3      GLU 118 -16.019 -14.362   0.226
  879    H    LYS 119           H        LYS 119 -13.715 -12.700  -0.713
  880    HA   LYS 119           HA       LYS 119 -12.236 -10.509   0.364
  881    HB2  LYS 119           HB2      LYS 119 -14.082 -10.707  -2.023
  882    HB3  LYS 119           HB3      LYS 119 -13.136  -9.278  -1.630
  883    HG2  LYS 119           HG2      LYS 119 -11.076 -10.625  -1.838
  884    HG3  LYS 119           HG3      LYS 119 -12.061 -12.003  -2.329
  885    HD2  LYS 119           HD2      LYS 119 -12.063  -9.355  -3.768
  886    HD3  LYS 119           HD3      LYS 119 -11.020 -10.707  -4.214
  887    HE2  LYS 119           HE2      LYS 119 -13.033 -12.107  -4.527
  888    HE3  LYS 119           HE3      LYS 119 -14.037 -10.701  -4.172
  889    HZ1  LYS 119           HZ1      LYS 119 -13.945 -10.772  -6.476
  890    HZ2  LYS 119           HZ2      LYS 119 -12.306 -11.184  -6.515
  891    HZ3  LYS 119           HZ3      LYS 119 -12.772  -9.614  -6.089
  892    H    SER 120           H        SER 120 -12.930  -8.713   1.401
  893    HA   SER 120           HA       SER 120 -15.818  -8.327   1.753
  894    HB2  SER 120           HB2      SER 120 -13.757  -8.273   3.977
  895    HB3  SER 120           HB3      SER 120 -15.454  -7.819   4.152
  896    HG   SER 120           HG       SER 120 -15.005 -10.303   3.030
  897    H    TYR 121           H        TYR 121 -16.427  -6.145   2.265
  898    HA   TYR 121           HA       TYR 121 -14.373  -4.194   1.468
  899    HB2  TYR 121           HB2      TYR 121 -17.388  -4.042   1.233
  900    HB3  TYR 121           HB3      TYR 121 -16.290  -2.731   0.820
  901    HD1  TYR 121           HD1      TYR 121 -17.702  -5.914  -0.235
  902    HD2  TYR 121           HD2      TYR 121 -14.800  -2.934  -1.145
  903    HE1  TYR 121           HE1      TYR 121 -17.494  -6.817  -2.514
  904    HE2  TYR 121           HE2      TYR 121 -14.588  -3.829  -3.422
  905    HH   TYR 121           HH       TYR 121 -16.509  -5.410  -4.966
  906    H    GLN 122           H        GLN 122 -13.764  -2.684   2.892
  907    HA   GLN 122           HA       GLN 122 -15.487  -2.181   5.221
  908    HB2  GLN 122           HB2      GLN 122 -13.564  -3.710   5.765
  909    HB3  GLN 122           HB3      GLN 122 -12.470  -2.408   5.322
  910    HG2  GLN 122           HG2      GLN 122 -12.713  -2.515   7.715
  911    HG3  GLN 122           HG3      GLN 122 -13.420  -1.023   7.108
  912   HE21  GLN 122          HE21      GLN 122 -15.178  -0.514   8.203
  913   HE22  GLN 122          HE22      GLN 122 -16.383  -1.617   8.762
  914    H    GLU 123           H        GLU 123 -15.882  -0.088   5.556
  915    HA   GLU 123           HA       GLU 123 -15.903   2.170   5.320
  916    HB2  GLU 123           HB2      GLU 123 -12.903   1.860   5.093
  917    HB3  GLU 123           HB3      GLU 123 -13.761   3.352   5.451
  918    HG2  GLU 123           HG2      GLU 123 -13.781   0.895   7.186
  919    HG3  GLU 123           HG3      GLU 123 -12.765   2.309   7.442
  920    H    GLY 124           H        GLY 124 -16.376   0.726   2.956
  921    HA2  GLY 124           HA2      GLY 124 -16.394   2.668   1.020
  922    HA3  GLY 124           HA3      GLY 124 -14.869   1.826   0.785
  Start of MODEL    7
    1    H1   SER   1           HT1      SER   1  32.106  26.570  -3.647
    2    H2   SER   1           HT2      SER   1  33.656  25.898  -3.580
    3    H3   SER   1           HT3      SER   1  33.352  27.396  -2.854
    4    HA   SER   1           HA       SER   1  32.240  24.776  -2.021
    5    HB2  SER   1           HB2      SER   1  33.681  26.205   0.018
    6    HB3  SER   1           HB3      SER   1  34.020  24.611  -0.663
    7    HG   SER   1           HG       SER   1  34.716  26.481  -2.433
    8    H    GLU   2           H        GLU   2  31.490  27.920  -2.468
    9    HA   GLU   2           HA       GLU   2  30.325  28.715  -0.026
   10    HB2  GLU   2           HB2      GLU   2  29.773  29.535  -2.878
   11    HB3  GLU   2           HB3      GLU   2  28.973  30.277  -1.498
   12    HG2  GLU   2           HG2      GLU   2  31.053  31.102  -0.651
   13    HG3  GLU   2           HG3      GLU   2  31.958  30.205  -1.867
   14    H    PHE   3           H        PHE   3  29.052  26.907  -2.770
   15    HA   PHE   3           HA       PHE   3  26.654  26.309  -1.172
   16    HB2  PHE   3           HB2      PHE   3  26.788  26.706  -4.173
   17    HB3  PHE   3           HB3      PHE   3  25.365  26.172  -3.288
   18    HD1  PHE   3           HD1      PHE   3  27.350  28.988  -4.338
   19    HD2  PHE   3           HD2      PHE   3  24.272  27.737  -1.677
   20    HE1  PHE   3           HE1      PHE   3  26.687  31.335  -4.008
   21    HE2  PHE   3           HE2      PHE   3  23.604  30.081  -1.343
   22    HZ   PHE   3           HZ       PHE   3  24.811  31.884  -2.508
   23    H    GLY   4           H        GLY   4  25.822  24.197  -1.354
   24    HA2  GLY   4           HA2      GLY   4  27.256  22.278  -3.008
   25    HA3  GLY   4           HA3      GLY   4  27.418  22.068  -1.270
   26    H    SER   5           H        SER   5  26.331  20.087  -2.851
   27    HA   SER   5           HA       SER   5  23.479  20.213  -2.909
   28    HB2  SER   5           HB2      SER   5  23.583  17.886  -3.596
   29    HB3  SER   5           HB3      SER   5  24.828  18.796  -4.448
   30    HG   SER   5           HG       SER   5  25.621  17.695  -2.043
   31    H    MET   6           H        MET   6  22.062  18.717  -1.729
   32    HA   MET   6           HA       MET   6  23.056  18.108   0.974
   33    HB2  MET   6           HB2      MET   6  20.403  19.331   0.198
   34    HB3  MET   6           HB3      MET   6  20.742  18.675   1.793
   35    HG2  MET   6           HG2      MET   6  22.470  20.316   2.149
   36    HG3  MET   6           HG3      MET   6  22.282  20.916   0.503
   37    HE1  MET   6           HE1      MET   6  19.168  20.256   3.306
   38    HE2  MET   6           HE2      MET   6  19.769  21.666   4.175
   39    HE3  MET   6           HE3      MET   6  20.844  20.306   3.852
   40    H    ALA   7           H        ALA   7  22.196  16.257   1.965
   41    HA   ALA   7           HA       ALA   7  20.316  14.617   0.468
   42    HB1  ALA   7           HB1      ALA   7  23.064  13.595   1.186
   43    HB2  ALA   7           HB2      ALA   7  22.511  13.989  -0.442
   44    HB3  ALA   7           HB3      ALA   7  21.765  12.661   0.447
   45    H    GLY   8           H        GLY   8  19.483  12.821   1.716
   46    HA2  GLY   8           HA2      GLY   8  20.206  12.481   4.462
   47    HA3  GLY   8           HA3      GLY   8  18.732  13.426   4.288
   48    H    ASN   9           H        ASN   9  18.394  11.190   5.637
   49    HA   ASN   9           HA       ASN   9  17.405   9.196   3.713
   50    HB2  ASN   9           HB2      ASN   9  18.012   8.865   6.663
   51    HB3  ASN   9           HB3      ASN   9  17.433   7.595   5.590
   52   HD21  ASN   9          HD21      ASN   9  18.869   7.541   3.476
   53   HD22  ASN   9          HD22      ASN   9  20.564   7.450   3.791
   54    H    CYS  10           H        CYS  10  15.283   8.618   3.686
   55    HA   CYS  10           HA       CYS  10  13.508   9.939   5.628
   56    HB2  CYS  10           HB2      CYS  10  13.357  11.051   3.441
   57    HB3  CYS  10           HB3      CYS  10  12.995   9.508   2.675
   58    HG   CYS  10           HG       CYS  10  10.496  10.174   2.704
   59    H    GLY  11           H        GLY  11  12.199   8.596   6.712
   60    HA2  GLY  11           HA2      GLY  11  11.390   6.071   5.474
   61    HA3  GLY  11           HA3      GLY  11  12.272   5.985   6.994
   62    H    ALA  12           H        ALA  12   9.619   5.024   6.547
   63    HA   ALA  12           HA       ALA  12   8.274   6.451   8.683
   64    HB1  ALA  12           HB1      ALA  12   7.240   7.724   7.069
   65    HB2  ALA  12           HB2      ALA  12   6.118   6.369   7.192
   66    HB3  ALA  12           HB3      ALA  12   7.281   6.432   5.869
   67    H    ARG  13           H        ARG  13   6.441   5.270   9.530
   68    HA   ARG  13           HA       ARG  13   5.371   3.423  10.279
   69    HB2  ARG  13           HB2      ARG  13   5.419   3.159   7.474
   70    HB3  ARG  13           HB3      ARG  13   5.827   1.575   8.114
   71    HG2  ARG  13           HG2      ARG  13   3.717   1.186   8.686
   72    HG3  ARG  13           HG3      ARG  13   3.599   2.722   9.547
   73    HD2  ARG  13           HD2      ARG  13   3.548   2.789   6.578
   74    HD3  ARG  13           HD3      ARG  13   2.120   2.173   7.409
   75    HE   ARG  13           HE       ARG  13   2.766   4.539   8.666
   76   HH11  ARG  13          HH11      ARG  13   1.744   6.511   8.163
   77   HH12  ARG  13          HH12      ARG  13   1.038   6.734   6.596
   78   HH21  ARG  13          HH21      ARG  13   1.914   3.550   5.434
   79   HH22  ARG  13          HH22      ARG  13   1.133   5.046   5.043
   80    H    GLY  14           H        GLY  14   5.947   0.653   9.741
   81    HA2  GLY  14           HA2      GLY  14   7.605  -0.977  10.108
   82    HA3  GLY  14           HA3      GLY  14   8.733   0.304  10.535
   83    H    ALA  15           H        ALA  15   8.971  -1.635  12.172
   84    HA   ALA  15           HA       ALA  15   8.975  -2.267  14.345
   85    HB1  ALA  15           HB1      ALA  15   9.387  -0.153  15.157
   86    HB2  ALA  15           HB2      ALA  15   7.890  -0.564  15.995
   87    HB3  ALA  15           HB3      ALA  15   7.848   0.489  14.581
   88    H    LEU  16           H        LEU  16   5.929  -0.562  14.784
   89    HA   LEU  16           HA       LEU  16   4.622  -3.175  15.156
   90    HB2  LEU  16           HB2      LEU  16   4.699  -1.795  17.175
   91    HB3  LEU  16           HB3      LEU  16   3.930  -0.473  16.322
   92    HG   LEU  16           HG       LEU  16   1.889  -1.849  16.062
   93   HD11  LEU  16          HD11      LEU  16   3.658  -3.897  17.191
   94   HD12  LEU  16          HD12      LEU  16   2.225  -4.062  16.175
   95   HD13  LEU  16          HD13      LEU  16   2.052  -3.828  17.916
   96   HD21  LEU  16          HD21      LEU  16   1.182  -1.730  18.398
   97   HD22  LEU  16          HD22      LEU  16   2.099  -0.297  17.931
   98   HD23  LEU  16          HD23      LEU  16   2.863  -1.556  18.901
   99    H    SER  17           H        SER  17   3.076  -3.741  13.752
  100    HA   SER  17           HA       SER  17   2.357  -1.983  11.607
  101    HB2  SER  17           HB2      SER  17   0.784  -4.002  11.099
  102    HB3  SER  17           HB3      SER  17   2.533  -4.213  10.957
  103    HG   SER  17           HG       SER  17   0.772  -5.423  12.641
  104    H    ALA  18           H        ALA  18   0.984  -0.363  11.942
  105    HA   ALA  18           HA       ALA  18  -1.220  -0.618  13.825
  106    HB1  ALA  18           HB1      ALA  18   0.175   1.435  13.751
  107    HB2  ALA  18           HB2      ALA  18  -1.545   1.745  13.519
  108    HB3  ALA  18           HB3      ALA  18  -0.453   1.759  12.134
  109    H    HIS  19           H        HIS  19  -0.686  -1.274  10.628
  110    HA   HIS  19           HA       HIS  19  -3.437  -0.694   9.803
  111    HB2  HIS  19           HB2      HIS  19  -0.980  -1.360   8.174
  112    HB3  HIS  19           HB3      HIS  19  -2.594  -1.193   7.492
  113    HD2  HIS  19           HD2      HIS  19  -3.429   1.368   7.041
  114    HE1  HIS  19           HE1      HIS  19  -0.029   3.327   8.579
  115    H    THR  20           H        THR  20  -2.459  -3.008  11.517
  116    HA   THR  20           HA       THR  20  -2.642  -5.363   9.925
  117    HB   THR  20           HB       THR  20  -3.108  -5.107  12.904
  118    HG1  THR  20           HG1      THR  20  -1.065  -4.482  12.824
  119   HG21  THR  20          HG21      THR  20  -2.721  -7.401  13.068
  120   HG22  THR  20          HG22      THR  20  -1.958  -7.486  11.480
  121   HG23  THR  20          HG23      THR  20  -3.705  -7.275  11.608
  122    H    LEU  21           H        LEU  21  -4.403  -6.182   9.002
  123    HA   LEU  21           HA       LEU  21  -6.841  -6.618  10.393
  124    HB2  LEU  21           HB2      LEU  21  -6.646  -4.114   9.149
  125    HB3  LEU  21           HB3      LEU  21  -7.621  -5.088   8.067
  126    HG   LEU  21           HG       LEU  21  -8.453  -5.332  10.857
  127   HD11  LEU  21          HD11      LEU  21  -8.488  -2.635   9.521
  128   HD12  LEU  21          HD12      LEU  21  -7.774  -3.061  11.078
  129   HD13  LEU  21          HD13      LEU  21  -9.526  -3.074  10.878
  130   HD21  LEU  21          HD21      LEU  21 -10.652  -4.879   9.837
  131   HD22  LEU  21          HD22      LEU  21  -9.783  -6.179   9.023
  132   HD23  LEU  21          HD23      LEU  21  -9.853  -4.574   8.294
  133    H    LEU  22           H        LEU  22  -8.445  -7.761   8.989
  134    HA   LEU  22           HA       LEU  22  -7.163  -9.745   7.447
  135    HB2  LEU  22           HB2      LEU  22  -9.200 -10.183   8.680
  136    HB3  LEU  22           HB3      LEU  22 -10.085  -9.045   7.684
  137    HG   LEU  22           HG       LEU  22  -9.720 -10.506   5.720
  138   HD11  LEU  22          HD11      LEU  22  -9.028 -12.902   6.311
  139   HD12  LEU  22          HD12      LEU  22  -8.313 -12.195   7.761
  140   HD13  LEU  22          HD13      LEU  22  -7.758 -11.688   6.163
  141   HD21  LEU  22          HD21      LEU  22 -11.795 -10.726   6.864
  142   HD22  LEU  22          HD22      LEU  22 -11.061 -11.706   8.134
  143   HD23  LEU  22          HD23      LEU  22 -11.221 -12.354   6.502
  144    H    PHE  23           H        PHE  23  -9.330  -7.093   6.367
  145    HA   PHE  23           HA       PHE  23  -8.909  -7.788   3.591
  146    HB2  PHE  23           HB2      PHE  23 -10.374  -5.497   4.910
  147    HB3  PHE  23           HB3      PHE  23 -10.267  -5.702   3.163
  148    HD1  PHE  23           HD1      PHE  23 -11.828  -6.855   6.233
  149    HD2  PHE  23           HD2      PHE  23 -11.374  -7.595   2.064
  150    HE1  PHE  23           HE1      PHE  23 -13.789  -8.338   6.285
  151    HE2  PHE  23           HE2      PHE  23 -13.336  -9.078   2.111
  152    HZ   PHE  23           HZ       PHE  23 -14.545  -9.451   4.224
  153    H    ASP  24           H        ASP  24  -7.789  -5.380   5.829
  154    HA   ASP  24           HA       ASP  24  -5.954  -4.340   3.791
  155    HB2  ASP  24           HB2      ASP  24  -5.712  -2.359   5.433
  156    HB3  ASP  24           HB3      ASP  24  -7.153  -2.441   4.428
  157    H    LEU  25           H        LEU  25  -4.765  -6.306   4.329
  158    HA   LEU  25           HA       LEU  25  -3.633  -7.056   6.692
  159    HB2  LEU  25           HB2      LEU  25  -2.329  -7.008   3.968
  160    HB3  LEU  25           HB3      LEU  25  -1.743  -7.932   5.338
  161    HG   LEU  25           HG       LEU  25  -4.443  -8.325   4.053
  162   HD11  LEU  25          HD11      LEU  25  -1.877  -9.854   3.701
  163   HD12  LEU  25          HD12      LEU  25  -2.758  -8.948   2.470
  164   HD13  LEU  25          HD13      LEU  25  -3.459 -10.412   3.160
  165   HD21  LEU  25          HD21      LEU  25  -3.869 -10.618   5.363
  166   HD22  LEU  25          HD22      LEU  25  -4.830  -9.302   6.041
  167   HD23  LEU  25          HD23      LEU  25  -3.114  -9.433   6.428
  168    HA   PRO  26           HA       PRO  26  -0.784  -4.256   8.581
  169    HB2  PRO  26           HB2      PRO  26   1.580  -5.809   8.003
  170    HB3  PRO  26           HB3      PRO  26   0.728  -5.624   9.534
  171    HG2  PRO  26           HG2      PRO  26   0.555  -7.781   7.541
  172    HG3  PRO  26           HG3      PRO  26   0.130  -7.801   9.262
  173    HD2  PRO  26           HD2      PRO  26  -1.738  -7.883   7.331
  174    HD3  PRO  26           HD3      PRO  26  -2.015  -7.031   8.863
  175    HA   PRO  27           HA       PRO  27   1.168  -1.376   5.919
  176    HB2  PRO  27           HB2      PRO  27   3.678  -1.782   7.474
  177    HB3  PRO  27           HB3      PRO  27   2.863  -0.279   7.005
  178    HG2  PRO  27           HG2      PRO  27   2.635  -1.207   9.468
  179    HG3  PRO  27           HG3      PRO  27   1.240  -0.493   8.639
  180    HD2  PRO  27           HD2      PRO  27   1.845  -3.362   9.203
  181    HD3  PRO  27           HD3      PRO  27   0.282  -2.526   9.145
  182    H    ALA  28           H        ALA  28   2.451  -4.524   6.125
  183    HA   ALA  28           HA       ALA  28   4.744  -4.410   4.570
  184    HB1  ALA  28           HB1      ALA  28   3.735  -6.779   3.808
  185    HB2  ALA  28           HB2      ALA  28   2.729  -6.473   5.223
  186    HB3  ALA  28           HB3      ALA  28   4.485  -6.511   5.381
  187    H    LEU  29           H        LEU  29   1.328  -4.388   3.582
  188    HA   LEU  29           HA       LEU  29   2.259  -4.128   0.805
  189    HB2  LEU  29           HB2      LEU  29   0.437  -5.874   1.736
  190    HB3  LEU  29           HB3      LEU  29  -0.618  -4.539   1.303
  191    HG   LEU  29           HG       LEU  29   0.214  -4.575  -0.982
  192   HD11  LEU  29          HD11      LEU  29   1.606  -6.959  -1.215
  193   HD12  LEU  29          HD12      LEU  29   2.291  -6.203   0.224
  194   HD13  LEU  29          HD13      LEU  29   2.284  -5.335  -1.311
  195   HD21  LEU  29          HD21      LEU  29  -0.308  -7.314  -1.110
  196   HD22  LEU  29          HD22      LEU  29  -1.462  -5.994  -1.288
  197   HD23  LEU  29          HD23      LEU  29  -1.201  -6.730   0.294
  198    H    LEU  30           H        LEU  30  -0.798  -3.031   2.291
  199    HA   LEU  30           HA       LEU  30  -0.992  -0.738   0.684
  200    HB2  LEU  30           HB2      LEU  30  -2.922  -1.779   1.791
  201    HB3  LEU  30           HB3      LEU  30  -2.284  -1.314   3.355
  202    HG   LEU  30           HG       LEU  30  -2.552   1.068   2.720
  203   HD11  LEU  30          HD11      LEU  30  -4.163   1.438   0.761
  204   HD12  LEU  30          HD12      LEU  30  -3.635  -0.154   0.215
  205   HD13  LEU  30          HD13      LEU  30  -2.460   1.148   0.402
  206   HD21  LEU  30          HD21      LEU  30  -5.270   0.329   2.294
  207   HD22  LEU  30          HD22      LEU  30  -4.500   0.919   3.767
  208   HD23  LEU  30          HD23      LEU  30  -4.536  -0.810   3.424
  209    H    GLY  31           H        GLY  31   0.090  -0.995   4.088
  210    HA2  GLY  31           HA2      GLY  31   0.376   1.760   4.538
  211    HA3  GLY  31           HA3      GLY  31   1.212   0.500   5.422
  212    H    GLU  32           H        GLU  32   2.906  -0.578   3.639
  213    HA   GLU  32           HA       GLU  32   4.952   1.381   3.492
  214    HB2  GLU  32           HB2      GLU  32   5.359  -0.987   3.965
  215    HB3  GLU  32           HB3      GLU  32   4.838  -1.407   2.340
  216    HG2  GLU  32           HG2      GLU  32   7.188  -1.466   2.319
  217    HG3  GLU  32           HG3      GLU  32   6.727   0.009   1.474
  218    H    LEU  33           H        LEU  33   2.964  -0.193   0.979
  219    HA   LEU  33           HA       LEU  33   4.378   0.982  -1.175
  220    HB2  LEU  33           HB2      LEU  33   1.589  -0.181  -1.069
  221    HB3  LEU  33           HB3      LEU  33   2.370   0.384  -2.543
  222    HG   LEU  33           HG       LEU  33   3.451  -1.824  -0.790
  223   HD11  LEU  33          HD11      LEU  33   2.670  -3.362  -2.477
  224   HD12  LEU  33          HD12      LEU  33   2.004  -2.033  -3.424
  225   HD13  LEU  33          HD13      LEU  33   1.312  -2.427  -1.851
  226   HD21  LEU  33          HD21      LEU  33   5.318  -1.198  -1.904
  227   HD22  LEU  33          HD22      LEU  33   4.417  -0.428  -3.209
  228   HD23  LEU  33          HD23      LEU  33   4.599  -2.182  -3.178
  229    H    CYS  34           H        CYS  34   1.507   2.061   0.631
  230    HA   CYS  34           HA       CYS  34   0.992   4.231  -1.145
  231    HB2  CYS  34           HB2      CYS  34  -0.637   4.987   0.416
  232    HB3  CYS  34           HB3      CYS  34  -0.703   3.228   0.425
  233    HG   CYS  34           HG       CYS  34   1.018   3.185   2.796
  234    H    ALA  35           H        ALA  35   3.040   3.836   1.669
  235    HA   ALA  35           HA       ALA  35   3.470   6.684   1.957
  236    HB1  ALA  35           HB1      ALA  35   4.074   6.145   4.017
  237    HB2  ALA  35           HB2      ALA  35   5.375   5.117   3.415
  238    HB3  ALA  35           HB3      ALA  35   3.754   4.454   3.627
  239    H    VAL  36           H        VAL  36   5.620   3.921   1.207
  240    HA   VAL  36           HA       VAL  36   7.852   5.545   0.628
  241    HB   VAL  36           HB       VAL  36   7.272   2.656  -0.023
  242   HG11  VAL  36          HG11      VAL  36   9.941   2.808  -0.279
  243   HG12  VAL  36          HG12      VAL  36   9.507   4.396  -0.913
  244   HG13  VAL  36          HG13      VAL  36   8.841   2.940  -1.651
  245   HG21  VAL  36          HG21      VAL  36   9.288   3.851   1.863
  246   HG22  VAL  36          HG22      VAL  36   8.707   2.188   1.791
  247   HG23  VAL  36          HG23      VAL  36   7.635   3.474   2.346
  248    H    LEU  37           H        LEU  37   5.458   4.079  -1.595
  249    HA   LEU  37           HA       LEU  37   6.836   5.028  -3.910
  250    HB2  LEU  37           HB2      LEU  37   3.977   4.126  -3.636
  251    HB3  LEU  37           HB3      LEU  37   4.790   4.448  -5.153
  252    HG   LEU  37           HG       LEU  37   5.546   2.278  -3.197
  253   HD11  LEU  37          HD11      LEU  37   4.028   2.263  -5.785
  254   HD12  LEU  37          HD12      LEU  37   3.510   1.667  -4.210
  255   HD13  LEU  37          HD13      LEU  37   4.777   0.822  -5.098
  256   HD21  LEU  37          HD21      LEU  37   6.860   3.450  -5.543
  257   HD22  LEU  37          HD22      LEU  37   6.713   1.693  -5.585
  258   HD23  LEU  37          HD23      LEU  37   7.530   2.477  -4.234
  259    H    ASP  38           H        ASP  38   4.708   6.509  -1.675
  260    HA   ASP  38           HA       ASP  38   3.499   8.451  -3.284
  261    HB2  ASP  38           HB2      ASP  38   2.783   8.095  -0.980
  262    HB3  ASP  38           HB3      ASP  38   4.355   8.615  -0.380
  263    H    SER  39           H        SER  39   6.659   8.357  -1.748
  264    HA   SER  39           HA       SER  39   7.328  11.030  -2.688
  265    HB2  SER  39           HB2      SER  39   8.968   8.999  -1.154
  266    HB3  SER  39           HB3      SER  39   9.481  10.643  -1.524
  267    HG   SER  39           HG       SER  39   7.036  10.624  -0.369
  268    H    CYS  40           H        CYS  40   7.051   8.250  -4.236
  269    HA   CYS  40           HA       CYS  40   9.550   7.838  -5.490
  270    HB2  CYS  40           HB2      CYS  40   7.781   6.138  -5.463
  271    HB3  CYS  40           HB3      CYS  40   6.779   7.159  -6.498
  272    HG   CYS  40           HG       CYS  40   7.849   5.029  -7.982
  273    H    ASP  41           H        ASP  41  10.367   8.526  -7.410
  274    HA   ASP  41           HA       ASP  41   8.913  10.621  -8.854
  275    HB2  ASP  41           HB2      ASP  41  10.697  11.502  -7.192
  276    HB3  ASP  41           HB3      ASP  41  11.869  10.873  -8.346
  277    H    GLY  42           H        GLY  42   8.884   8.125  -9.759
  278    HA2  GLY  42           HA2      GLY  42   9.121   7.277 -11.945
  279    HA3  GLY  42           HA3      GLY  42  10.522   8.310 -12.168
  280    H    ALA  43           H        ALA  43  11.296   7.105  -9.329
  281    HA   ALA  43           HA       ALA  43  13.184   5.258 -10.316
  282    HB1  ALA  43           HB1      ALA  43  13.689   4.770  -7.996
  283    HB2  ALA  43           HB2      ALA  43  12.185   5.533  -7.482
  284    HB3  ALA  43           HB3      ALA  43  13.463   6.506  -8.210
  285    H    LEU  44           H        LEU  44  10.077   4.795  -8.707
  286    HA   LEU  44           HA       LEU  44  10.113   1.977  -9.566
  287    HB2  LEU  44           HB2      LEU  44   8.794   3.203  -7.127
  288    HB3  LEU  44           HB3      LEU  44   8.522   1.560  -7.669
  289    HG   LEU  44           HG       LEU  44  11.254   2.605  -6.900
  290   HD11  LEU  44          HD11      LEU  44   9.300   1.016  -5.246
  291   HD12  LEU  44          HD12      LEU  44   9.780   2.691  -4.966
  292   HD13  LEU  44          HD13      LEU  44  10.966   1.395  -4.806
  293   HD21  LEU  44          HD21      LEU  44  11.688   0.133  -6.684
  294   HD22  LEU  44          HD22      LEU  44  11.451   0.726  -8.327
  295   HD23  LEU  44          HD23      LEU  44  10.147  -0.128  -7.500
  296    H    GLY  45           H        GLY  45   8.518   5.001  -9.564
  297    HA2  GLY  45           HA2      GLY  45   6.813   5.767 -10.913
  298    HA3  GLY  45           HA3      GLY  45   6.638   4.139 -11.553
  299    H    TRP  46           H        TRP  46   5.224   6.505  -9.585
  300    HA   TRP  46           HA       TRP  46   3.883   5.029  -7.656
  301    HB2  TRP  46           HB2      TRP  46   2.015   6.768  -7.921
  302    HB3  TRP  46           HB3      TRP  46   3.629   7.348  -7.480
  303    HD1  TRP  46           HD1      TRP  46   1.053   7.463 -10.296
  304    HE1  TRP  46           HE1      TRP  46   1.724   9.310 -11.962
  305    HE3  TRP  46           HE3      TRP  46   5.676   8.598  -8.431
  306    HZ2  TRP  46           HZ2      TRP  46   3.922  11.013 -12.424
  307    HZ3  TRP  46           HZ3      TRP  46   6.994  10.350  -9.541
  308    HH2  TRP  46           HH2      TRP  46   6.137  11.531 -11.496
  309    H    ARG  47           H        ARG  47   2.941   5.564 -11.043
  310    HA   ARG  47           HA       ARG  47   0.651   3.809 -10.777
  311    HB2  ARG  47           HB2      ARG  47   0.845   4.141 -13.450
  312    HB3  ARG  47           HB3      ARG  47  -0.002   5.253 -12.389
  313    HG2  ARG  47           HG2      ARG  47   1.295   6.583 -13.793
  314    HG3  ARG  47           HG3      ARG  47   2.179   6.557 -12.265
  315    HD2  ARG  47           HD2      ARG  47   3.829   6.233 -13.892
  316    HD3  ARG  47           HD3      ARG  47   3.491   4.607 -13.305
  317    HE   ARG  47           HE       ARG  47   2.596   4.067 -15.358
  318   HH11  ARG  47          HH11      ARG  47   2.234   4.405 -17.587
  319   HH12  ARG  47          HH12      ARG  47   2.371   6.006 -18.241
  320   HH21  ARG  47          HH21      ARG  47   3.191   7.498 -15.184
  321   HH22  ARG  47          HH22      ARG  47   2.917   7.766 -16.872
  322    H    GLY  48           H        GLY  48   3.856   3.153 -10.966
  323    HA2  GLY  48           HA2      GLY  48   4.115   1.372 -13.117
  324    HA3  GLY  48           HA3      GLY  48   5.073   1.325 -11.648
  325    H    LEU  49           H        LEU  49   3.155   0.685  -9.762
  326    HA   LEU  49           HA       LEU  49   2.861  -2.107 -10.230
  327    HB2  LEU  49           HB2      LEU  49   1.707  -0.378  -8.040
  328    HB3  LEU  49           HB3      LEU  49   1.722  -2.130  -8.043
  329    HG   LEU  49           HG       LEU  49   4.161  -0.335  -7.931
  330   HD11  LEU  49          HD11      LEU  49   4.407  -1.249  -5.675
  331   HD12  LEU  49          HD12      LEU  49   2.884  -2.119  -5.862
  332   HD13  LEU  49          HD13      LEU  49   2.899  -0.354  -5.859
  333   HD21  LEU  49          HD21      LEU  49   3.984  -3.344  -7.777
  334   HD22  LEU  49          HD22      LEU  49   5.443  -2.364  -7.634
  335   HD23  LEU  49          HD23      LEU  49   4.572  -2.430  -9.165
  336    H    ALA  50           H        ALA  50   0.574   0.616 -10.124
  337    HA   ALA  50           HA       ALA  50  -1.783  -0.905 -10.468
  338    HB1  ALA  50           HB1      ALA  50  -1.825   1.381  -9.646
  339    HB2  ALA  50           HB2      ALA  50  -2.846   1.208 -11.075
  340    HB3  ALA  50           HB3      ALA  50  -1.258   1.965 -11.213
  341    H    GLU  51           H        GLU  51   0.319   0.698 -12.802
  342    HA   GLU  51           HA       GLU  51  -1.254   0.312 -15.090
  343    HB2  GLU  51           HB2      GLU  51   0.637   1.904 -14.979
  344    HB3  GLU  51           HB3      GLU  51   1.757   0.549 -14.883
  345    HG2  GLU  51           HG2      GLU  51   1.019  -0.196 -17.110
  346    HG3  GLU  51           HG3      GLU  51  -0.036   1.213 -17.207
  347    H    ARG  52           H        ARG  52   1.238  -1.651 -13.569
  348    HA   ARG  52           HA       ARG  52   1.514  -3.591 -15.570
  349    HB2  ARG  52           HB2      ARG  52   2.628  -3.110 -13.081
  350    HB3  ARG  52           HB3      ARG  52   1.783  -4.634 -12.855
  351    HG2  ARG  52           HG2      ARG  52   3.579  -5.615 -13.706
  352    HG3  ARG  52           HG3      ARG  52   3.085  -4.960 -15.268
  353    HD2  ARG  52           HD2      ARG  52   4.820  -3.490 -13.291
  354    HD3  ARG  52           HD3      ARG  52   5.449  -4.451 -14.631
  355    HE   ARG  52           HE       ARG  52   4.104  -1.875 -14.796
  356   HH11  ARG  52          HH11      ARG  52   4.265  -0.780 -16.788
  357   HH12  ARG  52          HH12      ARG  52   4.892  -1.612 -18.174
  358   HH21  ARG  52          HH21      ARG  52   5.425  -4.628 -16.480
  359   HH22  ARG  52          HH22      ARG  52   5.553  -3.804 -17.997
  360    H    LEU  53           H        LEU  53  -0.658  -3.449 -12.750
  361    HA   LEU  53           HA       LEU  53  -1.844  -5.988 -13.290
  362    HB2  LEU  53           HB2      LEU  53  -1.886  -5.008 -11.047
  363    HB3  LEU  53           HB3      LEU  53  -2.890  -3.690 -11.630
  364    HG   LEU  53           HG       LEU  53  -4.696  -5.299 -12.131
  365   HD11  LEU  53          HD11      LEU  53  -2.676  -7.263 -11.107
  366   HD12  LEU  53          HD12      LEU  53  -3.645  -7.330 -12.581
  367   HD13  LEU  53          HD13      LEU  53  -4.407  -7.592 -11.011
  368   HD21  LEU  53          HD21      LEU  53  -5.422  -4.813 -10.095
  369   HD22  LEU  53          HD22      LEU  53  -3.769  -4.478  -9.579
  370   HD23  LEU  53          HD23      LEU  53  -4.427  -6.106  -9.425
  371    H    SER  54           H        SER  54  -2.847  -2.637 -13.983
  372    HA   SER  54           HA       SER  54  -4.445  -3.628 -16.210
  373    HB2  SER  54           HB2      SER  54  -5.637  -1.962 -13.979
  374    HB3  SER  54           HB3      SER  54  -6.432  -2.294 -15.518
  375    HG   SER  54           HG       SER  54  -5.559  -4.586 -14.395
  376    H    SER  55           H        SER  55  -4.546  -2.193 -17.916
  377    HA   SER  55           HA       SER  55  -3.375   0.469 -17.433
  378    HB2  SER  55           HB2      SER  55  -2.960  -1.352 -19.811
  379    HB3  SER  55           HB3      SER  55  -2.437   0.329 -19.753
  380    HG   SER  55           HG       SER  55  -1.654  -1.366 -17.668
  381    H    SER  56           H        SER  56  -4.727   2.080 -17.854
  382    HA   SER  56           HA       SER  56  -6.303   2.133 -20.248
  383    HB2  SER  56           HB2      SER  56  -8.490   2.367 -19.203
  384    HB3  SER  56           HB3      SER  56  -7.780   0.825 -18.729
  385    HG   SER  56           HG       SER  56  -8.239   1.519 -16.794
  386    H    TRP  57           H        TRP  57  -7.325   4.247 -20.573
  387    HA   TRP  57           HA       TRP  57  -5.635   6.357 -19.707
  388    HB2  TRP  57           HB2      TRP  57  -8.215   6.321 -21.268
  389    HB3  TRP  57           HB3      TRP  57  -7.360   7.813 -20.889
  390    HD1  TRP  57           HD1      TRP  57  -5.091   8.298 -22.191
  391    HE1  TRP  57           HE1      TRP  57  -4.071   7.292 -24.329
  392    HE3  TRP  57           HE3      TRP  57  -8.009   4.115 -22.601
  393    HZ2  TRP  57           HZ2      TRP  57  -4.452   5.030 -25.973
  394    HZ3  TRP  57           HZ3      TRP  57  -7.616   2.585 -24.485
  395    HH2  TRP  57           HH2      TRP  57  -5.874   3.034 -26.136
  396    H    LEU  58           H        LEU  58  -8.886   5.343 -18.788
  397    HA   LEU  58           HA       LEU  58  -9.512   7.591 -17.200
  398    HB2  LEU  58           HB2      LEU  58 -10.540   4.760 -17.163
  399    HB3  LEU  58           HB3      LEU  58 -11.190   6.029 -16.142
  400    HG   LEU  58           HG       LEU  58 -11.156   6.152 -19.157
  401   HD11  LEU  58          HD11      LEU  58 -13.378   5.351 -17.285
  402   HD12  LEU  58          HD12      LEU  58 -12.563   4.314 -18.456
  403   HD13  LEU  58          HD13      LEU  58 -13.561   5.657 -19.012
  404   HD21  LEU  58          HD21      LEU  58 -13.112   7.808 -18.386
  405   HD22  LEU  58          HD22      LEU  58 -11.442   8.330 -18.610
  406   HD23  LEU  58          HD23      LEU  58 -12.040   7.960 -16.994
  407    H    ASP  59           H        ASP  59  -7.965   4.508 -16.433
  408    HA   ASP  59           HA       ASP  59  -7.957   4.795 -13.633
  409    HB2  ASP  59           HB2      ASP  59  -7.551   2.652 -14.780
  410    HB3  ASP  59           HB3      ASP  59  -6.002   3.262 -15.354
  411    H    VAL  60           H        VAL  60  -5.471   5.651 -16.049
  412    HA   VAL  60           HA       VAL  60  -3.612   6.524 -14.076
  413    HB   VAL  60           HB       VAL  60  -2.319   7.485 -15.924
  414   HG11  VAL  60          HG11      VAL  60  -3.237   4.819 -16.898
  415   HG12  VAL  60          HG12      VAL  60  -2.486   4.955 -15.308
  416   HG13  VAL  60          HG13      VAL  60  -1.601   5.460 -16.748
  417   HG21  VAL  60          HG21      VAL  60  -3.176   8.013 -17.913
  418   HG22  VAL  60          HG22      VAL  60  -4.767   7.687 -17.224
  419   HG23  VAL  60          HG23      VAL  60  -3.907   6.419 -18.096
  420    H    ASP  61           H        ASP  61  -6.284   8.068 -15.628
  421    HA   ASP  61           HA       ASP  61  -5.499  10.760 -15.367
  422    HB2  ASP  61           HB2      ASP  61  -7.452  10.017 -16.698
  423    HB3  ASP  61           HB3      ASP  61  -8.295   9.603 -15.209
  424    H    HIS  62           H        HIS  62  -7.302   8.636 -13.172
  425    HA   HIS  62           HA       HIS  62  -7.524  10.584 -11.111
  426    HB2  HIS  62           HB2      HIS  62  -8.947   8.418 -11.587
  427    HB3  HIS  62           HB3      HIS  62  -7.752   7.659 -10.540
  428    HD2  HIS  62           HD2      HIS  62  -8.378   7.804  -7.934
  429    HE1  HIS  62           HE1      HIS  62 -11.073  11.038  -8.091
  430    H    ILE  63           H        ILE  63  -5.116   8.239 -11.988
  431    HA   ILE  63           HA       ILE  63  -3.805   7.889  -9.535
  432    HB   ILE  63           HB       ILE  63  -2.742   7.809 -12.358
  433   HG12  ILE  63          HG12      ILE  63  -3.186   5.596 -10.345
  434   HG13  ILE  63          HG13      ILE  63  -4.367   6.061 -11.575
  435   HG21  ILE  63          HG21      ILE  63  -0.999   6.411 -10.639
  436   HG22  ILE  63          HG22      ILE  63  -1.227   8.017  -9.947
  437   HG23  ILE  63          HG23      ILE  63  -0.657   7.845 -11.607
  438   HD11  ILE  63          HD11      ILE  63  -3.408   4.575 -12.902
  439   HD12  ILE  63          HD12      ILE  63  -2.059   4.353 -11.787
  440   HD13  ILE  63          HD13      ILE  63  -2.011   5.650 -12.983
  441    H    GLU  64           H        GLU  64  -3.408  10.384 -12.018
  442    HA   GLU  64           HA       GLU  64  -1.243  11.704 -10.732
  443    HB2  GLU  64           HB2      GLU  64  -3.245  12.675 -12.781
  444    HB3  GLU  64           HB3      GLU  64  -1.845  13.602 -12.259
  445    HG2  GLU  64           HG2      GLU  64  -1.707  10.890 -13.559
  446    HG3  GLU  64           HG3      GLU  64  -1.522  12.422 -14.409
  447    H    LYS  65           H        LYS  65  -4.689  11.801 -10.345
  448    HA   LYS  65           HA       LYS  65  -4.896  14.350  -9.114
  449    HB2  LYS  65           HB2      LYS  65  -6.716  11.951  -9.146
  450    HB3  LYS  65           HB3      LYS  65  -7.153  13.486  -8.406
  451    HG2  LYS  65           HG2      LYS  65  -6.929  14.610 -10.548
  452    HG3  LYS  65           HG3      LYS  65  -6.425  13.099 -11.304
  453    HD2  LYS  65           HD2      LYS  65  -8.598  12.108 -10.778
  454    HD3  LYS  65           HD3      LYS  65  -9.100  13.605 -10.005
  455    HE2  LYS  65           HE2      LYS  65  -8.864  14.791 -12.127
  456    HE3  LYS  65           HE3      LYS  65  -8.334  13.298 -12.903
  457    HZ1  LYS  65           HZ1      LYS  65 -10.446  12.862 -13.319
  458    HZ2  LYS  65           HZ2      LYS  65 -10.962  14.214 -12.444
  459    HZ3  LYS  65           HZ3      LYS  65 -10.743  12.734 -11.657
  460    H    GLU  66           H        GLU  66  -4.873  11.050  -7.627
  461    HA   GLU  66           HA       GLU  66  -4.818  12.340  -5.015
  462    HB2  GLU  66           HB2      GLU  66  -4.626   9.361  -5.223
  463    HB3  GLU  66           HB3      GLU  66  -5.395  10.365  -4.009
  464    HG2  GLU  66           HG2      GLU  66  -7.107  10.992  -5.752
  465    HG3  GLU  66           HG3      GLU  66  -6.428   9.704  -6.746
  466    H    VAL  67           H        VAL  67  -2.437  11.550  -7.178
  467    HA   VAL  67           HA       VAL  67  -0.509  10.262  -5.641
  468    HB   VAL  67           HB       VAL  67  -0.338  10.778  -8.104
  469   HG11  VAL  67          HG11      VAL  67   0.930  12.892  -8.649
  470   HG12  VAL  67          HG12      VAL  67   0.468  13.474  -7.050
  471   HG13  VAL  67          HG13      VAL  67  -0.776  13.093  -8.243
  472   HG21  VAL  67          HG21      VAL  67   2.270  11.492  -7.643
  473   HG22  VAL  67          HG22      VAL  67   1.628   9.849  -7.602
  474   HG23  VAL  67          HG23      VAL  67   1.785  10.773  -6.107
  475    H    ASP  68           H        ASP  68  -1.451  13.647  -5.646
  476    HA   ASP  68           HA       ASP  68   0.661  14.362  -3.774
  477    HB2  ASP  68           HB2      ASP  68  -1.540  15.966  -5.082
  478    HB3  ASP  68           HB3      ASP  68  -0.478  16.636  -3.845
  479    H    GLN  69           H        GLN  69  -2.253  12.876  -3.549
  480    HA   GLN  69           HA       GLN  69  -2.961  14.078  -0.960
  481    HB2  GLN  69           HB2      GLN  69  -4.604  12.306  -2.779
  482    HB3  GLN  69           HB3      GLN  69  -5.148  12.979  -1.247
  483    HG2  GLN  69           HG2      GLN  69  -4.374  14.558  -3.691
  484    HG3  GLN  69           HG3      GLN  69  -6.019  14.234  -3.145
  485   HE21  GLN  69          HE21      GLN  69  -3.793  16.559  -3.273
  486   HE22  GLN  69          HE22      GLN  69  -4.195  17.467  -1.863
  487    H    GLY  70           H        GLY  70  -0.823  11.992  -1.561
  488    HA2  GLY  70           HA2      GLY  70  -0.068  10.490   0.159
  489    HA3  GLY  70           HA3      GLY  70  -1.743  10.103   0.503
  490    H    LYS  71           H        LYS  71  -0.801  10.220  -2.809
  491    HA   LYS  71           HA       LYS  71   0.044   8.631  -4.272
  492    HB2  LYS  71           HB2      LYS  71   1.138   7.244  -2.672
  493    HB3  LYS  71           HB3      LYS  71  -0.396   6.695  -2.008
  494    HG2  LYS  71           HG2      LYS  71   0.638   4.947  -3.328
  495    HG3  LYS  71           HG3      LYS  71  -0.864   5.483  -4.082
  496    HD2  LYS  71           HD2      LYS  71   0.913   5.138  -5.748
  497    HD3  LYS  71           HD3      LYS  71   0.402   6.825  -5.679
  498    HE2  LYS  71           HE2      LYS  71   2.560   6.288  -3.849
  499    HE3  LYS  71           HE3      LYS  71   2.987   5.844  -5.496
  500    HZ1  LYS  71           HZ1      LYS  71   3.592   8.096  -5.186
  501    HZ2  LYS  71           HZ2      LYS  71   2.084   8.498  -4.528
  502    HZ3  LYS  71           HZ3      LYS  71   2.212   8.103  -6.168
  503    H    SER  72           H        SER  72  -1.003   7.715  -5.909
  504    HA   SER  72           HA       SER  72  -3.783   6.844  -5.521
  505    HB2  SER  72           HB2      SER  72  -3.429   9.186  -6.553
  506    HB3  SER  72           HB3      SER  72  -2.911   8.309  -7.983
  507    HG   SER  72           HG       SER  72  -4.941   7.244  -7.974
  508    H    GLY  73           H        GLY  73  -0.723   6.491  -7.152
  509    HA2  GLY  73           HA2      GLY  73  -1.438   4.778  -9.224
  510    HA3  GLY  73           HA3      GLY  73   0.120   4.761  -8.397
  511    H    THR  74           H        THR  74  -0.007   3.695  -6.149
  512    HA   THR  74           HA       THR  74  -1.180   1.093  -6.570
  513    HB   THR  74           HB       THR  74   0.532   2.002  -4.250
  514    HG1  THR  74           HG1      THR  74   1.239   1.898  -6.739
  515   HG21  THR  74          HG21      THR  74  -0.916  -0.320  -4.553
  516   HG22  THR  74          HG22      THR  74   0.505  -0.130  -3.529
  517   HG23  THR  74          HG23      THR  74   0.674  -0.774  -5.160
  518    H    ARG  75           H        ARG  75  -1.573   3.843  -4.396
  519    HA   ARG  75           HA       ARG  75  -3.132   2.602  -2.418
  520    HB2  ARG  75           HB2      ARG  75  -2.098   4.874  -2.215
  521    HB3  ARG  75           HB3      ARG  75  -3.320   5.482  -3.317
  522    HG2  ARG  75           HG2      ARG  75  -5.070   4.885  -1.764
  523    HG3  ARG  75           HG3      ARG  75  -3.884   4.202  -0.654
  524    HD2  ARG  75           HD2      ARG  75  -2.858   6.410  -0.409
  525    HD3  ARG  75           HD3      ARG  75  -4.055   7.085  -1.517
  526    HE   ARG  75           HE       ARG  75  -5.399   5.804   0.582
  527   HH11  ARG  75          HH11      ARG  75  -6.316   7.015   2.285
  528   HH12  ARG  75          HH12      ARG  75  -5.738   8.617   2.599
  529   HH21  ARG  75          HH21      ARG  75  -3.375   8.573   0.015
  530   HH22  ARG  75          HH22      ARG  75  -4.063   9.510   1.297
  531    H    GLU  76           H        GLU  76  -4.141   4.383  -5.338
  532    HA   GLU  76           HA       GLU  76  -6.909   4.116  -4.910
  533    HB2  GLU  76           HB2      GLU  76  -5.996   5.738  -6.479
  534    HB3  GLU  76           HB3      GLU  76  -5.374   4.447  -7.502
  535    HG2  GLU  76           HG2      GLU  76  -7.731   3.706  -7.855
  536    HG3  GLU  76           HG3      GLU  76  -8.253   5.128  -6.951
  537    H    LEU  77           H        LEU  77  -4.580   2.086  -6.611
  538    HA   LEU  77           HA       LEU  77  -6.385   0.278  -7.772
  539    HB2  LEU  77           HB2      LEU  77  -4.017   0.427  -8.394
  540    HB3  LEU  77           HB3      LEU  77  -3.555  -0.179  -6.816
  541    HG   LEU  77           HG       LEU  77  -4.693  -2.325  -7.348
  542   HD11  LEU  77          HD11      LEU  77  -4.974  -2.539  -9.973
  543   HD12  LEU  77          HD12      LEU  77  -5.355  -0.825  -9.817
  544   HD13  LEU  77          HD13      LEU  77  -6.296  -2.022  -8.928
  545   HD21  LEU  77          HD21      LEU  77  -2.253  -1.299  -8.390
  546   HD22  LEU  77          HD22      LEU  77  -2.956  -2.401  -9.576
  547   HD23  LEU  77          HD23      LEU  77  -2.651  -2.955  -7.931
  548    H    LEU  78           H        LEU  78  -4.689   0.175  -4.643
  549    HA   LEU  78           HA       LEU  78  -5.798  -2.314  -3.841
  550    HB2  LEU  78           HB2      LEU  78  -4.579  -0.091  -2.191
  551    HB3  LEU  78           HB3      LEU  78  -4.962  -1.690  -1.573
  552    HG   LEU  78           HG       LEU  78  -2.929  -1.039  -3.707
  553   HD11  LEU  78          HD11      LEU  78  -1.316  -1.858  -2.038
  554   HD12  LEU  78          HD12      LEU  78  -2.625  -1.956  -0.860
  555   HD13  LEU  78          HD13      LEU  78  -2.156  -0.393  -1.532
  556   HD21  LEU  78          HD21      LEU  78  -2.503  -3.627  -2.861
  557   HD22  LEU  78          HD22      LEU  78  -3.245  -3.141  -4.386
  558   HD23  LEU  78          HD23      LEU  78  -4.259  -3.525  -2.995
  559    H    TRP  79           H        TRP  79  -6.758   1.038  -3.317
  560    HA   TRP  79           HA       TRP  79  -8.916   0.383  -1.540
  561    HB2  TRP  79           HB2      TRP  79  -7.931   2.904  -2.808
  562    HB3  TRP  79           HB3      TRP  79  -9.528   2.870  -2.070
  563    HD1  TRP  79           HD1      TRP  79  -5.849   2.976  -1.209
  564    HE1  TRP  79           HE1      TRP  79  -5.581   3.241   1.338
  565    HE3  TRP  79           HE3      TRP  79 -10.702   2.215   0.201
  566    HZ2  TRP  79           HZ2      TRP  79  -7.214   3.143   3.642
  567    HZ3  TRP  79           HZ3      TRP  79 -11.267   2.320   2.593
  568    HH2  TRP  79           HH2      TRP  79  -9.557   2.773   4.277
  569    H    SER  80           H        SER  80  -8.664   0.028  -4.839
  570    HA   SER  80           HA       SER  80 -11.073   1.045  -5.827
  571    HB2  SER  80           HB2      SER  80  -9.449  -1.340  -6.720
  572    HB3  SER  80           HB3      SER  80 -10.831  -0.713  -7.615
  573    HG   SER  80           HG       SER  80  -8.706   0.988  -6.868
  574    H    TRP  81           H        TRP  81 -10.443  -2.091  -4.261
  575    HA   TRP  81           HA       TRP  81 -13.203  -2.899  -4.676
  576    HB2  TRP  81           HB2      TRP  81 -10.846  -4.214  -3.325
  577    HB3  TRP  81           HB3      TRP  81 -12.467  -4.899  -3.258
  578    HD1  TRP  81           HD1      TRP  81  -9.447  -4.638  -5.480
  579    HE1  TRP  81           HE1      TRP  81  -9.866  -5.936  -7.662
  580    HE3  TRP  81           HE3      TRP  81 -14.458  -5.510  -4.955
  581    HZ2  TRP  81           HZ2      TRP  81 -12.037  -7.168  -8.986
  582    HZ3  TRP  81           HZ3      TRP  81 -15.631  -6.755  -6.724
  583    HH2  TRP  81           HH2      TRP  81 -14.444  -7.564  -8.697
  584    H    ALA  82           H        ALA  82 -11.543  -3.434  -1.631
  585    HA   ALA  82           HA       ALA  82 -13.684  -1.944  -0.261
  586    HB1  ALA  82           HB1      ALA  82 -12.656  -3.366   1.742
  587    HB2  ALA  82           HB2      ALA  82 -12.182  -4.421   0.412
  588    HB3  ALA  82           HB3      ALA  82 -13.882  -4.026   0.662
  589    H    GLN  83           H        GLN  83 -10.623  -2.966   1.096
  590    HA   GLN  83           HA       GLN  83  -9.831  -0.144   1.355
  591    HB2  GLN  83           HB2      GLN  83  -9.200  -2.463   3.204
  592    HB3  GLN  83           HB3      GLN  83  -8.552  -0.833   3.375
  593    HG2  GLN  83           HG2      GLN  83 -10.881   0.006   3.590
  594    HG3  GLN  83           HG3      GLN  83 -11.436  -1.666   3.588
  595   HE21  GLN  83          HE21      GLN  83 -11.984  -2.241   5.564
  596   HE22  GLN  83          HE22      GLN  83 -11.116  -1.869   7.009
  597    H    LYS  84           H        LYS  84  -8.498  -3.449   1.200
  598    HA   LYS  84           HA       LYS  84  -6.577  -2.451  -0.776
  599    HB2  LYS  84           HB2      LYS  84  -5.159  -2.669   1.096
  600    HB3  LYS  84           HB3      LYS  84  -5.974  -4.125   1.657
  601    HG2  LYS  84           HG2      LYS  84  -4.971  -5.440  -0.041
  602    HG3  LYS  84           HG3      LYS  84  -4.381  -4.017  -0.889
  603    HD2  LYS  84           HD2      LYS  84  -2.584  -5.139   0.308
  604    HD3  LYS  84           HD3      LYS  84  -2.870  -3.533   0.970
  605    HE2  LYS  84           HE2      LYS  84  -2.511  -5.282   2.694
  606    HE3  LYS  84           HE3      LYS  84  -4.063  -4.449   2.835
  607    HZ1  LYS  84           HZ1      LYS  84  -5.210  -6.308   2.277
  608    HZ2  LYS  84           HZ2      LYS  84  -3.839  -7.075   2.909
  609    HZ3  LYS  84           HZ3      LYS  84  -4.004  -6.893   1.233
  610    H    ASN  85           H        ASN  85  -8.144  -5.265   0.675
  611    HA   ASN  85           HA       ASN  85  -8.811  -7.288  -0.116
  612    HB2  ASN  85           HB2      ASN  85 -10.306  -5.535  -1.300
  613    HB3  ASN  85           HB3      ASN  85  -9.387  -5.957  -2.744
  614   HD21  ASN  85          HD21      ASN  85 -10.895  -7.031  -3.891
  615   HD22  ASN  85          HD22      ASN  85 -11.691  -8.468  -3.357
  616    H    LYS  86           H        LYS  86  -6.008  -6.752  -0.500
  617    HA   LYS  86           HA       LYS  86  -5.485  -8.652  -2.665
  618    HB2  LYS  86           HB2      LYS  86  -4.720  -5.858  -2.631
  619    HB3  LYS  86           HB3      LYS  86  -3.295  -6.888  -2.657
  620    HG2  LYS  86           HG2      LYS  86  -3.726  -6.508  -4.894
  621    HG3  LYS  86           HG3      LYS  86  -4.460  -8.088  -4.614
  622    HD2  LYS  86           HD2      LYS  86  -6.591  -6.617  -4.095
  623    HD3  LYS  86           HD3      LYS  86  -5.745  -5.445  -5.111
  624    HE2  LYS  86           HE2      LYS  86  -6.545  -8.258  -5.854
  625    HE3  LYS  86           HE3      LYS  86  -7.229  -6.761  -6.482
  626    HZ1  LYS  86           HZ1      LYS  86  -5.000  -6.246  -7.394
  627    HZ2  LYS  86           HZ2      LYS  86  -5.702  -7.627  -8.073
  628    HZ3  LYS  86           HZ3      LYS  86  -4.476  -7.784  -6.918
  629    H    THR  87           H        THR  87  -4.031 -10.216  -2.046
  630    HA   THR  87           HA       THR  87  -3.018 -10.041   0.649
  631    HB   THR  87           HB       THR  87  -2.223 -12.309   0.366
  632    HG1  THR  87           HG1      THR  87  -2.639 -13.341  -1.726
  633   HG21  THR  87          HG21      THR  87  -4.280 -13.145   0.645
  634   HG22  THR  87          HG22      THR  87  -4.759 -12.726  -1.000
  635   HG23  THR  87          HG23      THR  87  -4.872 -11.522   0.285
  636    H    ILE  88           H        ILE  88  -0.758 -10.508   1.160
  637    HA   ILE  88           HA       ILE  88   0.981  -8.692  -0.067
  638    HB   ILE  88           HB       ILE  88   1.143 -10.666   2.101
  639   HG12  ILE  88          HG12      ILE  88   2.491  -8.717   3.078
  640   HG13  ILE  88          HG13      ILE  88   2.092  -7.849   1.599
  641   HG21  ILE  88          HG21      ILE  88   3.025 -11.573   1.029
  642   HG22  ILE  88          HG22      ILE  88   3.669 -10.438   2.215
  643   HG23  ILE  88          HG23      ILE  88   3.597  -9.989   0.511
  644   HD11  ILE  88          HD11      ILE  88   0.587  -7.264   3.401
  645   HD12  ILE  88          HD12      ILE  88   0.132  -8.957   3.593
  646   HD13  ILE  88          HD13      ILE  88  -0.281  -8.095   2.111
  647    H    GLY  89           H        GLY  89   0.613 -12.182  -0.492
  648    HA2  GLY  89           HA2      GLY  89   2.878 -12.617  -2.110
  649    HA3  GLY  89           HA3      GLY  89   1.433 -13.620  -2.085
  650    H    ASP  90           H        ASP  90  -0.413 -11.630  -2.931
  651    HA   ASP  90           HA       ASP  90  -0.211 -11.897  -5.726
  652    HB2  ASP  90           HB2      ASP  90  -2.352 -11.645  -4.528
  653    HB3  ASP  90           HB3      ASP  90  -1.934  -9.980  -4.139
  654    H    LEU  91           H        LEU  91   0.366  -9.069  -3.633
  655    HA   LEU  91           HA       LEU  91   1.088  -7.412  -5.880
  656    HB2  LEU  91           HB2      LEU  91   0.496  -6.994  -3.122
  657    HB3  LEU  91           HB3      LEU  91   2.056  -6.279  -3.465
  658    HG   LEU  91           HG       LEU  91   0.461  -4.551  -3.755
  659   HD11  LEU  91          HD11      LEU  91   1.203  -3.789  -5.723
  660   HD12  LEU  91          HD12      LEU  91   0.585  -5.180  -6.614
  661   HD13  LEU  91          HD13      LEU  91   2.133  -5.287  -5.777
  662   HD21  LEU  91          HD21      LEU  91  -1.410  -4.935  -5.502
  663   HD22  LEU  91          HD22      LEU  91  -1.610  -5.591  -3.877
  664   HD23  LEU  91          HD23      LEU  91  -1.120  -6.648  -5.200
  665    H    LEU  92           H        LEU  92   2.772  -9.530  -3.721
  666    HA   LEU  92           HA       LEU  92   5.356  -8.464  -3.841
  667    HB2  LEU  92           HB2      LEU  92   4.718 -10.255  -2.305
  668    HB3  LEU  92           HB3      LEU  92   4.501 -11.352  -3.655
  669    HG   LEU  92           HG       LEU  92   6.917 -11.201  -4.153
  670   HD11  LEU  92          HD11      LEU  92   7.596  -9.107  -3.377
  671   HD12  LEU  92          HD12      LEU  92   8.332 -10.242  -2.244
  672   HD13  LEU  92          HD13      LEU  92   6.877  -9.359  -1.787
  673   HD21  LEU  92          HD21      LEU  92   6.103 -13.011  -2.765
  674   HD22  LEU  92          HD22      LEU  92   6.228 -11.997  -1.328
  675   HD23  LEU  92          HD23      LEU  92   7.685 -12.479  -2.197
  676    H    GLN  93           H        GLN  93   3.672 -10.652  -6.043
  677    HA   GLN  93           HA       GLN  93   5.840 -11.256  -7.732
  678    HB2  GLN  93           HB2      GLN  93   2.862 -11.142  -8.242
  679    HB3  GLN  93           HB3      GLN  93   4.021 -11.747  -9.419
  680    HG2  GLN  93           HG2      GLN  93   4.652 -13.543  -7.982
  681    HG3  GLN  93           HG3      GLN  93   3.713 -12.874  -6.647
  682   HE21  GLN  93          HE21      GLN  93   1.573 -13.282  -6.519
  683   HE22  GLN  93          HE22      GLN  93   0.714 -14.301  -7.623
  684    H    VAL  94           H        VAL  94   3.460  -8.647  -7.788
  685    HA   VAL  94           HA       VAL  94   4.342  -7.459 -10.221
  686    HB   VAL  94           HB       VAL  94   2.782  -6.258  -7.922
  687   HG11  VAL  94          HG11      VAL  94   4.010  -4.761  -9.727
  688   HG12  VAL  94          HG12      VAL  94   2.396  -4.369  -9.134
  689   HG13  VAL  94          HG13      VAL  94   2.591  -5.188 -10.684
  690   HG21  VAL  94          HG21      VAL  94   2.033  -7.900 -10.272
  691   HG22  VAL  94          HG22      VAL  94   0.958  -6.570  -9.841
  692   HG23  VAL  94          HG23      VAL  94   1.319  -7.831  -8.662
  693    H    LEU  95           H        LEU  95   5.054  -6.948  -6.809
  694    HA   LEU  95           HA       LEU  95   6.631  -4.644  -6.971
  695    HB2  LEU  95           HB2      LEU  95   6.265  -6.848  -5.040
  696    HB3  LEU  95           HB3      LEU  95   7.781  -5.983  -4.910
  697    HG   LEU  95           HG       LEU  95   6.707  -3.952  -4.354
  698   HD11  LEU  95          HD11      LEU  95   4.037  -4.164  -4.256
  699   HD12  LEU  95          HD12      LEU  95   4.367  -5.197  -5.649
  700   HD13  LEU  95          HD13      LEU  95   4.911  -3.518  -5.646
  701   HD21  LEU  95          HD21      LEU  95   5.023  -6.035  -2.988
  702   HD22  LEU  95          HD22      LEU  95   5.575  -4.486  -2.351
  703   HD23  LEU  95          HD23      LEU  95   6.729  -5.791  -2.620
  704    H    GLN  96           H        GLN  96   7.464  -8.037  -7.425
  705    HA   GLN  96           HA       GLN  96  10.263  -7.761  -7.474
  706    HB2  GLN  96           HB2      GLN  96   8.443  -9.784  -8.778
  707    HB3  GLN  96           HB3      GLN  96  10.196  -9.906  -8.803
  708    HG2  GLN  96           HG2      GLN  96   8.470  -9.877  -6.336
  709    HG3  GLN  96           HG3      GLN  96   9.214 -11.301  -7.063
  710   HE21  GLN  96          HE21      GLN  96   9.485  -9.515  -4.493
  711   HE22  GLN  96          HE22      GLN  96  11.198  -9.454  -4.278
  712    H    GLU  97           H        GLU  97   7.835  -7.479 -10.038
  713    HA   GLU  97           HA       GLU  97   9.620  -7.303 -12.209
  714    HB2  GLU  97           HB2      GLU  97   7.215  -7.717 -12.491
  715    HB3  GLU  97           HB3      GLU  97   6.854  -6.098 -11.901
  716    HG2  GLU  97           HG2      GLU  97   6.666  -6.129 -14.287
  717    HG3  GLU  97           HG3      GLU  97   8.072  -5.166 -13.841
  718    H    MET  98           H        MET  98   8.134  -4.784 -10.194
  719    HA   MET  98           HA       MET  98   9.420  -2.620 -11.521
  720    HB2  MET  98           HB2      MET  98   8.026  -2.826  -8.861
  721    HB3  MET  98           HB3      MET  98   8.735  -1.326  -9.444
  722    HG2  MET  98           HG2      MET  98   6.599  -2.903 -10.864
  723    HG3  MET  98           HG3      MET  98   6.327  -1.466  -9.880
  724    HE1  MET  98           HE1      MET  98   7.579  -3.119 -12.855
  725    HE2  MET  98           HE2      MET  98   8.236  -1.897 -13.944
  726    HE3  MET  98           HE3      MET  98   6.491  -2.133 -13.834
  727    H    GLY  99           H        GLY  99  10.263  -4.570  -8.708
  728    HA2  GLY  99           HA2      GLY  99  12.495  -4.907  -7.995
  729    HA3  GLY  99           HA3      GLY  99  12.962  -3.443  -8.851
  730    H    HIS 100           H        HIS 100  10.327  -3.869  -6.537
  731    HA   HIS 100           HA       HIS 100  11.148  -1.537  -5.072
  732    HB2  HIS 100           HB2      HIS 100   8.745  -2.552  -5.496
  733    HB3  HIS 100           HB3      HIS 100   9.099  -3.439  -4.018
  734    HD2  HIS 100           HD2      HIS 100   6.948  -0.779  -4.518
  735    HE1  HIS 100           HE1      HIS 100   9.304   0.800  -1.402
  736    H    ARG 101           H        ARG 101  13.206  -2.094  -4.285
  737    HA   ARG 101           HA       ARG 101  13.829  -4.358  -2.750
  738    HB2  ARG 101           HB2      ARG 101  15.030  -1.628  -3.030
  739    HB3  ARG 101           HB3      ARG 101  15.683  -2.770  -1.861
  740    HG2  ARG 101           HG2      ARG 101  17.019  -3.317  -3.593
  741    HG3  ARG 101           HG3      ARG 101  15.650  -4.339  -4.034
  742    HD2  ARG 101           HD2      ARG 101  16.322  -3.152  -5.989
  743    HD3  ARG 101           HD3      ARG 101  14.799  -2.456  -5.438
  744    HE   ARG 101           HE       ARG 101  17.132  -1.089  -4.454
  745   HH11  ARG 101          HH11      ARG 101  17.515   1.029  -5.211
  746   HH12  ARG 101          HH12      ARG 101  16.633   1.619  -6.579
  747   HH21  ARG 101          HH21      ARG 101  14.804  -1.334  -7.034
  748   HH22  ARG 101          HH22      ARG 101  15.088   0.272  -7.620
  749    H    ARG 102           H        ARG 102  12.757  -1.124  -1.750
  750    HA   ARG 102           HA       ARG 102  13.081  -1.502   1.021
  751    HB2  ARG 102           HB2      ARG 102  12.768   0.703  -0.143
  752    HB3  ARG 102           HB3      ARG 102  11.061   0.312  -0.299
  753    HG2  ARG 102           HG2      ARG 102  11.058   1.597   1.601
  754    HG3  ARG 102           HG3      ARG 102  11.188  -0.028   2.285
  755    HD2  ARG 102           HD2      ARG 102  13.648   1.566   1.654
  756    HD3  ARG 102           HD3      ARG 102  12.758   1.848   3.149
  757    HE   ARG 102           HE       ARG 102  13.194  -0.886   2.971
  758   HH11  ARG 102          HH11      ARG 102  14.913  -1.913   4.067
  759   HH12  ARG 102          HH12      ARG 102  16.297  -0.986   4.543
  760   HH21  ARG 102          HH21      ARG 102  15.083   2.027   3.236
  761   HH22  ARG 102          HH22      ARG 102  16.394   1.260   4.070
  762    H    ALA 103           H        ALA 103  10.354  -2.109  -1.128
  763    HA   ALA 103           HA       ALA 103   8.416  -2.652   0.837
  764    HB1  ALA 103           HB1      ALA 103   8.410  -4.116  -1.764
  765    HB2  ALA 103           HB2      ALA 103   8.163  -2.369  -1.733
  766    HB3  ALA 103           HB3      ALA 103   7.061  -3.433  -0.857
  767    H    ILE 104           H        ILE 104  10.849  -4.695  -0.671
  768    HA   ILE 104           HA       ILE 104   9.960  -7.182   0.268
  769    HB   ILE 104           HB       ILE 104  12.742  -6.199  -0.389
  770   HG12  ILE 104          HG12      ILE 104  10.931  -8.080  -1.916
  771   HG13  ILE 104          HG13      ILE 104  10.989  -6.345  -2.204
  772   HG21  ILE 104          HG21      ILE 104  13.635  -8.075   0.402
  773   HG22  ILE 104          HG22      ILE 104  12.526  -9.041  -0.569
  774   HG23  ILE 104          HG23      ILE 104  12.061  -8.531   1.053
  775   HD11  ILE 104          HD11      ILE 104  13.602  -6.941  -2.413
  776   HD12  ILE 104          HD12      ILE 104  12.478  -6.942  -3.774
  777   HD13  ILE 104          HD13      ILE 104  12.887  -8.455  -2.965
  778    H    HIS 105           H        HIS 105  12.125  -4.782   1.742
  779    HA   HIS 105           HA       HIS 105  12.828  -6.309   4.002
  780    HB2  HIS 105           HB2      HIS 105  12.806  -3.347   3.468
  781    HB3  HIS 105           HB3      HIS 105  13.321  -4.007   5.017
  782    HD2  HIS 105           HD2      HIS 105  14.647  -3.456   1.462
  783    HE1  HIS 105           HE1      HIS 105  17.622  -5.585   3.550
  784    H    LEU 106           H        LEU 106  10.173  -3.953   3.527
  785    HA   LEU 106           HA       LEU 106   9.299  -4.350   6.259
  786    HB2  LEU 106           HB2      LEU 106   9.124  -2.202   4.704
  787    HB3  LEU 106           HB3      LEU 106   7.558  -2.899   4.328
  788    HG   LEU 106           HG       LEU 106   7.766  -3.012   7.128
  789   HD11  LEU 106          HD11      LEU 106   8.574  -0.286   6.133
  790   HD12  LEU 106          HD12      LEU 106   9.656  -1.428   6.930
  791   HD13  LEU 106          HD13      LEU 106   8.275  -0.765   7.805
  792   HD21  LEU 106          HD21      LEU 106   5.834  -2.478   5.474
  793   HD22  LEU 106          HD22      LEU 106   6.328  -0.804   5.735
  794   HD23  LEU 106          HD23      LEU 106   5.819  -1.796   7.099
  795    H    ILE 107           H        ILE 107   8.517  -5.738   3.189
  796    HA   ILE 107           HA       ILE 107   5.875  -6.557   3.744
  797    HB   ILE 107           HB       ILE 107   7.124  -6.553   1.480
  798   HG12  ILE 107          HG12      ILE 107   5.428  -8.984   2.026
  799   HG13  ILE 107          HG13      ILE 107   4.760  -7.354   2.005
  800   HG21  ILE 107          HG21      ILE 107   7.769  -9.363   2.367
  801   HG22  ILE 107          HG22      ILE 107   8.943  -8.061   2.175
  802   HG23  ILE 107          HG23      ILE 107   8.063  -8.669   0.773
  803   HD11  ILE 107          HD11      ILE 107   5.455  -9.101  -0.192
  804   HD12  ILE 107          HD12      ILE 107   6.190  -7.505  -0.351
  805   HD13  ILE 107          HD13      ILE 107   4.443  -7.659  -0.168
  806    H    THR 108           H        THR 108   8.887  -7.727   4.890
  807    HA   THR 108           HA       THR 108   8.147 -10.407   5.465
  808    HB   THR 108           HB       THR 108  10.103 -10.441   6.960
  809    HG1  THR 108           HG1      THR 108  10.693  -7.767   6.268
  810   HG21  THR 108          HG21      THR 108  11.821  -9.758   5.250
  811   HG22  THR 108          HG22      THR 108  10.496  -9.124   4.273
  812   HG23  THR 108          HG23      THR 108  10.567 -10.846   4.654
  813    H    ASN 109           H        ASN 109   7.321  -7.430   6.915
  814    HA   ASN 109           HA       ASN 109   6.947  -8.330   9.596
  815    HB2  ASN 109           HB2      ASN 109   5.922  -5.931   8.085
  816    HB3  ASN 109           HB3      ASN 109   5.508  -6.234   9.770
  817   HD21  ASN 109          HD21      ASN 109   6.883  -3.970   8.835
  818   HD22  ASN 109          HD22      ASN 109   8.471  -3.987   9.512
  819    H    TYR 110           H        TYR 110   5.186  -8.848   6.742
  820    HA   TYR 110           HA       TYR 110   2.544  -8.941   7.675
  821    HB2  TYR 110           HB2      TYR 110   2.936  -8.986   5.320
  822    HB3  TYR 110           HB3      TYR 110   3.935 -10.428   5.445
  823    HD1  TYR 110           HD1      TYR 110   0.419  -9.273   6.056
  824    HD2  TYR 110           HD2      TYR 110   2.999 -12.491   4.992
  825    HE1  TYR 110           HE1      TYR 110  -1.533 -10.684   5.587
  826    HE2  TYR 110           HE2      TYR 110   1.046 -13.903   4.518
  827    HH   TYR 110           HH       TYR 110  -1.583 -13.787   5.480
  828    H    GLY 111           H        GLY 111   4.991 -11.532   7.506
  829    HA2  GLY 111           HA2      GLY 111   5.223 -13.392   8.869
  830    HA3  GLY 111           HA3      GLY 111   3.868 -12.807   9.822
  831    H    ALA 112           H        ALA 112   4.603 -14.307   6.678
  832    HA   ALA 112           HA       ALA 112   1.926 -15.298   6.361
  833    HB1  ALA 112           HB1      ALA 112   3.976 -16.570   4.718
  834    HB2  ALA 112           HB2      ALA 112   3.998 -14.808   4.639
  835    HB3  ALA 112           HB3      ALA 112   2.524 -15.689   4.242
  836    H    VAL 113           H        VAL 113   2.376 -16.252   8.712
  837    HA   VAL 113           HA       VAL 113   3.737 -18.727   8.919
  838    HB   VAL 113           HB       VAL 113   1.475 -17.580  10.570
  839   HG11  VAL 113          HG11      VAL 113   1.962 -20.188  10.561
  840   HG12  VAL 113          HG12      VAL 113   1.576 -19.313  12.046
  841   HG13  VAL 113          HG13      VAL 113   3.254 -19.694  11.659
  842   HG21  VAL 113          HG21      VAL 113   3.938 -16.590  10.387
  843   HG22  VAL 113          HG22      VAL 113   4.246 -17.841  11.590
  844   HG23  VAL 113          HG23      VAL 113   3.035 -16.601  11.902
  845    H    LEU 114           H        LEU 114   0.369 -17.892   8.238
  846    HA   LEU 114           HA       LEU 114  -0.019 -20.473   6.962
  847    HB2  LEU 114           HB2      LEU 114  -2.085 -20.951   8.172
  848    HB3  LEU 114           HB3      LEU 114  -0.715 -20.897   9.262
  849    HG   LEU 114           HG       LEU 114  -1.865 -18.294   9.197
  850   HD11  LEU 114          HD11      LEU 114  -3.877 -20.470   9.759
  851   HD12  LEU 114          HD12      LEU 114  -3.898 -19.394   8.360
  852   HD13  LEU 114          HD13      LEU 114  -4.114 -18.735   9.982
  853   HD21  LEU 114          HD21      LEU 114  -0.592 -19.331  11.035
  854   HD22  LEU 114          HD22      LEU 114  -1.948 -20.418  11.337
  855   HD23  LEU 114          HD23      LEU 114  -2.140 -18.679  11.567
  856    H    SER 115           H        SER 115  -2.159 -20.532   5.800
  857    HA   SER 115           HA       SER 115  -2.522 -18.041   4.404
  858    HB2  SER 115           HB2      SER 115  -3.936 -20.701   4.085
  859    HB3  SER 115           HB3      SER 115  -4.070 -19.334   2.980
  860    HG   SER 115           HG       SER 115  -2.524 -20.741   2.183
  861    HA   PRO 116           HA       PRO 116  -5.737 -16.463   7.104
  862    HB2  PRO 116           HB2      PRO 116  -6.347 -14.928   4.616
  863    HB3  PRO 116           HB3      PRO 116  -6.135 -14.348   6.271
  864    HG2  PRO 116           HG2      PRO 116  -4.200 -13.982   4.518
  865    HG3  PRO 116           HG3      PRO 116  -3.804 -14.518   6.166
  866    HD2  PRO 116           HD2      PRO 116  -3.941 -16.122   3.634
  867    HD3  PRO 116           HD3      PRO 116  -2.743 -16.186   4.947
  868    H    SER 117           H        SER 117  -6.382 -17.451   3.767
  869    HA   SER 117           HA       SER 117  -9.189 -17.552   3.941
  870    HB2  SER 117           HB2      SER 117  -9.058 -18.930   1.901
  871    HB3  SER 117           HB3      SER 117  -8.005 -17.517   1.800
  872    HG   SER 117           HG       SER 117  -7.008 -19.509   1.111
  873    H    GLU 118           H        GLU 118  -6.738 -19.708   5.061
  874    HA   GLU 118           HA       GLU 118  -6.749 -21.697   6.149
  875    HB2  GLU 118           HB2      GLU 118  -9.553 -20.802   6.826
  876    HB3  GLU 118           HB3      GLU 118  -8.732 -22.154   7.593
  877    HG2  GLU 118           HG2      GLU 118  -7.011 -20.642   8.433
  878    HG3  GLU 118           HG3      GLU 118  -7.814 -19.285   7.646
  879    H    LYS 119           H        LYS 119  -7.274 -21.935   3.404
  880    HA   LYS 119           HA       LYS 119  -9.452 -23.820   3.088
  881    HB2  LYS 119           HB2      LYS 119  -7.343 -22.957   1.099
  882    HB3  LYS 119           HB3      LYS 119  -8.776 -23.906   0.733
  883    HG2  LYS 119           HG2      LYS 119  -8.792 -21.081   1.779
  884    HG3  LYS 119           HG3      LYS 119  -9.007 -21.547   0.090
  885    HD2  LYS 119           HD2      LYS 119 -11.005 -22.848   0.738
  886    HD3  LYS 119           HD3      LYS 119 -10.799 -22.296   2.401
  887    HE2  LYS 119           HE2      LYS 119 -12.471 -20.947   1.284
  888    HE3  LYS 119           HE3      LYS 119 -11.048 -19.973   1.646
  889    HZ1  LYS 119           HZ1      LYS 119 -10.669 -19.608  -0.509
  890    HZ2  LYS 119           HZ2      LYS 119 -12.256 -20.133  -0.764
  891    HZ3  LYS 119           HZ3      LYS 119 -10.969 -21.214  -0.950
  892    H    SER 120           H        SER 120  -8.356 -25.180   4.811
  893    HA   SER 120           HA       SER 120  -6.028 -26.672   4.125
  894    HB2  SER 120           HB2      SER 120  -6.576 -28.037   6.090
  895    HB3  SER 120           HB3      SER 120  -6.718 -26.317   6.460
  896    HG   SER 120           HG       SER 120  -8.492 -27.811   7.143
  897    H    TYR 121           H        TYR 121  -9.346 -26.973   3.308
  898    HA   TYR 121           HA       TYR 121  -8.851 -29.674   2.242
  899    HB2  TYR 121           HB2      TYR 121 -10.576 -29.710   3.966
  900    HB3  TYR 121           HB3      TYR 121 -11.462 -28.433   3.145
  901    HD1  TYR 121           HD1      TYR 121 -10.281 -31.936   2.724
  902    HD2  TYR 121           HD2      TYR 121 -13.091 -28.966   1.547
  903    HE1  TYR 121           HE1      TYR 121 -11.539 -33.632   1.465
  904    HE2  TYR 121           HE2      TYR 121 -14.357 -30.654   0.287
  905    HH   TYR 121           HH       TYR 121 -13.383 -33.249  -0.802
  906    H    GLN 122           H        GLN 122  -8.940 -29.910   0.101
  907    HA   GLN 122           HA       GLN 122  -9.931 -27.652  -1.497
  908    HB2  GLN 122           HB2      GLN 122  -8.014 -29.875  -2.232
  909    HB3  GLN 122           HB3      GLN 122  -8.556 -28.616  -3.331
  910    HG2  GLN 122           HG2      GLN 122  -6.982 -28.180  -0.802
  911    HG3  GLN 122           HG3      GLN 122  -6.336 -28.149  -2.444
  912   HE21  GLN 122          HE21      GLN 122  -6.862 -26.152  -0.101
  913   HE22  GLN 122          HE22      GLN 122  -7.482 -24.771  -0.930
  914    H    GLU 123           H        GLU 123 -11.451 -27.934  -3.070
  915    HA   GLU 123           HA       GLU 123 -13.283 -30.059  -2.805
  916    HB2  GLU 123           HB2      GLU 123 -12.951 -27.940  -4.929
  917    HB3  GLU 123           HB3      GLU 123 -14.272 -29.101  -4.938
  918    HG2  GLU 123           HG2      GLU 123 -15.118 -28.256  -2.866
  919    HG3  GLU 123           HG3      GLU 123 -13.709 -27.220  -2.657
  920    H    GLY 124           H        GLY 124 -10.695 -29.452  -5.130
  921    HA2  GLY 124           HA2      GLY 124 -10.736 -32.269  -5.857
  922    HA3  GLY 124           HA3      GLY 124 -11.068 -31.141  -7.162
  Start of MODEL    8
    1    H1   SER   1           HT1      SER   1   6.912   4.400 -19.404
    2    H2   SER   1           HT2      SER   1   7.402   5.972 -19.796
    3    H3   SER   1           HT3      SER   1   6.828   5.628 -18.242
    4    HA   SER   1           HA       SER   1   8.711   4.166 -17.840
    5    HB2  SER   1           HB2      SER   1  10.408   5.075 -19.971
    6    HB3  SER   1           HB3      SER   1   9.951   3.422 -19.555
    7    HG   SER   1           HG       SER   1   7.885   4.637 -20.730
    8    H    GLU   2           H        GLU   2   7.793   7.242 -18.302
    9    HA   GLU   2           HA       GLU   2  10.227   8.318 -17.035
   10    HB2  GLU   2           HB2      GLU   2   8.370   9.669 -19.003
   11    HB3  GLU   2           HB3      GLU   2   9.581  10.528 -18.064
   12    HG2  GLU   2           HG2      GLU   2  11.352   9.273 -19.125
   13    HG3  GLU   2           HG3      GLU   2  10.173   8.297 -19.997
   14    H    PHE   3           H        PHE   3   9.959   9.678 -15.284
   15    HA   PHE   3           HA       PHE   3   7.200  10.078 -14.340
   16    HB2  PHE   3           HB2      PHE   3   9.586   9.287 -12.651
   17    HB3  PHE   3           HB3      PHE   3   7.986   9.677 -12.030
   18    HD1  PHE   3           HD1      PHE   3  10.112   7.128 -13.380
   19    HD2  PHE   3           HD2      PHE   3   6.051   8.189 -12.668
   20    HE1  PHE   3           HE1      PHE   3   9.458   4.769 -13.616
   21    HE2  PHE   3           HE2      PHE   3   5.393   5.831 -12.902
   22    HZ   PHE   3           HZ       PHE   3   7.096   4.117 -13.375
   23    H    GLY   4           H        GLY   4   6.797  12.005 -13.246
   24    HA2  GLY   4           HA2      GLY   4   8.783  14.094 -13.709
   25    HA3  GLY   4           HA3      GLY   4   7.100  14.339 -13.265
   26    H    SER   5           H        SER   5   8.587  15.916 -11.880
   27    HA   SER   5           HA       SER   5   9.467  14.575  -9.436
   28    HB2  SER   5           HB2      SER   5  10.340  16.852  -8.832
   29    HB3  SER   5           HB3      SER   5  11.033  16.189 -10.312
   30    HG   SER   5           HG       SER   5   8.788  17.915 -10.333
   31    H    MET   6           H        MET   6   8.409  14.712  -7.537
   32    HA   MET   6           HA       MET   6   6.132  16.571  -7.346
   33    HB2  MET   6           HB2      MET   6   6.139  13.622  -6.704
   34    HB3  MET   6           HB3      MET   6   4.913  14.725  -6.095
   35    HG2  MET   6           HG2      MET   6   4.248  15.277  -8.361
   36    HG3  MET   6           HG3      MET   6   5.514  14.234  -9.002
   37    HE1  MET   6           HE1      MET   6   2.375  12.238  -9.979
   38    HE2  MET   6           HE2      MET   6   3.543  13.469 -10.461
   39    HE3  MET   6           HE3      MET   6   2.075  13.936  -9.601
   40    H    ALA   7           H        ALA   7   8.127  14.286  -5.482
   41    HA   ALA   7           HA       ALA   7   8.989  14.333  -3.381
   42    HB1  ALA   7           HB1      ALA   7   9.437  16.957  -4.521
   43    HB2  ALA   7           HB2      ALA   7  10.515  15.940  -3.564
   44    HB3  ALA   7           HB3      ALA   7   9.361  17.004  -2.759
   45    H    GLY   8           H        GLY   8   6.454  13.829  -3.078
   46    HA2  GLY   8           HA2      GLY   8   4.841  15.677  -1.706
   47    HA3  GLY   8           HA3      GLY   8   4.665  13.932  -1.640
   48    H    ASN   9           H        ASN   9   7.153  13.300  -0.476
   49    HA   ASN   9           HA       ASN   9   8.052  12.915   1.573
   50    HB2  ASN   9           HB2      ASN   9   7.590  15.890   1.857
   51    HB3  ASN   9           HB3      ASN   9   8.612  14.924   2.916
   52   HD21  ASN   9          HD21      ASN   9   9.043  17.168   0.890
   53   HD22  ASN   9          HD22      ASN   9  10.375  16.608  -0.052
   54    H    CYS  10           H        CYS  10   5.346  12.271   1.473
   55    HA   CYS  10           HA       CYS  10   4.505  12.918   4.218
   56    HB2  CYS  10           HB2      CYS  10   2.722  12.530   1.805
   57    HB3  CYS  10           HB3      CYS  10   2.152  12.730   3.457
   58    HG   CYS  10           HG       CYS  10   4.019  15.120   1.872
   59    H    GLY  11           H        GLY  11   3.417  11.254   5.372
   60    HA2  GLY  11           HA2      GLY  11   2.444   8.899   4.933
   61    HA3  GLY  11           HA3      GLY  11   4.076   8.568   4.373
   62    H    ALA  12           H        ALA  12   2.874   7.134   6.442
   63    HA   ALA  12           HA       ALA  12   4.778   7.635   8.573
   64    HB1  ALA  12           HB1      ALA  12   1.815   7.544   9.151
   65    HB2  ALA  12           HB2      ALA  12   2.840   8.974   9.259
   66    HB3  ALA  12           HB3      ALA  12   3.106   7.614  10.351
   67    H    ARG  13           H        ARG  13   5.096   5.799   9.934
   68    HA   ARG  13           HA       ARG  13   3.818   3.322   8.980
   69    HB2  ARG  13           HB2      ARG  13   6.679   4.029   9.105
   70    HB3  ARG  13           HB3      ARG  13   6.279   2.452   9.771
   71    HG2  ARG  13           HG2      ARG  13   5.934   1.568   7.752
   72    HG3  ARG  13           HG3      ARG  13   5.013   2.967   7.195
   73    HD2  ARG  13           HD2      ARG  13   7.086   2.618   5.902
   74    HD3  ARG  13           HD3      ARG  13   7.052   4.176   6.730
   75    HE   ARG  13           HE       ARG  13   8.384   2.062   8.178
   76   HH11  ARG  13          HH11      ARG  13  10.614   2.319   8.569
   77   HH12  ARG  13          HH12      ARG  13  11.498   3.535   7.709
   78   HH21  ARG  13          HH21      ARG  13   8.724   4.673   5.899
   79   HH22  ARG  13          HH22      ARG  13  10.420   4.879   6.186
   80    H    GLY  14           H        GLY  14   6.103   4.299  11.547
   81    HA2  GLY  14           HA2      GLY  14   5.576   4.379  13.864
   82    HA3  GLY  14           HA3      GLY  14   4.178   3.363  13.551
   83    H    ALA  15           H        ALA  15   6.135   2.982  15.602
   84    HA   ALA  15           HA       ALA  15   8.040   1.013  14.958
   85    HB1  ALA  15           HB1      ALA  15   6.678   1.539  17.596
   86    HB2  ALA  15           HB2      ALA  15   8.155   2.311  17.016
   87    HB3  ALA  15           HB3      ALA  15   8.141   0.581  17.365
   88    H    LEU  16           H        LEU  16   4.679   0.777  15.990
   89    HA   LEU  16           HA       LEU  16   4.804  -2.141  15.650
   90    HB2  LEU  16           HB2      LEU  16   2.744  -0.479  17.109
   91    HB3  LEU  16           HB3      LEU  16   2.738  -2.227  16.981
   92    HG   LEU  16           HG       LEU  16   4.848  -0.589  18.395
   93   HD11  LEU  16          HD11      LEU  16   2.664  -2.340  19.519
   94   HD12  LEU  16          HD12      LEU  16   2.679  -0.576  19.542
   95   HD13  LEU  16          HD13      LEU  16   3.897  -1.480  20.441
   96   HD21  LEU  16          HD21      LEU  16   4.499  -3.542  17.962
   97   HD22  LEU  16          HD22      LEU  16   5.448  -2.895  19.300
   98   HD23  LEU  16          HD23      LEU  16   5.913  -2.539  17.636
   99    H    SER  17           H        SER  17   3.179  -3.190  14.416
  100    HA   SER  17           HA       SER  17   2.340  -1.708  12.123
  101    HB2  SER  17           HB2      SER  17   1.109  -3.978  11.692
  102    HB3  SER  17           HB3      SER  17   2.872  -3.914  11.639
  103    HG   SER  17           HG       SER  17   1.281  -5.339  13.272
  104    H    ALA  18           H        ALA  18   0.748  -0.273  12.288
  105    HA   ALA  18           HA       ALA  18  -1.552  -0.761  14.002
  106    HB1  ALA  18           HB1      ALA  18  -0.437   1.461  13.950
  107    HB2  ALA  18           HB2      ALA  18  -2.159   1.525  13.572
  108    HB3  ALA  18           HB3      ALA  18  -0.969   1.642  12.277
  109    H    HIS  19           H        HIS  19  -0.667  -1.447  10.896
  110    HA   HIS  19           HA       HIS  19  -3.389  -1.262   9.832
  111    HB2  HIS  19           HB2      HIS  19  -0.749  -1.650   8.416
  112    HB3  HIS  19           HB3      HIS  19  -2.315  -1.687   7.614
  113    HD2  HIS  19           HD2      HIS  19   0.376   0.791   8.515
  114    HE1  HIS  19           HE1      HIS  19  -3.054   3.102   7.720
  115    H    THR  20           H        THR  20  -2.275  -3.382  11.701
  116    HA   THR  20           HA       THR  20  -2.111  -5.779  10.134
  117    HB   THR  20           HB       THR  20  -2.640  -5.562  13.103
  118    HG1  THR  20           HG1      THR  20  -0.706  -4.662  13.078
  119   HG21  THR  20          HG21      THR  20  -2.885  -7.791  11.790
  120   HG22  THR  20          HG22      THR  20  -1.946  -7.775  13.284
  121   HG23  THR  20          HG23      THR  20  -1.124  -7.748  11.724
  122    H    LEU  21           H        LEU  21  -3.804  -6.740   9.181
  123    HA   LEU  21           HA       LEU  21  -6.201  -7.333  10.633
  124    HB2  LEU  21           HB2      LEU  21  -6.159  -4.964   9.073
  125    HB3  LEU  21           HB3      LEU  21  -7.166  -6.128   8.233
  126    HG   LEU  21           HG       LEU  21  -7.801  -6.047  11.062
  127   HD11  LEU  21          HD11      LEU  21  -8.880  -3.780  10.936
  128   HD12  LEU  21          HD12      LEU  21  -7.884  -3.470   9.514
  129   HD13  LEU  21          HD13      LEU  21  -7.122  -3.779  11.075
  130   HD21  LEU  21          HD21      LEU  21  -9.282  -5.660   8.477
  131   HD22  LEU  21          HD22      LEU  21 -10.067  -5.500  10.047
  132   HD23  LEU  21          HD23      LEU  21  -9.337  -7.034   9.579
  133    H    LEU  22           H        LEU  22  -7.803  -8.527   9.145
  134    HA   LEU  22           HA       LEU  22  -6.449 -10.705   7.985
  135    HB2  LEU  22           HB2      LEU  22  -8.619 -10.931   9.029
  136    HB3  LEU  22           HB3      LEU  22  -9.346  -9.895   7.817
  137    HG   LEU  22           HG       LEU  22  -8.837 -11.599   6.088
  138   HD11  LEU  22          HD11      LEU  22  -7.703 -13.037   8.457
  139   HD12  LEU  22          HD12      LEU  22  -7.007 -12.802   6.854
  140   HD13  LEU  22          HD13      LEU  22  -8.344 -13.930   7.078
  141   HD21  LEU  22          HD21      LEU  22 -10.572 -12.189   8.442
  142   HD22  LEU  22          HD22      LEU  22 -10.420 -13.383   7.154
  143   HD23  LEU  22          HD23      LEU  22 -11.020 -11.765   6.791
  144    H    PHE  23           H        PHE  23  -8.374  -8.142   6.329
  145    HA   PHE  23           HA       PHE  23  -7.468  -9.214   3.765
  146    HB2  PHE  23           HB2      PHE  23  -9.386  -6.955   4.378
  147    HB3  PHE  23           HB3      PHE  23  -8.986  -7.521   2.761
  148    HD1  PHE  23           HD1      PHE  23 -10.967  -8.091   5.721
  149    HD2  PHE  23           HD2      PHE  23  -9.642  -9.813   2.061
  150    HE1  PHE  23           HE1      PHE  23 -12.760  -9.769   5.867
  151    HE2  PHE  23           HE2      PHE  23 -11.435 -11.493   2.198
  152    HZ   PHE  23           HZ       PHE  23 -12.997 -11.473   4.102
  153    H    ASP  24           H        ASP  24  -7.100  -6.391   5.771
  154    HA   ASP  24           HA       ASP  24  -5.158  -5.286   3.884
  155    HB2  ASP  24           HB2      ASP  24  -5.255  -3.228   5.395
  156    HB3  ASP  24           HB3      ASP  24  -6.667  -3.554   4.401
  157    H    LEU  25           H        LEU  25  -3.805  -7.086   4.540
  158    HA   LEU  25           HA       LEU  25  -2.767  -7.665   6.998
  159    HB2  LEU  25           HB2      LEU  25  -1.287  -7.581   4.369
  160    HB3  LEU  25           HB3      LEU  25  -0.731  -8.418   5.806
  161    HG   LEU  25           HG       LEU  25  -3.246  -9.067   4.268
  162   HD11  LEU  25          HD11      LEU  25  -2.016 -11.162   3.709
  163   HD12  LEU  25          HD12      LEU  25  -0.558 -10.406   4.349
  164   HD13  LEU  25          HD13      LEU  25  -1.373  -9.702   2.956
  165   HD21  LEU  25          HD21      LEU  25  -2.708 -11.232   5.814
  166   HD22  LEU  25          HD22      LEU  25  -3.862  -9.964   6.230
  167   HD23  LEU  25          HD23      LEU  25  -2.226  -9.915   6.883
  168    HA   PRO  26           HA       PRO  26  -0.272  -4.591   8.979
  169    HB2  PRO  26           HB2      PRO  26   2.236  -5.961   8.526
  170    HB3  PRO  26           HB3      PRO  26   1.317  -5.795  10.021
  171    HG2  PRO  26           HG2      PRO  26   1.395  -8.025   8.111
  172    HG3  PRO  26           HG3      PRO  26   0.876  -8.011   9.803
  173    HD2  PRO  26           HD2      PRO  26  -0.864  -8.302   7.773
  174    HD3  PRO  26           HD3      PRO  26  -1.296  -7.435   9.261
  175    HA   PRO  27           HA       PRO  27   1.572  -1.578   6.399
  176    HB2  PRO  27           HB2      PRO  27   4.043  -1.770   8.047
  177    HB3  PRO  27           HB3      PRO  27   3.109  -0.344   7.564
  178    HG2  PRO  27           HG2      PRO  27   2.901  -1.335  10.011
  179    HG3  PRO  27           HG3      PRO  27   1.486  -0.698   9.160
  180    HD2  PRO  27           HD2      PRO  27   2.247  -3.524   9.715
  181    HD3  PRO  27           HD3      PRO  27   0.637  -2.790   9.585
  182    H    ALA  28           H        ALA  28   3.098  -4.626   6.631
  183    HA   ALA  28           HA       ALA  28   5.427  -4.258   5.151
  184    HB1  ALA  28           HB1      ALA  28   4.843  -6.694   4.357
  185    HB2  ALA  28           HB2      ALA  28   3.583  -6.566   5.582
  186    HB3  ALA  28           HB3      ALA  28   5.277  -6.377   6.037
  187    H    LEU  29           H        LEU  29   2.053  -4.601   4.078
  188    HA   LEU  29           HA       LEU  29   3.013  -4.183   1.329
  189    HB2  LEU  29           HB2      LEU  29   1.340  -6.109   2.171
  190    HB3  LEU  29           HB3      LEU  29   0.171  -4.866   1.762
  191    HG   LEU  29           HG       LEU  29   1.015  -4.747  -0.503
  192   HD11  LEU  29          HD11      LEU  29   3.150  -5.267  -0.851
  193   HD12  LEU  29          HD12      LEU  29   2.670  -6.961  -0.773
  194   HD13  LEU  29          HD13      LEU  29   3.254  -6.144   0.675
  195   HD21  LEU  29          HD21      LEU  29   0.816  -7.532  -0.709
  196   HD22  LEU  29          HD22      LEU  29  -0.471  -6.342  -0.902
  197   HD23  LEU  29          HD23      LEU  29  -0.176  -7.075   0.677
  198    H    LEU  30           H        LEU  30  -0.152  -3.390   2.785
  199    HA   LEU  30           HA       LEU  30  -0.540  -1.104   1.198
  200    HB2  LEU  30           HB2      LEU  30  -2.374  -2.323   2.255
  201    HB3  LEU  30           HB3      LEU  30  -1.793  -1.862   3.841
  202    HG   LEU  30           HG       LEU  30  -2.266   0.512   3.288
  203   HD11  LEU  30          HD11      LEU  30  -2.224   0.792   1.021
  204   HD12  LEU  30          HD12      LEU  30  -3.963   0.698   1.306
  205   HD13  LEU  30          HD13      LEU  30  -3.091  -0.712   0.707
  206   HD21  LEU  30          HD21      LEU  30  -3.882  -1.031   4.454
  207   HD22  LEU  30          HD22      LEU  30  -4.703  -1.208   2.904
  208   HD23  LEU  30          HD23      LEU  30  -4.598   0.377   3.669
  209    H    GLY  31           H        GLY  31   0.510  -1.285   4.622
  210    HA2  GLY  31           HA2      GLY  31   0.548   1.490   5.061
  211    HA3  GLY  31           HA3      GLY  31   1.466   0.311   5.977
  212    H    GLU  32           H        GLU  32   3.290  -0.635   4.223
  213    HA   GLU  32           HA       GLU  32   5.150   1.506   4.102
  214    HB2  GLU  32           HB2      GLU  32   5.705  -0.878   4.562
  215    HB3  GLU  32           HB3      GLU  32   5.394  -1.231   2.866
  216    HG2  GLU  32           HG2      GLU  32   7.350   0.910   3.505
  217    HG3  GLU  32           HG3      GLU  32   7.827  -0.763   3.768
  218    H    LEU  33           H        LEU  33   3.348  -0.237   1.566
  219    HA   LEU  33           HA       LEU  33   4.681   1.096  -0.547
  220    HB2  LEU  33           HB2      LEU  33   2.038  -0.356  -0.521
  221    HB3  LEU  33           HB3      LEU  33   2.781   0.306  -1.970
  222    HG   LEU  33           HG       LEU  33   4.012  -1.813  -0.204
  223   HD11  LEU  33          HD11      LEU  33   2.576  -2.010  -2.845
  224   HD12  LEU  33          HD12      LEU  33   2.111  -2.741  -1.309
  225   HD13  LEU  33          HD13      LEU  33   3.558  -3.299  -2.149
  226   HD21  LEU  33          HD21      LEU  33   5.285  -1.947  -2.595
  227   HD22  LEU  33          HD22      LEU  33   5.886  -1.065  -1.189
  228   HD23  LEU  33          HD23      LEU  33   5.007  -0.211  -2.456
  229    H    CYS  34           H        CYS  34   1.705   1.887   1.235
  230    HA   CYS  34           HA       CYS  34   1.064   4.042  -0.540
  231    HB2  CYS  34           HB2      CYS  34  -0.713   4.599   0.927
  232    HB3  CYS  34           HB3      CYS  34  -0.609   2.841   0.924
  233    HG   CYS  34           HG       CYS  34   1.032   3.013   3.383
  234    H    ALA  35           H        ALA  35   2.960   3.752   2.398
  235    HA   ALA  35           HA       ALA  35   3.132   6.623   2.759
  236    HB1  ALA  35           HB1      ALA  35   3.474   4.378   4.413
  237    HB2  ALA  35           HB2      ALA  35   3.570   6.082   4.857
  238    HB3  ALA  35           HB3      ALA  35   5.026   5.217   4.366
  239    H    VAL  36           H        VAL  36   5.547   4.051   2.169
  240    HA   VAL  36           HA       VAL  36   7.703   5.830   1.816
  241    HB   VAL  36           HB       VAL  36   7.360   2.955   0.966
  242   HG11  VAL  36          HG11      VAL  36   9.517   2.834   0.194
  243   HG12  VAL  36          HG12      VAL  36  10.046   4.240   1.119
  244   HG13  VAL  36          HG13      VAL  36   9.080   4.458  -0.340
  245   HG21  VAL  36          HG21      VAL  36   8.874   2.531   2.857
  246   HG22  VAL  36          HG22      VAL  36   7.387   3.330   3.366
  247   HG23  VAL  36          HG23      VAL  36   8.880   4.256   3.226
  248    H    LEU  37           H        LEU  37   5.589   4.249  -0.593
  249    HA   LEU  37           HA       LEU  37   7.039   5.369  -2.779
  250    HB2  LEU  37           HB2      LEU  37   4.264   4.203  -2.776
  251    HB3  LEU  37           HB3      LEU  37   5.215   4.587  -4.200
  252    HG   LEU  37           HG       LEU  37   5.825   2.465  -2.148
  253   HD11  LEU  37          HD11      LEU  37   4.803   2.442  -4.955
  254   HD12  LEU  37          HD12      LEU  37   4.171   1.621  -3.529
  255   HD13  LEU  37          HD13      LEU  37   5.664   1.057  -4.281
  256   HD21  LEU  37          HD21      LEU  37   7.957   2.968  -2.712
  257   HD22  LEU  37          HD22      LEU  37   7.488   3.756  -4.220
  258   HD23  LEU  37          HD23      LEU  37   7.564   1.997  -4.130
  259    H    ASP  38           H        ASP  38   4.618   6.582  -0.686
  260    HA   ASP  38           HA       ASP  38   3.394   8.467  -2.367
  261    HB2  ASP  38           HB2      ASP  38   2.658   7.821  -0.020
  262    HB3  ASP  38           HB3      ASP  38   3.942   8.866   0.584
  263    H    SER  39           H        SER  39   6.384   8.516  -0.549
  264    HA   SER  39           HA       SER  39   6.947  11.280  -1.247
  265    HB2  SER  39           HB2      SER  39   8.582   9.232   0.271
  266    HB3  SER  39           HB3      SER  39   9.031  10.924   0.055
  267    HG   SER  39           HG       SER  39   6.833   9.860   1.491
  268    H    CYS  40           H        CYS  40   6.953   8.642  -3.023
  269    HA   CYS  40           HA       CYS  40   9.543   8.387  -4.085
  270    HB2  CYS  40           HB2      CYS  40   7.813   6.691  -4.421
  271    HB3  CYS  40           HB3      CYS  40   6.885   7.816  -5.412
  272    HG   CYS  40           HG       CYS  40   8.132   5.862  -7.018
  273    H    ASP  41           H        ASP  41  10.519   9.217  -5.858
  274    HA   ASP  41           HA       ASP  41   9.246  11.514  -7.168
  275    HB2  ASP  41           HB2      ASP  41  11.026  12.028  -5.296
  276    HB3  ASP  41           HB3      ASP  41  12.180  11.583  -6.550
  277    H    GLY  42           H        GLY  42   9.359   8.904  -8.120
  278    HA2  GLY  42           HA2      GLY  42   9.632   8.161 -10.341
  279    HA3  GLY  42           HA3      GLY  42  10.944   9.310 -10.540
  280    H    ALA  43           H        ALA  43  11.828   8.102  -7.748
  281    HA   ALA  43           HA       ALA  43  13.855   6.444  -8.782
  282    HB1  ALA  43           HB1      ALA  43  12.865   6.615  -5.938
  283    HB2  ALA  43           HB2      ALA  43  14.071   7.673  -6.671
  284    HB3  ALA  43           HB3      ALA  43  14.413   5.955  -6.467
  285    H    LEU  44           H        LEU  44  10.803   5.660  -7.162
  286    HA   LEU  44           HA       LEU  44  11.189   2.846  -7.945
  287    HB2  LEU  44           HB2      LEU  44   9.473   3.972  -5.714
  288    HB3  LEU  44           HB3      LEU  44   9.574   2.279  -6.156
  289    HG   LEU  44           HG       LEU  44  11.911   3.912  -5.143
  290   HD11  LEU  44          HD11      LEU  44  11.665   2.585  -3.088
  291   HD12  LEU  44          HD12      LEU  44  10.167   1.905  -3.726
  292   HD13  LEU  44          HD13      LEU  44  10.277   3.632  -3.383
  293   HD21  LEU  44          HD21      LEU  44  11.569   1.040  -5.934
  294   HD22  LEU  44          HD22      LEU  44  12.824   1.544  -4.801
  295   HD23  LEU  44          HD23      LEU  44  12.806   2.191  -6.441
  296    H    GLY  45           H        GLY  45   9.273   5.653  -8.280
  297    HA2  GLY  45           HA2      GLY  45   7.610   6.123  -9.809
  298    HA3  GLY  45           HA3      GLY  45   7.688   4.454 -10.348
  299    H    TRP  46           H        TRP  46   5.872   6.744  -8.625
  300    HA   TRP  46           HA       TRP  46   4.480   5.279  -6.736
  301    HB2  TRP  46           HB2      TRP  46   2.461   6.780  -7.484
  302    HB3  TRP  46           HB3      TRP  46   3.895   7.519  -6.755
  303    HD1  TRP  46           HD1      TRP  46   2.011   7.268 -10.075
  304    HE1  TRP  46           HE1      TRP  46   2.921   9.056 -11.684
  305    HE3  TRP  46           HE3      TRP  46   5.984   8.909  -7.304
  306    HZ2  TRP  46           HZ2      TRP  46   5.037  10.921 -11.768
  307    HZ3  TRP  46           HZ3      TRP  46   7.397  10.700  -8.220
  308    HH2  TRP  46           HH2      TRP  46   6.936  11.685 -10.405
  309    H    ARG  47           H        ARG  47   3.621   5.635 -10.178
  310    HA   ARG  47           HA       ARG  47   1.654   3.525 -10.011
  311    HB2  ARG  47           HB2      ARG  47   1.311   3.908 -12.416
  312    HB3  ARG  47           HB3      ARG  47   1.160   5.386 -11.489
  313    HG2  ARG  47           HG2      ARG  47   3.497   5.948 -12.136
  314    HG3  ARG  47           HG3      ARG  47   3.500   4.520 -13.171
  315    HD2  ARG  47           HD2      ARG  47   1.644   5.434 -14.456
  316    HD3  ARG  47           HD3      ARG  47   1.593   6.848 -13.401
  317    HE   ARG  47           HE       ARG  47   4.176   6.575 -14.494
  318   HH11  ARG  47          HH11      ARG  47   4.860   7.970 -16.160
  319   HH12  ARG  47          HH12      ARG  47   3.677   8.800 -17.116
  320   HH21  ARG  47          HH21      ARG  47   0.932   7.436 -15.421
  321   HH22  ARG  47          HH22      ARG  47   1.437   8.497 -16.694
  322    H    GLY  48           H        GLY  48   4.922   3.376 -10.085
  323    HA2  GLY  48           HA2      GLY  48   5.540   1.716 -12.255
  324    HA3  GLY  48           HA3      GLY  48   6.420   1.754 -10.736
  325    H    LEU  49           H        LEU  49   4.567   0.774  -8.954
  326    HA   LEU  49           HA       LEU  49   4.629  -2.011  -9.579
  327    HB2  LEU  49           HB2      LEU  49   3.310  -0.549  -7.291
  328    HB3  LEU  49           HB3      LEU  49   3.488  -2.289  -7.402
  329    HG   LEU  49           HG       LEU  49   5.761  -0.297  -7.213
  330   HD11  LEU  49          HD11      LEU  49   6.092  -1.190  -4.993
  331   HD12  LEU  49          HD12      LEU  49   4.725  -2.284  -5.197
  332   HD13  LEU  49          HD13      LEU  49   4.460  -0.542  -5.146
  333   HD21  LEU  49          HD21      LEU  49   5.770  -3.316  -7.271
  334   HD22  LEU  49          HD22      LEU  49   7.166  -2.295  -6.925
  335   HD23  LEU  49          HD23      LEU  49   6.407  -2.242  -8.514
  336    H    ALA  50           H        ALA  50   2.039   0.409  -9.307
  337    HA   ALA  50           HA       ALA  50  -0.126  -1.346  -9.726
  338    HB1  ALA  50           HB1      ALA  50  -1.432   0.644 -10.191
  339    HB2  ALA  50           HB2      ALA  50   0.046   1.589 -10.361
  340    HB3  ALA  50           HB3      ALA  50  -0.382   0.895  -8.796
  341    H    GLU  51           H        GLU  51   1.805   0.516 -12.008
  342    HA   GLU  51           HA       GLU  51   0.225   0.187 -14.274
  343    HB2  GLU  51           HB2      GLU  51   2.046   1.826 -14.130
  344    HB3  GLU  51           HB3      GLU  51   3.227   0.523 -14.088
  345    HG2  GLU  51           HG2      GLU  51   3.179   1.461 -16.290
  346    HG3  GLU  51           HG3      GLU  51   2.495  -0.161 -16.352
  347    H    ARG  52           H        ARG  52   2.909  -1.783 -13.015
  348    HA   ARG  52           HA       ARG  52   2.998  -3.611 -15.162
  349    HB2  ARG  52           HB2      ARG  52   3.890  -3.840 -12.293
  350    HB3  ARG  52           HB3      ARG  52   4.126  -5.131 -13.463
  351    HG2  ARG  52           HG2      ARG  52   5.464  -3.629 -14.851
  352    HG3  ARG  52           HG3      ARG  52   5.230  -2.336 -13.671
  353    HD2  ARG  52           HD2      ARG  52   6.353  -3.668 -11.970
  354    HD3  ARG  52           HD3      ARG  52   6.560  -4.988 -13.120
  355    HE   ARG  52           HE       ARG  52   8.093  -2.543 -12.968
  356   HH11  ARG  52          HH11      ARG  52   9.929  -2.392 -14.305
  357   HH12  ARG  52          HH12      ARG  52  10.145  -3.525 -15.596
  358   HH21  ARG  52          HH21      ARG  52   7.191  -5.282 -14.930
  359   HH22  ARG  52          HH22      ARG  52   8.585  -5.173 -15.954
  360    H    LEU  53           H        LEU  53   1.178  -3.653 -12.111
  361    HA   LEU  53           HA       LEU  53   0.172  -6.287 -12.486
  362    HB2  LEU  53           HB2      LEU  53   0.224  -5.220 -10.280
  363    HB3  LEU  53           HB3      LEU  53  -0.958  -4.035 -10.816
  364    HG   LEU  53           HG       LEU  53  -2.624  -5.834 -11.105
  365   HD11  LEU  53          HD11      LEU  53  -0.327  -7.543 -10.224
  366   HD12  LEU  53          HD12      LEU  53  -1.430  -7.771 -11.581
  367   HD13  LEU  53          HD13      LEU  53  -1.993  -8.040  -9.932
  368   HD21  LEU  53          HD21      LEU  53  -1.420  -5.036  -8.575
  369   HD22  LEU  53          HD22      LEU  53  -2.309  -6.555  -8.476
  370   HD23  LEU  53          HD23      LEU  53  -3.116  -5.098  -9.056
  371    H    SER  54           H        SER  54  -1.154  -3.070 -13.214
  372    HA   SER  54           HA       SER  54  -2.915  -4.341 -15.177
  373    HB2  SER  54           HB2      SER  54  -3.870  -2.380 -13.079
  374    HB3  SER  54           HB3      SER  54  -4.829  -2.935 -14.450
  375    HG   SER  54           HG       SER  54  -3.813  -5.049 -13.151
  376    H    SER  55           H        SER  55  -2.830  -3.303 -17.081
  377    HA   SER  55           HA       SER  55  -1.831  -0.529 -17.079
  378    HB2  SER  55           HB2      SER  55  -1.552  -2.611 -19.264
  379    HB3  SER  55           HB3      SER  55  -0.892  -0.977 -19.297
  380    HG   SER  55           HG       SER  55  -0.067  -2.141 -17.055
  381    H    SER  56           H        SER  56  -3.694   0.647 -17.159
  382    HA   SER  56           HA       SER  56  -5.403   0.204 -19.506
  383    HB2  SER  56           HB2      SER  56  -6.366   0.880 -16.715
  384    HB3  SER  56           HB3      SER  56  -7.384   0.831 -18.154
  385    HG   SER  56           HG       SER  56  -7.397  -1.123 -16.866
  386    H    TRP  57           H        TRP  57  -6.263   2.048 -20.463
  387    HA   TRP  57           HA       TRP  57  -4.750   4.461 -20.006
  388    HB2  TRP  57           HB2      TRP  57  -5.402   3.516 -22.291
  389    HB3  TRP  57           HB3      TRP  57  -7.026   4.109 -21.960
  390    HD1  TRP  57           HD1      TRP  57  -7.497   6.477 -22.812
  391    HE1  TRP  57           HE1      TRP  57  -6.071   8.503 -23.514
  392    HE3  TRP  57           HE3      TRP  57  -2.864   4.660 -21.634
  393    HZ2  TRP  57           HZ2      TRP  57  -3.345   9.235 -23.559
  394    HZ3  TRP  57           HZ3      TRP  57  -0.899   6.088 -22.038
  395    HH2  TRP  57           HH2      TRP  57  -1.137   8.327 -22.980
  396    H    LEU  58           H        LEU  58  -5.626   6.510 -19.549
  397    HA   LEU  58           HA       LEU  58  -6.998   8.078 -18.643
  398    HB2  LEU  58           HB2      LEU  58  -9.092   5.935 -18.919
  399    HB3  LEU  58           HB3      LEU  58  -9.430   7.503 -18.210
  400    HG   LEU  58           HG       LEU  58  -8.385   7.119 -21.015
  401   HD11  LEU  58          HD11      LEU  58 -10.597   6.115 -20.788
  402   HD12  LEU  58          HD12      LEU  58 -10.659   7.587 -21.758
  403   HD13  LEU  58          HD13      LEU  58 -11.208   7.611 -20.084
  404   HD21  LEU  58          HD21      LEU  58  -9.055   9.449 -19.328
  405   HD22  LEU  58          HD22      LEU  58  -9.593   9.509 -21.008
  406   HD23  LEU  58          HD23      LEU  58  -7.883   9.292 -20.636
  407    H    ASP  59           H        ASP  59  -6.917   4.893 -17.212
  408    HA   ASP  59           HA       ASP  59  -7.827   5.559 -14.636
  409    HB2  ASP  59           HB2      ASP  59  -6.015   3.363 -15.620
  410    HB3  ASP  59           HB3      ASP  59  -6.440   3.532 -13.919
  411    H    VAL  60           H        VAL  60  -4.668   5.821 -16.127
  412    HA   VAL  60           HA       VAL  60  -3.114   6.266 -13.848
  413    HB   VAL  60           HB       VAL  60  -1.524   7.434 -15.381
  414   HG11  VAL  60          HG11      VAL  60  -2.656   4.736 -16.041
  415   HG12  VAL  60          HG12      VAL  60  -1.165   5.139 -15.188
  416   HG13  VAL  60          HG13      VAL  60  -1.281   5.389 -16.930
  417   HG21  VAL  60          HG21      VAL  60  -2.046   8.077 -17.477
  418   HG22  VAL  60          HG22      VAL  60  -3.704   8.047 -16.878
  419   HG23  VAL  60          HG23      VAL  60  -3.064   6.666 -17.768
  420    H    ASP  61           H        ASP  61  -5.419   8.333 -15.361
  421    HA   ASP  61           HA       ASP  61  -4.407  10.855 -14.584
  422    HB2  ASP  61           HB2      ASP  61  -6.285  10.443 -16.224
  423    HB3  ASP  61           HB3      ASP  61  -7.326  10.099 -14.846
  424    H    HIS  62           H        HIS  62  -6.546   8.542 -12.968
  425    HA   HIS  62           HA       HIS  62  -7.051  10.144 -10.684
  426    HB2  HIS  62           HB2      HIS  62  -8.284   7.998 -11.576
  427    HB3  HIS  62           HB3      HIS  62  -7.134   7.154 -10.543
  428    HD2  HIS  62           HD2      HIS  62  -8.027   6.842  -8.037
  429    HE1  HIS  62           HE1      HIS  62 -10.819   9.995  -7.934
  430    H    ILE  63           H        ILE  63  -4.488   7.964 -11.590
  431    HA   ILE  63           HA       ILE  63  -3.333   7.474  -9.082
  432    HB   ILE  63           HB       ILE  63  -2.095   7.640 -11.834
  433   HG12  ILE  63          HG12      ILE  63  -2.553   5.254 -10.035
  434   HG13  ILE  63          HG13      ILE  63  -3.708   5.783 -11.261
  435   HG21  ILE  63          HG21      ILE  63  -0.049   7.634 -10.976
  436   HG22  ILE  63          HG22      ILE  63  -0.430   6.175 -10.061
  437   HG23  ILE  63          HG23      ILE  63  -0.723   7.761  -9.351
  438   HD11  ILE  63          HD11      ILE  63  -2.645   4.460 -12.681
  439   HD12  ILE  63          HD12      ILE  63  -1.336   4.178 -11.534
  440   HD13  ILE  63          HD13      ILE  63  -1.283   5.578 -12.607
  441    H    GLU  64           H        GLU  64  -2.882  10.111 -11.396
  442    HA   GLU  64           HA       GLU  64  -0.919  11.498  -9.886
  443    HB2  GLU  64           HB2      GLU  64  -2.785  12.378 -12.092
  444    HB3  GLU  64           HB3      GLU  64  -1.575  13.437 -11.378
  445    HG2  GLU  64           HG2      GLU  64   0.202  12.008 -12.130
  446    HG3  GLU  64           HG3      GLU  64  -0.953  10.805 -12.700
  447    H    LYS  65           H        LYS  65  -4.431  11.580  -9.970
  448    HA   LYS  65           HA       LYS  65  -4.849  13.983  -8.585
  449    HB2  LYS  65           HB2      LYS  65  -6.543  11.515  -8.890
  450    HB3  LYS  65           HB3      LYS  65  -7.112  12.970  -8.083
  451    HG2  LYS  65           HG2      LYS  65  -6.780  14.252 -10.127
  452    HG3  LYS  65           HG3      LYS  65  -6.172  12.809 -10.941
  453    HD2  LYS  65           HD2      LYS  65  -8.332  11.712 -10.621
  454    HD3  LYS  65           HD3      LYS  65  -8.941  13.140  -9.787
  455    HE2  LYS  65           HE2      LYS  65  -8.615  14.468 -11.814
  456    HE3  LYS  65           HE3      LYS  65  -7.993  13.044 -12.646
  457    HZ1  LYS  65           HZ1      LYS  65 -10.721  13.786 -12.046
  458    HZ2  LYS  65           HZ2      LYS  65 -10.358  12.159 -11.753
  459    HZ3  LYS  65           HZ3      LYS  65 -10.110  12.817 -13.291
  460    H    GLU  66           H        GLU  66  -4.724  10.635  -7.213
  461    HA   GLU  66           HA       GLU  66  -5.036  11.824  -4.572
  462    HB2  GLU  66           HB2      GLU  66  -4.560   8.882  -4.845
  463    HB3  GLU  66           HB3      GLU  66  -5.519   9.771  -3.678
  464    HG2  GLU  66           HG2      GLU  66  -7.104  10.318  -5.582
  465    HG3  GLU  66           HG3      GLU  66  -6.243   9.088  -6.505
  466    H    VAL  67           H        VAL  67  -2.402  11.328  -6.515
  467    HA   VAL  67           HA       VAL  67  -0.531  10.157  -4.806
  468    HB   VAL  67           HB       VAL  67  -0.218  10.789  -7.266
  469   HG11  VAL  67          HG11      VAL  67   0.386  13.425  -5.970
  470   HG12  VAL  67          HG12      VAL  67  -0.620  13.083  -7.380
  471   HG13  VAL  67          HG13      VAL  67   1.136  12.951  -7.493
  472   HG21  VAL  67          HG21      VAL  67   2.314  11.301  -6.765
  473   HG22  VAL  67          HG22      VAL  67   1.606   9.731  -6.389
  474   HG23  VAL  67          HG23      VAL  67   1.826  10.927  -5.111
  475    H    ASP  68           H        ASP  68  -1.796  13.425  -4.848
  476    HA   ASP  68           HA       ASP  68   0.087  14.312  -2.811
  477    HB2  ASP  68           HB2      ASP  68  -2.181  15.705  -4.243
  478    HB3  ASP  68           HB3      ASP  68  -1.287  16.452  -2.922
  479    H    GLN  69           H        GLN  69  -2.666  12.525  -2.841
  480    HA   GLN  69           HA       GLN  69  -3.665  13.562  -0.277
  481    HB2  GLN  69           HB2      GLN  69  -5.002  11.705  -2.255
  482    HB3  GLN  69           HB3      GLN  69  -5.716  12.286  -0.756
  483    HG2  GLN  69           HG2      GLN  69  -4.923  13.983  -3.113
  484    HG3  GLN  69           HG3      GLN  69  -6.563  13.508  -2.680
  485   HE21  GLN  69          HE21      GLN  69  -6.997  14.033  -0.229
  486   HE22  GLN  69          HE22      GLN  69  -6.610  15.654   0.224
  487    H    GLY  70           H        GLY  70  -1.303  11.700  -0.796
  488    HA2  GLY  70           HA2      GLY  70  -0.519  10.211   0.925
  489    HA3  GLY  70           HA3      GLY  70  -2.170   9.664   1.149
  490    H    LYS  71           H        LYS  71  -1.036   9.980  -2.087
  491    HA   LYS  71           HA       LYS  71   0.024   8.523  -3.544
  492    HB2  LYS  71           HB2      LYS  71   1.143   7.179  -1.924
  493    HB3  LYS  71           HB3      LYS  71  -0.375   6.472  -1.378
  494    HG2  LYS  71           HG2      LYS  71   0.892   4.874  -2.692
  495    HG3  LYS  71           HG3      LYS  71  -0.610   5.306  -3.511
  496    HD2  LYS  71           HD2      LYS  71   1.202   5.206  -5.127
  497    HD3  LYS  71           HD3      LYS  71   0.665   6.877  -4.938
  498    HE2  LYS  71           HE2      LYS  71   2.699   6.383  -3.040
  499    HE3  LYS  71           HE3      LYS  71   3.252   5.793  -4.604
  500    HZ1  LYS  71           HZ1      LYS  71   2.317   8.534  -3.952
  501    HZ2  LYS  71           HZ2      LYS  71   2.612   7.994  -5.528
  502    HZ3  LYS  71           HZ3      LYS  71   3.880   8.060  -4.406
  503    H    SER  72           H        SER  72  -0.815   7.499  -5.248
  504    HA   SER  72           HA       SER  72  -3.545   6.430  -5.060
  505    HB2  SER  72           HB2      SER  72  -3.285   8.783  -6.102
  506    HB3  SER  72           HB3      SER  72  -2.569   7.937  -7.466
  507    HG   SER  72           HG       SER  72  -4.786   8.156  -7.804
  508    H    GLY  73           H        GLY  73  -0.374   6.385  -6.588
  509    HA2  GLY  73           HA2      GLY  73  -0.799   4.523  -8.601
  510    HA3  GLY  73           HA3      GLY  73   0.713   4.701  -7.713
  511    H    THR  74           H        THR  74   0.519   3.713  -5.383
  512    HA   THR  74           HA       THR  74  -0.272   0.971  -5.790
  513    HB   THR  74           HB       THR  74   0.748   0.962  -3.290
  514    HG1  THR  74           HG1      THR  74   2.215   2.572  -3.029
  515   HG21  THR  74          HG21      THR  74   2.675   0.064  -4.229
  516   HG22  THR  74          HG22      THR  74   2.630   1.159  -5.611
  517   HG23  THR  74          HG23      THR  74   1.480  -0.172  -5.503
  518    H    ARG  75           H        ARG  75  -1.179   3.689  -3.736
  519    HA   ARG  75           HA       ARG  75  -2.771   2.277  -1.899
  520    HB2  ARG  75           HB2      ARG  75  -1.978   4.633  -1.601
  521    HB3  ARG  75           HB3      ARG  75  -3.157   5.136  -2.799
  522    HG2  ARG  75           HG2      ARG  75  -4.964   4.362  -1.409
  523    HG3  ARG  75           HG3      ARG  75  -3.822   3.760  -0.209
  524    HD2  ARG  75           HD2      ARG  75  -3.022   6.052   0.149
  525    HD3  ARG  75           HD3      ARG  75  -4.193   6.637  -1.035
  526    HE   ARG  75           HE       ARG  75  -5.569   5.182   0.919
  527   HH11  ARG  75          HH11      ARG  75  -6.714   6.248   2.579
  528   HH12  ARG  75          HH12      ARG  75  -6.303   7.879   2.988
  529   HH21  ARG  75          HH21      ARG  75  -3.756   8.130   0.596
  530   HH22  ARG  75          HH22      ARG  75  -4.617   8.958   1.851
  531    H    GLU  76           H        GLU  76  -3.688   3.957  -4.921
  532    HA   GLU  76           HA       GLU  76  -6.451   3.432  -4.723
  533    HB2  GLU  76           HB2      GLU  76  -5.560   5.135  -6.239
  534    HB3  GLU  76           HB3      GLU  76  -4.762   3.895  -7.200
  535    HG2  GLU  76           HG2      GLU  76  -7.027   2.947  -7.688
  536    HG3  GLU  76           HG3      GLU  76  -7.717   4.340  -6.858
  537    H    LEU  77           H        LEU  77  -3.798   1.637  -6.178
  538    HA   LEU  77           HA       LEU  77  -5.294  -0.341  -7.486
  539    HB2  LEU  77           HB2      LEU  77  -2.906   0.044  -7.875
  540    HB3  LEU  77           HB3      LEU  77  -2.542  -0.494  -6.246
  541    HG   LEU  77           HG       LEU  77  -3.389  -2.754  -6.845
  542   HD11  LEU  77          HD11      LEU  77  -4.038  -1.342  -9.343
  543   HD12  LEU  77          HD12      LEU  77  -4.792  -2.753  -8.604
  544   HD13  LEU  77          HD13      LEU  77  -3.305  -2.935  -9.534
  545   HD21  LEU  77          HD21      LEU  77  -1.440  -2.769  -8.838
  546   HD22  LEU  77          HD22      LEU  77  -1.212  -3.078  -7.117
  547   HD23  LEU  77          HD23      LEU  77  -0.991  -1.450  -7.758
  548    H    LEU  78           H        LEU  78  -3.913  -0.273  -4.207
  549    HA   LEU  78           HA       LEU  78  -4.849  -2.870  -3.502
  550    HB2  LEU  78           HB2      LEU  78  -3.959  -0.571  -1.755
  551    HB3  LEU  78           HB3      LEU  78  -4.205  -2.220  -1.198
  552    HG   LEU  78           HG       LEU  78  -2.126  -1.301  -3.192
  553   HD11  LEU  78          HD11      LEU  78  -0.539  -2.022  -1.436
  554   HD12  LEU  78          HD12      LEU  78  -1.905  -2.243  -0.343
  555   HD13  LEU  78          HD13      LEU  78  -1.530  -0.638  -0.974
  556   HD21  LEU  78          HD21      LEU  78  -2.249  -3.410  -3.938
  557   HD22  LEU  78          HD22      LEU  78  -3.193  -3.948  -2.550
  558   HD23  LEU  78          HD23      LEU  78  -1.439  -3.833  -2.430
  559    H    TRP  79           H        TRP  79  -6.122   0.395  -2.979
  560    HA   TRP  79           HA       TRP  79  -8.339  -0.561  -1.392
  561    HB2  TRP  79           HB2      TRP  79  -7.478   2.140  -2.360
  562    HB3  TRP  79           HB3      TRP  79  -9.087   1.908  -1.684
  563    HD1  TRP  79           HD1      TRP  79  -5.486   2.335  -0.692
  564    HE1  TRP  79           HE1      TRP  79  -5.293   2.323   1.877
  565    HE3  TRP  79           HE3      TRP  79 -10.213   0.771   0.470
  566    HZ2  TRP  79           HZ2      TRP  79  -6.928   1.725   4.099
  567    HZ3  TRP  79           HZ3      TRP  79 -10.818   0.505   2.840
  568    HH2  TRP  79           HH2      TRP  79  -9.208   0.972   4.617
  569    H    SER  80           H        SER  80  -7.785  -0.544  -4.662
  570    HA   SER  80           HA       SER  80 -10.162   0.404  -5.774
  571    HB2  SER  80           HB2      SER  80  -8.195  -0.111  -7.127
  572    HB3  SER  80           HB3      SER  80  -8.377  -1.828  -6.766
  573    HG   SER  80           HG       SER  80 -10.686  -1.130  -7.704
  574    H    TRP  81           H        TRP  81  -9.417  -2.855  -4.534
  575    HA   TRP  81           HA       TRP  81 -12.064  -3.774  -5.287
  576    HB2  TRP  81           HB2      TRP  81  -9.614  -5.065  -4.162
  577    HB3  TRP  81           HB3      TRP  81 -11.170  -5.853  -3.905
  578    HD1  TRP  81           HD1      TRP  81  -8.525  -5.284  -6.518
  579    HE1  TRP  81           HE1      TRP  81  -9.176  -6.514  -8.684
  580    HE3  TRP  81           HE3      TRP  81 -13.338  -6.535  -5.327
  581    HZ2  TRP  81           HZ2      TRP  81 -11.431  -7.840  -9.745
  582    HZ3  TRP  81           HZ3      TRP  81 -14.673  -7.785  -6.973
  583    HH2  TRP  81           HH2      TRP  81 -13.738  -8.423  -9.137
  584    H    ALA  82           H        ALA  82 -10.624  -4.623  -2.186
  585    HA   ALA  82           HA       ALA  82 -13.026  -3.523  -0.878
  586    HB1  ALA  82           HB1      ALA  82 -11.404  -5.964  -0.404
  587    HB2  ALA  82           HB2      ALA  82 -13.148  -5.724  -0.303
  588    HB3  ALA  82           HB3      ALA  82 -12.104  -5.168   1.006
  589    H    GLN  83           H        GLN  83 -10.067  -4.525   0.688
  590    HA   GLN  83           HA       GLN  83  -9.629  -1.761   1.613
  591    HB2  GLN  83           HB2      GLN  83  -9.042  -4.424   2.933
  592    HB3  GLN  83           HB3      GLN  83  -8.430  -2.887   3.541
  593    HG2  GLN  83           HG2      GLN  83 -10.628  -2.097   3.986
  594    HG3  GLN  83           HG3      GLN  83 -11.354  -3.462   3.143
  595   HE21  GLN  83          HE21      GLN  83 -11.287  -2.337   6.026
  596   HE22  GLN  83          HE22      GLN  83 -11.055  -3.755   6.983
  597    H    LYS  84           H        LYS  84  -7.876  -4.800   1.053
  598    HA   LYS  84           HA       LYS  84  -5.890  -3.294  -0.489
  599    HB2  LYS  84           HB2      LYS  84  -4.620  -3.684   1.451
  600    HB3  LYS  84           HB3      LYS  84  -5.366  -5.249   1.742
  601    HG2  LYS  84           HG2      LYS  84  -4.044  -6.307   0.137
  602    HG3  LYS  84           HG3      LYS  84  -3.627  -4.794  -0.651
  603    HD2  LYS  84           HD2      LYS  84  -1.726  -5.675   0.567
  604    HD3  LYS  84           HD3      LYS  84  -2.266  -4.166   1.294
  605    HE2  LYS  84           HE2      LYS  84  -1.685  -5.953   2.931
  606    HE3  LYS  84           HE3      LYS  84  -3.329  -5.331   3.087
  607    HZ1  LYS  84           HZ1      LYS  84  -3.043  -7.631   1.341
  608    HZ2  LYS  84           HZ2      LYS  84  -4.213  -7.306   2.526
  609    HZ3  LYS  84           HZ3      LYS  84  -2.701  -7.927   2.974
  610    H    ASN  85           H        ASN  85  -7.362  -6.384   0.306
  611    HA   ASN  85           HA       ASN  85  -7.784  -8.294  -0.837
  612    HB2  ASN  85           HB2      ASN  85  -9.180  -6.453  -2.027
  613    HB3  ASN  85           HB3      ASN  85  -8.030  -6.665  -3.345
  614   HD21  ASN  85          HD21      ASN  85  -9.160  -7.720  -4.852
  615   HD22  ASN  85          HD22      ASN  85  -9.992  -9.213  -4.607
  616    H    LYS  86           H        LYS  86  -5.010  -7.513  -0.706
  617    HA   LYS  86           HA       LYS  86  -4.000  -9.134  -2.918
  618    HB2  LYS  86           HB2      LYS  86  -3.316  -6.313  -2.328
  619    HB3  LYS  86           HB3      LYS  86  -1.943  -7.374  -2.599
  620    HG2  LYS  86           HG2      LYS  86  -2.289  -6.681  -4.726
  621    HG3  LYS  86           HG3      LYS  86  -3.380  -8.069  -4.721
  622    HD2  LYS  86           HD2      LYS  86  -5.247  -6.552  -4.165
  623    HD3  LYS  86           HD3      LYS  86  -4.136  -5.184  -4.250
  624    HE2  LYS  86           HE2      LYS  86  -3.664  -5.778  -6.609
  625    HE3  LYS  86           HE3      LYS  86  -4.876  -7.053  -6.495
  626    HZ1  LYS  86           HZ1      LYS  86  -6.560  -5.413  -6.079
  627    HZ2  LYS  86           HZ2      LYS  86  -5.742  -5.013  -7.503
  628    HZ3  LYS  86           HZ3      LYS  86  -5.420  -4.161  -6.077
  629    H    THR  87           H        THR  87  -1.737  -9.933  -2.387
  630    HA   THR  87           HA       THR  87  -1.369 -10.032   0.529
  631    HB   THR  87           HB       THR  87  -0.605 -12.333   0.395
  632    HG1  THR  87           HG1      THR  87  -1.368 -13.217  -1.921
  633   HG21  THR  87          HG21      THR  87  -3.002 -11.915   0.765
  634   HG22  THR  87          HG22      THR  87  -2.724 -13.434  -0.087
  635   HG23  THR  87          HG23      THR  87  -3.280 -12.013  -0.974
  636    H    ILE  88           H        ILE  88   0.823 -10.540   1.204
  637    HA   ILE  88           HA       ILE  88   2.693  -8.826   0.052
  638    HB   ILE  88           HB       ILE  88   2.800 -10.909   2.184
  639   HG12  ILE  88          HG12      ILE  88   3.652  -8.848   3.453
  640   HG13  ILE  88          HG13      ILE  88   3.241  -7.926   2.014
  641   HG21  ILE  88          HG21      ILE  88   5.190  -9.730   0.840
  642   HG22  ILE  88          HG22      ILE  88   4.904 -11.387   1.369
  643   HG23  ILE  88          HG23      ILE  88   5.230 -10.127   2.558
  644   HD11  ILE  88          HD11      ILE  88   0.930  -8.490   2.258
  645   HD12  ILE  88          HD12      ILE  88   1.528  -7.878   3.800
  646   HD13  ILE  88          HD13      ILE  88   1.294  -9.611   3.570
  647    H    GLY  89           H        GLY  89   2.360 -12.354  -0.273
  648    HA2  GLY  89           HA2      GLY  89   4.754 -12.804  -1.677
  649    HA3  GLY  89           HA3      GLY  89   3.319 -13.819  -1.768
  650    H    ASP  90           H        ASP  90   1.524 -11.953  -2.878
  651    HA   ASP  90           HA       ASP  90   2.129 -12.204  -5.627
  652    HB2  ASP  90           HB2      ASP  90   0.004 -10.648  -4.159
  653    HB3  ASP  90           HB3      ASP  90   0.118 -10.659  -5.913
  654    H    LEU  91           H        LEU  91   2.333  -9.463  -3.412
  655    HA   LEU  91           HA       LEU  91   3.034  -7.577  -5.444
  656    HB2  LEU  91           HB2      LEU  91   2.430  -7.492  -2.648
  657    HB3  LEU  91           HB3      LEU  91   3.916  -6.613  -2.942
  658    HG   LEU  91           HG       LEU  91   2.221  -4.982  -3.075
  659   HD11  LEU  91          HD11      LEU  91   3.798  -5.469  -5.236
  660   HD12  LEU  91          HD12      LEU  91   2.757  -4.057  -5.041
  661   HD13  LEU  91          HD13      LEU  91   2.194  -5.446  -5.971
  662   HD21  LEU  91          HD21      LEU  91   0.676  -7.141  -4.434
  663   HD22  LEU  91          HD22      LEU  91   0.292  -5.460  -4.801
  664   HD23  LEU  91          HD23      LEU  91   0.193  -6.044  -3.139
  665    H    LEU  92           H        LEU  92   4.844  -9.721  -3.340
  666    HA   LEU  92           HA       LEU  92   7.360  -8.495  -3.517
  667    HB2  LEU  92           HB2      LEU  92   6.569 -11.378  -3.198
  668    HB3  LEU  92           HB3      LEU  92   8.251 -10.874  -3.212
  669    HG   LEU  92           HG       LEU  92   6.190  -9.878  -1.242
  670   HD11  LEU  92          HD11      LEU  92   6.910 -11.455   0.297
  671   HD12  LEU  92          HD12      LEU  92   8.394 -11.796  -0.593
  672   HD13  LEU  92          HD13      LEU  92   6.847 -12.383  -1.203
  673   HD21  LEU  92          HD21      LEU  92   8.787  -9.644  -0.236
  674   HD22  LEU  92          HD22      LEU  92   7.730  -8.341  -0.780
  675   HD23  LEU  92          HD23      LEU  92   8.877  -9.073  -1.902
  676    H    GLN  93           H        GLN  93   5.689 -10.675  -5.676
  677    HA   GLN  93           HA       GLN  93   7.727 -11.229  -7.505
  678    HB2  GLN  93           HB2      GLN  93   5.810 -12.516  -7.752
  679    HB3  GLN  93           HB3      GLN  93   4.738 -11.139  -7.572
  680    HG2  GLN  93           HG2      GLN  93   5.591 -10.393  -9.855
  681    HG3  GLN  93           HG3      GLN  93   6.260 -12.018  -9.996
  682   HE21  GLN  93          HE21      GLN  93   3.237 -10.988  -8.468
  683   HE22  GLN  93          HE22      GLN  93   2.202 -11.891  -9.522
  684    H    VAL  94           H        VAL  94   5.350  -8.596  -7.432
  685    HA   VAL  94           HA       VAL  94   6.286  -7.287  -9.784
  686    HB   VAL  94           HB       VAL  94   4.608  -6.218  -7.502
  687   HG11  VAL  94          HG11      VAL  94   4.548  -5.072 -10.252
  688   HG12  VAL  94          HG12      VAL  94   5.841  -4.597  -9.152
  689   HG13  VAL  94          HG13      VAL  94   4.158  -4.319  -8.707
  690   HG21  VAL  94          HG21      VAL  94   2.939  -7.423  -8.335
  691   HG22  VAL  94          HG22      VAL  94   4.019  -8.093  -9.557
  692   HG23  VAL  94          HG23      VAL  94   3.123  -6.610  -9.889
  693    H    LEU  95           H        LEU  95   6.900  -6.910  -6.335
  694    HA   LEU  95           HA       LEU  95   8.343  -4.523  -6.316
  695    HB2  LEU  95           HB2      LEU  95   8.115  -6.890  -4.556
  696    HB3  LEU  95           HB3      LEU  95   9.548  -5.913  -4.332
  697    HG   LEU  95           HG       LEU  95   8.332  -4.070  -3.570
  698   HD11  LEU  95          HD11      LEU  95   6.092  -5.252  -5.115
  699   HD12  LEU  95          HD12      LEU  95   6.644  -3.579  -5.015
  700   HD13  LEU  95          HD13      LEU  95   5.701  -4.276  -3.700
  701   HD21  LEU  95          HD21      LEU  95   6.754  -6.456  -2.625
  702   HD22  LEU  95          HD22      LEU  95   6.928  -4.910  -1.796
  703   HD23  LEU  95          HD23      LEU  95   8.326  -5.965  -1.995
  704    H    GLN  96           H        GLN  96   9.427  -7.835  -6.906
  705    HA   GLN  96           HA       GLN  96  12.197  -7.310  -6.958
  706    HB2  GLN  96           HB2      GLN  96  10.541  -9.468  -8.269
  707    HB3  GLN  96           HB3      GLN  96  12.298  -9.435  -8.332
  708    HG2  GLN  96           HG2      GLN  96  12.386  -9.552  -5.891
  709    HG3  GLN  96           HG3      GLN  96  10.624  -9.595  -5.836
  710   HE21  GLN  96          HE21      GLN  96  10.100 -11.569  -5.200
  711   HE22  GLN  96          HE22      GLN  96  10.691 -13.040  -5.884
  712    H    GLU  97           H        GLU  97   9.718  -7.171  -9.452
  713    HA   GLU  97           HA       GLU  97  11.402  -6.848 -11.684
  714    HB2  GLU  97           HB2      GLU  97   8.547  -6.010 -11.173
  715    HB3  GLU  97           HB3      GLU  97   9.335  -5.813 -12.735
  716    HG2  GLU  97           HG2      GLU  97   8.888  -8.425 -11.297
  717    HG3  GLU  97           HG3      GLU  97   7.964  -7.822 -12.671
  718    H    MET  98           H        MET  98   9.947  -4.459  -9.489
  719    HA   MET  98           HA       MET  98  11.180  -2.289 -10.989
  720    HB2  MET  98           HB2      MET  98   9.346  -2.318  -8.602
  721    HB3  MET  98           HB3      MET  98  10.080  -0.846  -9.220
  722    HG2  MET  98           HG2      MET  98   8.242  -2.680 -10.742
  723    HG3  MET  98           HG3      MET  98   7.817  -1.116 -10.050
  724    HE1  MET  98           HE1      MET  98   8.962   0.975 -10.530
  725    HE2  MET  98           HE2      MET  98   9.350   1.488 -12.174
  726    HE3  MET  98           HE3      MET  98  10.603   0.787 -11.147
  727    H    GLY  99           H        GLY  99  12.080  -4.310  -8.434
  728    HA2  GLY  99           HA2      GLY  99  14.061  -4.315  -7.227
  729    HA3  GLY  99           HA3      GLY  99  14.511  -2.827  -8.043
  730    H    HIS 100           H        HIS 100  11.628  -3.433  -6.098
  731    HA   HIS 100           HA       HIS 100  12.033  -1.044  -4.573
  732    HB2  HIS 100           HB2      HIS 100   9.984  -3.206  -4.668
  733    HB3  HIS 100           HB3      HIS 100  10.045  -2.179  -3.241
  734    HD2  HIS 100           HD2      HIS 100   8.491  -0.030  -3.480
  735    HE1  HIS 100           HE1      HIS 100   8.452   0.302  -7.679
  736    H    ARG 101           H        ARG 101  14.099  -1.485  -3.656
  737    HA   ARG 101           HA       ARG 101  14.692  -3.622  -1.939
  738    HB2  ARG 101           HB2      ARG 101  15.802  -0.832  -2.165
  739    HB3  ARG 101           HB3      ARG 101  16.487  -2.046  -1.087
  740    HG2  ARG 101           HG2      ARG 101  17.020  -3.474  -2.951
  741    HG3  ARG 101           HG3      ARG 101  16.208  -2.375  -4.069
  742    HD2  ARG 101           HD2      ARG 101  17.833  -0.634  -3.557
  743    HD3  ARG 101           HD3      ARG 101  18.624  -1.697  -2.395
  744    HE   ARG 101           HE       ARG 101  19.644  -2.801  -4.130
  745   HH11  ARG 101          HH11      ARG 101  20.287  -3.075  -6.298
  746   HH12  ARG 101          HH12      ARG 101  19.414  -2.271  -7.559
  747   HH21  ARG 101          HH21      ARG 101  17.134  -0.735  -5.390
  748   HH22  ARG 101          HH22      ARG 101  17.616  -0.938  -7.043
  749    H    ARG 102           H        ARG 102  13.394  -0.387  -1.215
  750    HA   ARG 102           HA       ARG 102  13.523  -0.586   1.590
  751    HB2  ARG 102           HB2      ARG 102  13.142   1.548   0.410
  752    HB3  ARG 102           HB3      ARG 102  11.546   0.987  -0.073
  753    HG2  ARG 102           HG2      ARG 102  11.227   2.416   1.779
  754    HG3  ARG 102           HG3      ARG 102  10.997   0.764   2.370
  755    HD2  ARG 102           HD2      ARG 102  12.326   2.073   3.939
  756    HD3  ARG 102           HD3      ARG 102  13.274   0.757   3.252
  757    HE   ARG 102           HE       ARG 102  14.637   2.303   2.224
  758   HH11  ARG 102          HH11      ARG 102  15.474   4.393   1.887
  759   HH12  ARG 102          HH12      ARG 102  14.531   5.776   2.332
  760   HH21  ARG 102          HH21      ARG 102  11.821   3.902   3.515
  761   HH22  ARG 102          HH22      ARG 102  12.448   5.496   3.262
  762    H    ALA 103           H        ALA 103  11.020  -1.472  -0.716
  763    HA   ALA 103           HA       ALA 103   8.996  -2.142   1.119
  764    HB1  ALA 103           HB1      ALA 103   7.898  -3.214  -0.683
  765    HB2  ALA 103           HB2      ALA 103   9.411  -3.483  -1.546
  766    HB3  ALA 103           HB3      ALA 103   8.766  -1.849  -1.386
  767    H    ILE 104           H        ILE 104  11.665  -3.996  -0.256
  768    HA   ILE 104           HA       ILE 104  10.976  -6.521   0.771
  769    HB   ILE 104           HB       ILE 104  13.660  -5.349   0.029
  770   HG12  ILE 104          HG12      ILE 104  11.984  -7.434  -1.383
  771   HG13  ILE 104          HG13      ILE 104  11.902  -5.713  -1.748
  772   HG21  ILE 104          HG21      ILE 104  13.765  -8.168  -0.061
  773   HG22  ILE 104          HG22      ILE 104  13.131  -7.729   1.524
  774   HG23  ILE 104          HG23      ILE 104  14.680  -7.079   0.982
  775   HD11  ILE 104          HD11      ILE 104  13.532  -7.527  -2.971
  776   HD12  ILE 104          HD12      ILE 104  14.613  -6.778  -1.794
  777   HD13  ILE 104          HD13      ILE 104  13.760  -5.779  -2.971
  778    H    HIS 105           H        HIS 105  12.949  -3.891   2.127
  779    HA   HIS 105           HA       HIS 105  13.793  -5.262   4.436
  780    HB2  HIS 105           HB2      HIS 105  13.493  -2.332   3.811
  781    HB3  HIS 105           HB3      HIS 105  14.052  -2.889   5.384
  782    HD2  HIS 105           HD2      HIS 105  15.462  -1.979   2.027
  783    HE1  HIS 105           HE1      HIS 105  18.433  -4.331   3.872
  784    H    LEU 106           H        LEU 106  10.916  -3.240   3.858
  785    HA   LEU 106           HA       LEU 106  10.033  -3.541   6.591
  786    HB2  LEU 106           HB2      LEU 106   9.395  -1.855   4.418
  787    HB3  LEU 106           HB3      LEU 106   7.918  -2.683   4.870
  788    HG   LEU 106           HG       LEU 106   7.763  -0.833   6.207
  789   HD11  LEU 106          HD11      LEU 106   9.531  -2.176   8.168
  790   HD12  LEU 106          HD12      LEU 106   8.148  -3.081   7.550
  791   HD13  LEU 106          HD13      LEU 106   7.901  -1.533   8.360
  792   HD21  LEU 106          HD21      LEU 106   9.447   0.612   6.136
  793   HD22  LEU 106          HD22      LEU 106  10.596  -0.664   5.726
  794   HD23  LEU 106          HD23      LEU 106  10.227  -0.321   7.415
  795    H    ILE 107           H        ILE 107   9.561  -5.284   3.640
  796    HA   ILE 107           HA       ILE 107   7.085  -6.498   4.233
  797    HB   ILE 107           HB       ILE 107   8.532  -6.455   2.012
  798   HG12  ILE 107          HG12      ILE 107   7.203  -8.700   1.445
  799   HG13  ILE 107          HG13      ILE 107   6.441  -8.319   2.988
  800   HG21  ILE 107          HG21      ILE 107   9.540  -8.602   1.495
  801   HG22  ILE 107          HG22      ILE 107   9.182  -9.184   3.120
  802   HG23  ILE 107          HG23      ILE 107  10.337  -7.870   2.889
  803   HD11  ILE 107          HD11      ILE 107   5.196  -7.418   1.087
  804   HD12  ILE 107          HD12      ILE 107   6.604  -6.465   0.622
  805   HD13  ILE 107          HD13      ILE 107   5.786  -6.141   2.151
  806    H    THR 108           H        THR 108  10.220  -7.009   5.494
  807    HA   THR 108           HA       THR 108   9.958  -9.732   6.276
  808    HB   THR 108           HB       THR 108  11.902  -9.339   7.709
  809    HG1  THR 108           HG1      THR 108  11.953  -6.625   6.892
  810   HG21  THR 108          HG21      THR 108  11.997  -8.159   4.939
  811   HG22  THR 108          HG22      THR 108  12.483  -9.773   5.462
  812   HG23  THR 108          HG23      THR 108  13.444  -8.368   5.925
  813    H    ASN 109           H        ASN 109   8.383  -6.989   7.372
  814    HA   ASN 109           HA       ASN 109   8.322  -7.480  10.172
  815    HB2  ASN 109           HB2      ASN 109   7.675  -5.330   8.925
  816    HB3  ASN 109           HB3      ASN 109   6.124  -6.110   8.630
  817   HD21  ASN 109          HD21      ASN 109   4.862  -4.827   9.870
  818   HD22  ASN 109          HD22      ASN 109   5.010  -4.694  11.587
  819    H    TYR 110           H        TYR 110   6.562  -8.816   7.471
  820    HA   TYR 110           HA       TYR 110   4.762 -10.195   9.334
  821    HB2  TYR 110           HB2      TYR 110   4.005  -8.910   7.128
  822    HB3  TYR 110           HB3      TYR 110   4.436 -10.439   6.372
  823    HD1  TYR 110           HD1      TYR 110   3.360 -11.298   9.569
  824    HD2  TYR 110           HD2      TYR 110   1.814  -9.909   5.846
  825    HE1  TYR 110           HE1      TYR 110   1.156 -12.197  10.151
  826    HE2  TYR 110           HE2      TYR 110  -0.390 -10.814   6.430
  827    HH   TYR 110           HH       TYR 110  -0.964 -13.022   8.595
  828    H    GLY 111           H        GLY 111   5.663 -12.017  10.050
  829    HA2  GLY 111           HA2      GLY 111   7.723 -13.450   8.794
  830    HA3  GLY 111           HA3      GLY 111   6.728 -14.046  10.108
  831    H    ALA 112           H        ALA 112   4.224 -14.020   8.742
  832    HA   ALA 112           HA       ALA 112   4.707 -16.017   6.634
  833    HB1  ALA 112           HB1      ALA 112   2.541 -16.197   8.724
  834    HB2  ALA 112           HB2      ALA 112   4.051 -17.105   8.761
  835    HB3  ALA 112           HB3      ALA 112   2.893 -17.374   7.460
  836    H    VAL 113           H        VAL 113   3.185 -16.093   4.951
  837    HA   VAL 113           HA       VAL 113   1.639 -13.627   4.675
  838    HB   VAL 113           HB       VAL 113   2.326 -15.708   2.588
  839   HG11  VAL 113          HG11      VAL 113   1.316 -12.927   2.067
  840   HG12  VAL 113          HG12      VAL 113   0.222 -14.297   2.264
  841   HG13  VAL 113          HG13      VAL 113   1.406 -14.296   0.957
  842   HG21  VAL 113          HG21      VAL 113   3.863 -13.932   1.727
  843   HG22  VAL 113          HG22      VAL 113   4.335 -14.614   3.285
  844   HG23  VAL 113          HG23      VAL 113   3.563 -13.029   3.215
  845    H    LEU 114           H        LEU 114  -0.472 -13.641   5.024
  846    HA   LEU 114           HA       LEU 114  -1.906 -16.206   4.933
  847    HB2  LEU 114           HB2      LEU 114  -1.934 -15.102   7.111
  848    HB3  LEU 114           HB3      LEU 114  -2.562 -13.636   6.383
  849    HG   LEU 114           HG       LEU 114  -4.644 -14.838   5.799
  850   HD11  LEU 114          HD11      LEU 114  -3.069 -17.120   6.665
  851   HD12  LEU 114          HD12      LEU 114  -4.544 -17.062   5.700
  852   HD13  LEU 114          HD13      LEU 114  -4.642 -17.043   7.460
  853   HD21  LEU 114          HD21      LEU 114  -4.351 -13.558   7.925
  854   HD22  LEU 114          HD22      LEU 114  -3.991 -15.087   8.727
  855   HD23  LEU 114          HD23      LEU 114  -5.573 -14.829   7.994
  856    H    SER 115           H        SER 115  -3.367 -16.513   3.367
  857    HA   SER 115           HA       SER 115  -4.230 -14.165   1.820
  858    HB2  SER 115           HB2      SER 115  -4.100 -17.069   0.962
  859    HB3  SER 115           HB3      SER 115  -4.603 -15.717  -0.052
  860    HG   SER 115           HG       SER 115  -2.082 -15.727   1.212
  861    HA   PRO 116           HA       PRO 116  -8.175 -15.276   3.747
  862    HB2  PRO 116           HB2      PRO 116  -9.377 -12.903   3.325
  863    HB3  PRO 116           HB3      PRO 116  -8.184 -13.133   4.610
  864    HG2  PRO 116           HG2      PRO 116  -7.824 -11.939   1.884
  865    HG3  PRO 116           HG3      PRO 116  -7.223 -11.354   3.447
  866    HD2  PRO 116           HD2      PRO 116  -5.680 -12.748   1.700
  867    HD3  PRO 116           HD3      PRO 116  -5.452 -12.825   3.459
  868    H    SER 117           H        SER 117 -10.330 -15.570   2.950
  869    HA   SER 117           HA       SER 117 -10.483 -16.383   0.256
  870    HB2  SER 117           HB2      SER 117 -12.710 -15.833   2.239
  871    HB3  SER 117           HB3      SER 117 -12.900 -16.697   0.712
  872    HG   SER 117           HG       SER 117 -12.580 -18.275   2.175
  873    H    GLU 118           H        GLU 118 -11.281 -15.404  -1.555
  874    HA   GLU 118           HA       GLU 118 -12.177 -12.611  -1.267
  875    HB2  GLU 118           HB2      GLU 118 -10.433 -13.798  -3.436
  876    HB3  GLU 118           HB3      GLU 118 -11.069 -12.162  -3.447
  877    HG2  GLU 118           HG2      GLU 118  -9.807 -11.634  -1.438
  878    HG3  GLU 118           HG3      GLU 118  -9.200 -13.288  -1.369
  879    H    LYS 119           H        LYS 119 -14.001 -12.048  -2.320
  880    HA   LYS 119           HA       LYS 119 -15.721 -14.026  -3.363
  881    HB2  LYS 119           HB2      LYS 119 -15.822 -11.012  -3.465
  882    HB3  LYS 119           HB3      LYS 119 -17.100 -12.034  -4.108
  883    HG2  LYS 119           HG2      LYS 119 -17.533 -12.955  -1.928
  884    HG3  LYS 119           HG3      LYS 119 -16.161 -12.082  -1.248
  885    HD2  LYS 119           HD2      LYS 119 -18.149 -10.883  -0.675
  886    HD3  LYS 119           HD3      LYS 119 -17.293  -9.950  -1.904
  887    HE2  LYS 119           HE2      LYS 119 -18.786 -10.794  -3.621
  888    HE3  LYS 119           HE3      LYS 119 -19.605 -11.812  -2.439
  889    HZ1  LYS 119           HZ1      LYS 119 -19.514  -8.845  -2.348
  890    HZ2  LYS 119           HZ2      LYS 119 -20.374  -9.854  -1.297
  891    HZ3  LYS 119           HZ3      LYS 119 -20.819  -9.755  -2.925
  892    H    SER 120           H        SER 120 -13.638 -11.642  -4.899
  893    HA   SER 120           HA       SER 120 -12.870 -11.371  -7.015
  894    HB2  SER 120           HB2      SER 120 -12.384 -13.880  -6.601
  895    HB3  SER 120           HB3      SER 120 -13.755 -14.174  -7.671
  896    HG   SER 120           HG       SER 120 -11.326 -13.787  -8.423
  897    H    TYR 121           H        TYR 121 -13.859 -12.630  -9.425
  898    HA   TYR 121           HA       TYR 121 -15.305 -12.169 -11.112
  899    HB2  TYR 121           HB2      TYR 121 -17.317 -12.485  -8.874
  900    HB3  TYR 121           HB3      TYR 121 -17.731 -12.432 -10.585
  901    HD1  TYR 121           HD1      TYR 121 -16.361 -14.458  -7.883
  902    HD2  TYR 121           HD2      TYR 121 -17.092 -14.288 -12.072
  903    HE1  TYR 121           HE1      TYR 121 -16.014 -16.886  -8.037
  904    HE2  TYR 121           HE2      TYR 121 -16.746 -16.716 -12.236
  905    HH   TYR 121           HH       TYR 121 -15.226 -18.492 -10.311
  906    H    GLN 122           H        GLN 122 -17.974 -10.769  -9.884
  907    HA   GLN 122           HA       GLN 122 -18.878  -8.697  -9.995
  908    HB2  GLN 122           HB2      GLN 122 -16.181  -7.960  -8.849
  909    HB3  GLN 122           HB3      GLN 122 -17.543  -6.854  -8.948
  910    HG2  GLN 122           HG2      GLN 122 -18.854  -8.343  -7.515
  911    HG3  GLN 122           HG3      GLN 122 -17.478  -9.441  -7.409
  912   HE21  GLN 122          HE21      GLN 122 -16.853  -9.303  -5.359
  913   HE22  GLN 122          HE22      GLN 122 -16.457  -7.841  -4.530
  914    H    GLU 123           H        GLU 123 -16.166  -6.738 -10.415
  915    HA   GLU 123           HA       GLU 123 -16.534  -6.720 -13.335
  916    HB2  GLU 123           HB2      GLU 123 -16.290  -4.345 -11.479
  917    HB3  GLU 123           HB3      GLU 123 -16.174  -4.233 -13.227
  918    HG2  GLU 123           HG2      GLU 123 -18.450  -5.044 -13.456
  919    HG3  GLU 123           HG3      GLU 123 -18.572  -5.234 -11.709
  920    H    GLY 124           H        GLY 124 -14.704  -6.383 -14.579
  921    HA2  GLY 124           HA2      GLY 124 -12.235  -5.432 -13.675
  922    HA3  GLY 124           HA3      GLY 124 -12.234  -7.179 -13.476
  Start of MODEL    9
    1    H1   SER   1           HT1      SER   1   4.537  11.489 -20.630
    2    H2   SER   1           HT2      SER   1   5.188  11.819 -19.102
    3    H3   SER   1           HT3      SER   1   4.101  12.904 -19.811
    4    HA   SER   1           HA       SER   1   2.347  11.234 -19.716
    5    HB2  SER   1           HB2      SER   1   3.555   9.488 -17.782
    6    HB3  SER   1           HB3      SER   1   2.861   9.081 -19.354
    7    HG   SER   1           HG       SER   1   5.223  10.253 -19.732
    8    H    GLU   2           H        GLU   2   4.296  13.158 -17.941
    9    HA   GLU   2           HA       GLU   2   2.479  13.105 -15.618
   10    HB2  GLU   2           HB2      GLU   2   5.409  13.865 -15.697
   11    HB3  GLU   2           HB3      GLU   2   4.369  14.042 -14.293
   12    HG2  GLU   2           HG2      GLU   2   4.032  11.626 -14.226
   13    HG3  GLU   2           HG3      GLU   2   5.054  11.441 -15.649
   14    H    PHE   3           H        PHE   3   1.492  14.982 -15.066
   15    HA   PHE   3           HA       PHE   3   2.039  17.306 -16.782
   16    HB2  PHE   3           HB2      PHE   3  -0.408  16.620 -15.140
   17    HB3  PHE   3           HB3      PHE   3  -0.223  18.078 -16.110
   18    HD1  PHE   3           HD1      PHE   3  -1.046  14.568 -16.114
   19    HD2  PHE   3           HD2      PHE   3  -0.044  17.885 -18.587
   20    HE1  PHE   3           HE1      PHE   3  -1.929  13.370 -18.072
   21    HE2  PHE   3           HE2      PHE   3  -0.927  16.693 -20.550
   22    HZ   PHE   3           HZ       PHE   3  -1.871  14.433 -20.293
   23    H    GLY   4           H        GLY   4   3.066  16.294 -13.918
   24    HA2  GLY   4           HA2      GLY   4   4.117  17.430 -12.198
   25    HA3  GLY   4           HA3      GLY   4   3.689  18.936 -12.997
   26    H    SER   5           H        SER   5   3.197  19.839 -10.939
   27    HA   SER   5           HA       SER   5   1.853  20.476  -9.221
   28    HB2  SER   5           HB2      SER   5  -0.306  19.255 -10.955
   29    HB3  SER   5           HB3      SER   5  -0.577  20.358  -9.607
   30    HG   SER   5           HG       SER   5   0.453  20.866 -12.154
   31    H    MET   6           H        MET   6   3.180  18.165  -8.671
   32    HA   MET   6           HA       MET   6   1.192  16.623  -7.144
   33    HB2  MET   6           HB2      MET   6   3.643  15.606  -8.588
   34    HB3  MET   6           HB3      MET   6   2.728  14.650  -7.429
   35    HG2  MET   6           HG2      MET   6   0.743  14.830  -8.836
   36    HG3  MET   6           HG3      MET   6   1.650  15.803  -9.995
   37    HE1  MET   6           HE1      MET   6   3.285  15.165 -11.461
   38    HE2  MET   6           HE2      MET   6   3.637  13.537 -12.038
   39    HE3  MET   6           HE3      MET   6   4.485  14.176 -10.630
   40    H    ALA   7           H        ALA   7   1.791  15.920  -5.096
   41    HA   ALA   7           HA       ALA   7   4.383  16.688  -4.019
   42    HB1  ALA   7           HB1      ALA   7   3.706  18.363  -2.684
   43    HB2  ALA   7           HB2      ALA   7   2.207  17.537  -2.256
   44    HB3  ALA   7           HB3      ALA   7   2.308  18.460  -3.755
   45    H    GLY   8           H        GLY   8   4.705  15.787  -1.808
   46    HA2  GLY   8           HA2      GLY   8   2.812  13.792  -0.913
   47    HA3  GLY   8           HA3      GLY   8   4.284  13.125  -1.599
   48    H    ASN   9           H        ASN   9   4.005  12.318   0.799
   49    HA   ASN   9           HA       ASN   9   5.981  13.796   2.340
   50    HB2  ASN   9           HB2      ASN   9   4.599  13.683   4.418
   51    HB3  ASN   9           HB3      ASN   9   3.943  14.770   3.201
   52   HD21  ASN   9          HD21      ASN   9   1.833  14.668   3.061
   53   HD22  ASN   9          HD22      ASN   9   0.856  13.263   3.296
   54    H    CYS  10           H        CYS  10   6.248  12.423   4.564
   55    HA   CYS  10           HA       CYS  10   6.488   9.620   3.684
   56    HB2  CYS  10           HB2      CYS  10   8.263  11.169   5.585
   57    HB3  CYS  10           HB3      CYS  10   8.444   9.463   5.195
   58    HG   CYS  10           HG       CYS  10   8.764  10.181   2.358
   59    H    GLY  11           H        GLY  11   6.100   7.968   5.192
   60    HA2  GLY  11           HA2      GLY  11   4.438   8.824   7.473
   61    HA3  GLY  11           HA3      GLY  11   4.275   7.289   6.631
   62    H    ALA  12           H        ALA  12   4.761   8.023   9.506
   63    HA   ALA  12           HA       ALA  12   7.371   7.329  10.276
   64    HB1  ALA  12           HB1      ALA  12   6.434   6.985  12.505
   65    HB2  ALA  12           HB2      ALA  12   4.805   7.024  11.829
   66    HB3  ALA  12           HB3      ALA  12   5.820   8.465  11.770
   67    H    ARG  13           H        ARG  13   4.492   5.346   9.780
   68    HA   ARG  13           HA       ARG  13   4.181   3.125   9.456
   69    HB2  ARG  13           HB2      ARG  13   7.009   3.495   8.776
   70    HB3  ARG  13           HB3      ARG  13   6.622   1.866   9.311
   71    HG2  ARG  13           HG2      ARG  13   5.659   1.377   7.372
   72    HG3  ARG  13           HG3      ARG  13   4.662   2.833   7.425
   73    HD2  ARG  13           HD2      ARG  13   6.085   2.833   5.451
   74    HD3  ARG  13           HD3      ARG  13   6.525   4.144   6.541
   75    HE   ARG  13           HE       ARG  13   8.044   1.627   6.279
   76   HH11  ARG  13          HH11      ARG  13  10.304   1.863   6.445
   77   HH12  ARG  13          HH12      ARG  13  10.981   3.423   6.768
   78   HH21  ARG  13          HH21      ARG  13   7.893   5.062   6.910
   79   HH22  ARG  13          HH22      ARG  13   9.611   5.240   7.032
   80    H    GLY  14           H        GLY  14   7.277   2.694  11.119
   81    HA2  GLY  14           HA2      GLY  14   7.553   2.284  13.453
   82    HA3  GLY  14           HA3      GLY  14   5.837   1.921  13.562
   83    H    ALA  15           H        ALA  15   7.994   0.351  14.602
   84    HA   ALA  15           HA       ALA  15   8.621  -1.865  12.981
   85    HB1  ALA  15           HB1      ALA  15   9.885  -1.304  14.992
   86    HB2  ALA  15           HB2      ALA  15   9.293  -2.964  15.056
   87    HB3  ALA  15           HB3      ALA  15   8.488  -1.705  15.990
   88    H    LEU  16           H        LEU  16   5.971  -1.290  15.248
   89    HA   LEU  16           HA       LEU  16   4.891  -3.943  14.892
   90    HB2  LEU  16           HB2      LEU  16   3.715  -1.516  16.254
   91    HB3  LEU  16           HB3      LEU  16   3.043  -3.134  16.310
   92    HG   LEU  16           HG       LEU  16   5.728  -2.327  17.438
   93   HD11  LEU  16          HD11      LEU  16   3.162  -3.015  18.864
   94   HD12  LEU  16          HD12      LEU  16   3.811  -1.387  18.670
   95   HD13  LEU  16          HD13      LEU  16   4.701  -2.585  19.611
   96   HD21  LEU  16          HD21      LEU  16   5.404  -4.620  18.575
   97   HD22  LEU  16          HD22      LEU  16   5.950  -4.579  16.900
   98   HD23  LEU  16          HD23      LEU  16   4.263  -4.936  17.269
   99    H    SER  17           H        SER  17   3.022  -4.492  13.748
  100    HA   SER  17           HA       SER  17   2.472  -2.778  11.495
  101    HB2  SER  17           HB2      SER  17   0.915  -4.690  10.866
  102    HB3  SER  17           HB3      SER  17   2.626  -5.099  11.005
  103    HG   SER  17           HG       SER  17   0.805  -5.416  13.151
  104    H    ALA  18           H        ALA  18   1.145  -1.105  11.765
  105    HA   ALA  18           HA       ALA  18  -1.132  -1.278  13.572
  106    HB1  ALA  18           HB1      ALA  18  -0.308   1.071  11.873
  107    HB2  ALA  18           HB2      ALA  18   0.363   0.741  13.471
  108    HB3  ALA  18           HB3      ALA  18  -1.358   1.077  13.290
  109    H    HIS  19           H        HIS  19  -0.450  -1.890  10.369
  110    HA   HIS  19           HA       HIS  19  -3.202  -1.383   9.480
  111    HB2  HIS  19           HB2      HIS  19  -0.671  -1.781   7.875
  112    HB3  HIS  19           HB3      HIS  19  -2.275  -1.595   7.172
  113    HD2  HIS  19           HD2      HIS  19  -3.207   0.978   7.002
  114    HE1  HIS  19           HE1      HIS  19   0.143   2.871   8.721
  115    H    THR  20           H        THR  20  -2.084  -3.774  11.024
  116    HA   THR  20           HA       THR  20  -2.090  -5.957   9.183
  117    HB   THR  20           HB       THR  20  -0.852  -6.213  11.221
  118    HG1  THR  20           HG1      THR  20  -1.698  -8.220  11.883
  119   HG21  THR  20          HG21      THR  20  -3.391  -5.370  12.490
  120   HG22  THR  20          HG22      THR  20  -1.722  -5.030  12.953
  121   HG23  THR  20          HG23      THR  20  -2.446  -6.590  13.343
  122    H    LEU  21           H        LEU  21  -3.715  -7.012   8.316
  123    HA   LEU  21           HA       LEU  21  -6.149  -7.633   9.642
  124    HB2  LEU  21           HB2      LEU  21  -6.115  -5.138   8.340
  125    HB3  LEU  21           HB3      LEU  21  -6.989  -6.217   7.270
  126    HG   LEU  21           HG       LEU  21  -7.971  -6.625   9.916
  127   HD11  LEU  21          HD11      LEU  21  -7.079  -4.415  10.442
  128   HD12  LEU  21          HD12      LEU  21  -8.844  -4.402  10.416
  129   HD13  LEU  21          HD13      LEU  21  -7.936  -3.735   9.058
  130   HD21  LEU  21          HD21      LEU  21  -9.362  -7.095   8.093
  131   HD22  LEU  21          HD22      LEU  21  -9.073  -5.521   7.349
  132   HD23  LEU  21          HD23      LEU  21 -10.054  -5.641   8.811
  133    H    LEU  22           H        LEU  22  -7.775  -8.465   7.703
  134    HA   LEU  22           HA       LEU  22  -6.232 -10.544   6.431
  135    HB2  LEU  22           HB2      LEU  22  -8.902 -10.218   7.274
  136    HB3  LEU  22           HB3      LEU  22  -8.960 -10.479   5.544
  137    HG   LEU  22           HG       LEU  22  -9.169 -12.616   6.416
  138   HD11  LEU  22          HD11      LEU  22  -7.535 -13.659   5.308
  139   HD12  LEU  22          HD12      LEU  22  -6.272 -12.935   6.302
  140   HD13  LEU  22          HD13      LEU  22  -6.945 -12.037   4.942
  141   HD21  LEU  22          HD21      LEU  22  -8.757 -12.200   8.727
  142   HD22  LEU  22          HD22      LEU  22  -7.056 -11.852   8.419
  143   HD23  LEU  22          HD23      LEU  22  -7.670 -13.493   8.215
  144    H    PHE  23           H        PHE  23  -8.571  -8.155   5.128
  145    HA   PHE  23           HA       PHE  23  -7.753  -8.637   2.433
  146    HB2  PHE  23           HB2      PHE  23  -9.471  -6.488   3.680
  147    HB3  PHE  23           HB3      PHE  23  -9.135  -6.558   1.951
  148    HD1  PHE  23           HD1      PHE  23 -11.026  -7.974   4.700
  149    HD2  PHE  23           HD2      PHE  23  -9.975  -8.436   0.601
  150    HE1  PHE  23           HE1      PHE  23 -12.897  -9.543   4.399
  151    HE2  PHE  23           HE2      PHE  23 -11.845 -10.003   0.294
  152    HZ   PHE  23           HZ       PHE  23 -13.309 -10.558   2.195
  153    H    ASP  24           H        ASP  24  -6.998  -6.305   4.881
  154    HA   ASP  24           HA       ASP  24  -5.020  -5.051   3.120
  155    HB2  ASP  24           HB2      ASP  24  -5.030  -3.214   4.962
  156    HB3  ASP  24           HB3      ASP  24  -6.318  -3.243   3.768
  157    H    LEU  25           H        LEU  25  -3.768  -6.991   3.613
  158    HA   LEU  25           HA       LEU  25  -2.794  -7.827   6.035
  159    HB2  LEU  25           HB2      LEU  25  -1.306  -7.595   3.419
  160    HB3  LEU  25           HB3      LEU  25  -0.753  -8.534   4.791
  161    HG   LEU  25           HG       LEU  25  -3.320  -9.037   3.294
  162   HD11  LEU  25          HD11      LEU  25  -2.279 -10.804   2.168
  163   HD12  LEU  25          HD12      LEU  25  -0.849 -10.732   3.197
  164   HD13  LEU  25          HD13      LEU  25  -1.162  -9.447   2.029
  165   HD21  LEU  25          HD21      LEU  25  -3.872 -10.278   5.050
  166   HD22  LEU  25          HD22      LEU  25  -2.314  -9.976   5.817
  167   HD23  LEU  25          HD23      LEU  25  -2.493 -11.316   4.684
  168    HA   PRO  26           HA       PRO  26  -0.224  -5.018   8.273
  169    HB2  PRO  26           HB2      PRO  26   2.119  -6.641   7.425
  170    HB3  PRO  26           HB3      PRO  26   1.639  -6.119   9.038
  171    HG2  PRO  26           HG2      PRO  26   1.208  -8.639   7.992
  172    HG3  PRO  26           HG3      PRO  26   0.328  -7.938   9.358
  173    HD2  PRO  26           HD2      PRO  26  -0.668  -8.601   6.753
  174    HD3  PRO  26           HD3      PRO  26  -1.554  -7.909   8.119
  175    HA   PRO  27           HA       PRO  27   1.595  -1.820   5.869
  176    HB2  PRO  27           HB2      PRO  27   3.996  -2.014   7.627
  177    HB3  PRO  27           HB3      PRO  27   3.031  -0.599   7.172
  178    HG2  PRO  27           HG2      PRO  27   2.745  -1.707   9.559
  179    HG3  PRO  27           HG3      PRO  27   1.337  -1.107   8.663
  180    HD2  PRO  27           HD2      PRO  27   2.251  -3.917   9.099
  181    HD3  PRO  27           HD3      PRO  27   0.605  -3.267   8.992
  182    H    ALA  28           H        ALA  28   3.159  -4.831   6.079
  183    HA   ALA  28           HA       ALA  28   5.552  -4.431   4.732
  184    HB1  ALA  28           HB1      ALA  28   3.762  -6.686   5.262
  185    HB2  ALA  28           HB2      ALA  28   5.522  -6.593   5.338
  186    HB3  ALA  28           HB3      ALA  28   4.720  -6.861   3.791
  187    H    LEU  29           H        LEU  29   2.239  -4.691   3.470
  188    HA   LEU  29           HA       LEU  29   3.355  -4.243   0.785
  189    HB2  LEU  29           HB2      LEU  29   1.615  -6.161   1.514
  190    HB3  LEU  29           HB3      LEU  29   0.490  -4.899   1.041
  191    HG   LEU  29           HG       LEU  29   1.493  -4.777  -1.166
  192   HD11  LEU  29          HD11      LEU  29   3.639  -5.353  -1.351
  193   HD12  LEU  29          HD12      LEU  29   3.098  -7.030  -1.358
  194   HD13  LEU  29          HD13      LEU  29   3.599  -6.272   0.151
  195   HD21  LEU  29          HD21      LEU  29   1.219  -7.546  -1.424
  196   HD22  LEU  29          HD22      LEU  29  -0.026  -6.320  -1.657
  197   HD23  LEU  29          HD23      LEU  29   0.171  -7.090  -0.081
  198    H    LEU  30           H        LEU  30   0.103  -3.465   2.029
  199    HA   LEU  30           HA       LEU  30  -0.128  -1.119   0.514
  200    HB2  LEU  30           HB2      LEU  30  -2.058  -2.372   1.343
  201    HB3  LEU  30           HB3      LEU  30  -1.636  -1.955   2.991
  202    HG   LEU  30           HG       LEU  30  -2.049   0.432   2.459
  203   HD11  LEU  30          HD11      LEU  30  -3.446   0.808   0.354
  204   HD12  LEU  30          HD12      LEU  30  -2.757  -0.712  -0.215
  205   HD13  LEU  30          HD13      LEU  30  -1.701   0.648   0.169
  206   HD21  LEU  30          HD21      LEU  30  -3.916  -1.644   2.837
  207   HD22  LEU  30          HD22      LEU  30  -4.626  -0.519   1.680
  208   HD23  LEU  30          HD23      LEU  30  -4.084   0.062   3.256
  209    H    GLY  31           H        GLY  31   0.633  -1.466   3.995
  210    HA2  GLY  31           HA2      GLY  31   0.577   1.272   4.604
  211    HA3  GLY  31           HA3      GLY  31   1.455   0.056   5.511
  212    H    GLU  32           H        GLU  32   3.460  -0.719   3.875
  213    HA   GLU  32           HA       GLU  32   5.214   1.514   4.008
  214    HB2  GLU  32           HB2      GLU  32   5.875  -0.850   4.419
  215    HB3  GLU  32           HB3      GLU  32   5.718  -1.149   2.692
  216    HG2  GLU  32           HG2      GLU  32   7.478   1.079   3.556
  217    HG3  GLU  32           HG3      GLU  32   8.041  -0.571   3.808
  218    H    LEU  33           H        LEU  33   3.721  -0.203   1.264
  219    HA   LEU  33           HA       LEU  33   5.178   1.245  -0.677
  220    HB2  LEU  33           HB2      LEU  33   2.542  -0.217  -0.965
  221    HB3  LEU  33           HB3      LEU  33   3.477   0.467  -2.297
  222    HG   LEU  33           HG       LEU  33   4.431  -1.721  -0.447
  223   HD11  LEU  33          HD11      LEU  33   2.626  -2.421  -1.971
  224   HD12  LEU  33          HD12      LEU  33   4.166  -3.204  -2.328
  225   HD13  LEU  33          HD13      LEU  33   3.597  -1.875  -3.338
  226   HD21  LEU  33          HD21      LEU  33   6.417  -0.842  -1.098
  227   HD22  LEU  33          HD22      LEU  33   5.743  -0.109  -2.555
  228   HD23  LEU  33          HD23      LEU  33   6.098  -1.835  -2.520
  229    H    CYS  34           H        CYS  34   2.017   1.863   0.837
  230    HA   CYS  34           HA       CYS  34   1.436   4.058  -0.898
  231    HB2  CYS  34           HB2      CYS  34  -0.473   4.471   0.434
  232    HB3  CYS  34           HB3      CYS  34  -0.271   2.723   0.419
  233    HG   CYS  34           HG       CYS  34   1.134   2.893   2.994
  234    H    ALA  35           H        ALA  35   3.158   3.755   2.139
  235    HA   ALA  35           HA       ALA  35   3.138   6.612   2.605
  236    HB1  ALA  35           HB1      ALA  35   5.037   5.277   4.259
  237    HB2  ALA  35           HB2      ALA  35   3.554   4.326   4.194
  238    HB3  ALA  35           HB3      ALA  35   3.496   6.013   4.703
  239    H    VAL  36           H        VAL  36   5.728   4.212   2.009
  240    HA   VAL  36           HA       VAL  36   7.781   6.141   1.843
  241    HB   VAL  36           HB       VAL  36   7.676   3.279   0.886
  242   HG11  VAL  36          HG11      VAL  36  10.128   5.027   1.090
  243   HG12  VAL  36          HG12      VAL  36   9.320   4.627  -0.425
  244   HG13  VAL  36          HG13      VAL  36  10.051   3.350   0.547
  245   HG21  VAL  36          HG21      VAL  36   7.535   3.711   3.322
  246   HG22  VAL  36          HG22      VAL  36   9.088   4.542   3.233
  247   HG23  VAL  36          HG23      VAL  36   8.985   2.822   2.852
  248    H    LEU  37           H        LEU  37   5.924   4.534  -0.759
  249    HA   LEU  37           HA       LEU  37   7.426   5.854  -2.808
  250    HB2  LEU  37           HB2      LEU  37   4.776   4.450  -3.005
  251    HB3  LEU  37           HB3      LEU  37   5.732   4.982  -4.365
  252    HG   LEU  37           HG       LEU  37   6.472   2.826  -2.383
  253   HD11  LEU  37          HD11      LEU  37   5.535   2.809  -5.233
  254   HD12  LEU  37          HD12      LEU  37   4.842   1.982  -3.836
  255   HD13  LEU  37          HD13      LEU  37   6.386   1.449  -4.503
  256   HD21  LEU  37          HD21      LEU  37   7.986   3.981  -4.726
  257   HD22  LEU  37          HD22      LEU  37   8.383   2.443  -3.958
  258   HD23  LEU  37          HD23      LEU  37   8.490   3.943  -3.037
  259    H    ASP  38           H        ASP  38   4.785   6.812  -0.843
  260    HA   ASP  38           HA       ASP  38   3.446   8.607  -2.517
  261    HB2  ASP  38           HB2      ASP  38   2.609   7.968  -0.285
  262    HB3  ASP  38           HB3      ASP  38   3.946   8.836   0.465
  263    H    SER  39           H        SER  39   6.367   8.963  -0.602
  264    HA   SER  39           HA       SER  39   6.676  11.745  -1.401
  265    HB2  SER  39           HB2      SER  39   8.670  11.701   0.069
  266    HB3  SER  39           HB3      SER  39   7.212  11.168   0.905
  267    HG   SER  39           HG       SER  39   8.425   9.054  -0.224
  268    H    CYS  40           H        CYS  40   7.047   9.103  -3.085
  269    HA   CYS  40           HA       CYS  40   9.758   9.105  -3.910
  270    HB2  CYS  40           HB2      CYS  40   8.138   7.219  -4.248
  271    HB3  CYS  40           HB3      CYS  40   7.381   8.167  -5.528
  272    HG   CYS  40           HG       CYS  40  10.187   6.364  -5.573
  273    H    ASP  41           H        ASP  41  10.709   9.907  -5.774
  274    HA   ASP  41           HA       ASP  41   9.240  11.959  -7.261
  275    HB2  ASP  41           HB2      ASP  41  10.666  12.917  -5.317
  276    HB3  ASP  41           HB3      ASP  41  12.048  12.502  -6.327
  277    H    GLY  42           H        GLY  42   9.653   9.519  -8.265
  278    HA2  GLY  42           HA2      GLY  42  10.285   8.828 -10.422
  279    HA3  GLY  42           HA3      GLY  42  11.531  10.064 -10.431
  280    H    ALA  43           H        ALA  43  12.089   8.804  -7.554
  281    HA   ALA  43           HA       ALA  43  14.364   7.340  -8.332
  282    HB1  ALA  43           HB1      ALA  43  12.917   7.391  -5.685
  283    HB2  ALA  43           HB2      ALA  43  14.268   8.414  -6.175
  284    HB3  ALA  43           HB3      ALA  43  14.510   6.682  -5.950
  285    H    LEU  44           H        LEU  44  11.168   6.289  -7.252
  286    HA   LEU  44           HA       LEU  44  11.784   3.588  -8.264
  287    HB2  LEU  44           HB2      LEU  44  10.156   4.407  -5.848
  288    HB3  LEU  44           HB3      LEU  44   9.900   2.869  -6.649
  289    HG   LEU  44           HG       LEU  44  11.320   2.282  -4.918
  290   HD11  LEU  44          HD11      LEU  44  12.190   1.663  -7.224
  291   HD12  LEU  44          HD12      LEU  44  13.335   1.578  -5.886
  292   HD13  LEU  44          HD13      LEU  44  13.381   2.945  -6.998
  293   HD21  LEU  44          HD21      LEU  44  12.622   4.940  -5.381
  294   HD22  LEU  44          HD22      LEU  44  13.444   3.669  -4.476
  295   HD23  LEU  44          HD23      LEU  44  11.895   4.294  -3.910
  296    H    GLY  45           H        GLY  45   9.537   6.217  -7.971
  297    HA2  GLY  45           HA2      GLY  45   7.968   6.877  -9.570
  298    HA3  GLY  45           HA3      GLY  45   8.099   5.291 -10.319
  299    H    TRP  46           H        TRP  46   6.137   7.266  -8.467
  300    HA   TRP  46           HA       TRP  46   4.897   5.530  -6.688
  301    HB2  TRP  46           HB2      TRP  46   2.783   6.979  -7.204
  302    HB3  TRP  46           HB3      TRP  46   4.204   7.741  -6.470
  303    HD1  TRP  46           HD1      TRP  46   2.233   7.609  -9.750
  304    HE1  TRP  46           HE1      TRP  46   2.935   9.603 -11.216
  305    HE3  TRP  46           HE3      TRP  46   6.106   9.368  -6.922
  306    HZ2  TRP  46           HZ2      TRP  46   4.870  11.655 -11.173
  307    HZ3  TRP  46           HZ3      TRP  46   7.326  11.355  -7.702
  308    HH2  TRP  46           HH2      TRP  46   6.722  12.474  -9.787
  309    H    ARG  47           H        ARG  47   4.209   6.023 -10.137
  310    HA   ARG  47           HA       ARG  47   2.241   3.902 -10.136
  311    HB2  ARG  47           HB2      ARG  47   2.505   4.341 -12.744
  312    HB3  ARG  47           HB3      ARG  47   1.518   5.365 -11.714
  313    HG2  ARG  47           HG2      ARG  47   2.766   6.773 -13.133
  314    HG3  ARG  47           HG3      ARG  47   3.485   6.913 -11.527
  315    HD2  ARG  47           HD2      ARG  47   5.130   5.118 -12.325
  316    HD3  ARG  47           HD3      ARG  47   4.529   5.464 -13.945
  317    HE   ARG  47           HE       ARG  47   5.245   7.883 -12.741
  318   HH11  ARG  47          HH11      ARG  47   7.205   8.916 -13.273
  319   HH12  ARG  47          HH12      ARG  47   8.504   7.985 -13.941
  320   HH21  ARG  47          HH21      ARG  47   6.739   4.960 -13.901
  321   HH22  ARG  47          HH22      ARG  47   8.238   5.728 -14.302
  322    H    GLY  48           H        GLY  48   5.507   3.828 -10.030
  323    HA2  GLY  48           HA2      GLY  48   6.300   2.176 -12.143
  324    HA3  GLY  48           HA3      GLY  48   7.092   2.263 -10.582
  325    H    LEU  49           H        LEU  49   5.238   1.217  -8.877
  326    HA   LEU  49           HA       LEU  49   5.419  -1.563  -9.502
  327    HB2  LEU  49           HB2      LEU  49   4.005  -0.149  -7.242
  328    HB3  LEU  49           HB3      LEU  49   4.209  -1.886  -7.359
  329    HG   LEU  49           HG       LEU  49   6.447   0.132  -7.107
  330   HD11  LEU  49          HD11      LEU  49   6.737  -0.772  -4.884
  331   HD12  LEU  49          HD12      LEU  49   5.391  -1.884  -5.133
  332   HD13  LEU  49          HD13      LEU  49   5.098  -0.146  -5.073
  333   HD21  LEU  49          HD21      LEU  49   7.348  -1.650  -8.323
  334   HD22  LEU  49          HD22      LEU  49   6.416  -2.853  -7.434
  335   HD23  LEU  49          HD23      LEU  49   7.756  -2.019  -6.649
  336    H    ALA  50           H        ALA  50   2.773   0.780  -9.343
  337    HA   ALA  50           HA       ALA  50   0.651  -1.016  -9.758
  338    HB1  ALA  50           HB1      ALA  50   0.193   1.166  -8.945
  339    HB2  ALA  50           HB2      ALA  50  -0.598   1.003 -10.512
  340    HB3  ALA  50           HB3      ALA  50   0.907   1.910 -10.375
  341    H    GLU  51           H        GLU  51   2.569   0.846 -12.079
  342    HA   GLU  51           HA       GLU  51   1.045   0.309 -14.354
  343    HB2  GLU  51           HB2      GLU  51   2.736   2.078 -14.258
  344    HB3  GLU  51           HB3      GLU  51   4.012   0.874 -14.121
  345    HG2  GLU  51           HG2      GLU  51   3.481   0.050 -16.360
  346    HG3  GLU  51           HG3      GLU  51   2.186   1.238 -16.491
  347    H    ARG  52           H        ARG  52   3.842  -1.438 -13.005
  348    HA   ARG  52           HA       ARG  52   3.972  -3.361 -15.084
  349    HB2  ARG  52           HB2      ARG  52   5.025  -3.359 -12.259
  350    HB3  ARG  52           HB3      ARG  52   5.285  -4.702 -13.363
  351    HG2  ARG  52           HG2      ARG  52   6.512  -3.294 -14.875
  352    HG3  ARG  52           HG3      ARG  52   6.133  -1.868 -13.907
  353    HD2  ARG  52           HD2      ARG  52   7.426  -2.720 -12.060
  354    HD3  ARG  52           HD3      ARG  52   7.711  -4.234 -12.918
  355    HE   ARG  52           HE       ARG  52   9.360  -3.206 -14.136
  356   HH11  ARG  52          HH11      ARG  52  10.816  -1.525 -14.619
  357   HH12  ARG  52          HH12      ARG  52  10.479   0.082 -14.072
  358   HH21  ARG  52          HH21      ARG  52   7.473  -0.775 -12.495
  359   HH22  ARG  52          HH22      ARG  52   8.578   0.510 -12.861
  360    H    LEU  53           H        LEU  53   2.309  -3.321 -11.959
  361    HA   LEU  53           HA       LEU  53   1.460  -6.036 -12.096
  362    HB2  LEU  53           HB2      LEU  53   1.642  -4.835  -9.976
  363    HB3  LEU  53           HB3      LEU  53   0.362  -3.741 -10.470
  364    HG   LEU  53           HG       LEU  53  -1.236  -5.620 -10.482
  365   HD11  LEU  53          HD11      LEU  53  -0.362  -7.702  -9.202
  366   HD12  LEU  53          HD12      LEU  53   1.220  -7.168  -9.768
  367   HD13  LEU  53          HD13      LEU  53  -0.048  -7.552 -10.931
  368   HD21  LEU  53          HD21      LEU  53  -0.525  -6.124  -7.835
  369   HD22  LEU  53          HD22      LEU  53  -1.609  -4.863  -8.425
  370   HD23  LEU  53          HD23      LEU  53   0.103  -4.512  -8.179
  371    H    SER  54           H        SER  54  -0.178  -2.960 -12.872
  372    HA   SER  54           HA       SER  54  -2.000  -4.465 -14.595
  373    HB2  SER  54           HB2      SER  54  -2.956  -2.573 -12.433
  374    HB3  SER  54           HB3      SER  54  -3.979  -3.276 -13.688
  375    HG   SER  54           HG       SER  54  -2.602  -5.228 -12.485
  376    H    SER  55           H        SER  55  -2.974  -3.209 -16.259
  377    HA   SER  55           HA       SER  55  -2.134  -0.418 -16.445
  378    HB2  SER  55           HB2      SER  55  -1.282  -0.720 -18.732
  379    HB3  SER  55           HB3      SER  55  -0.371  -1.704 -17.587
  380    HG   SER  55           HG       SER  55  -2.572  -2.923 -18.750
  381    H    SER  56           H        SER  56  -3.348   0.832 -17.933
  382    HA   SER  56           HA       SER  56  -5.504  -0.288 -19.441
  383    HB2  SER  56           HB2      SER  56  -6.342  -0.271 -17.008
  384    HB3  SER  56           HB3      SER  56  -6.342   1.486 -17.145
  385    HG   SER  56           HG       SER  56  -8.323   0.093 -17.747
  386    H    TRP  57           H        TRP  57  -7.012   1.734 -20.101
  387    HA   TRP  57           HA       TRP  57  -5.152   3.618 -21.270
  388    HB2  TRP  57           HB2      TRP  57  -8.135   3.239 -21.572
  389    HB3  TRP  57           HB3      TRP  57  -7.235   4.508 -22.396
  390    HD1  TRP  57           HD1      TRP  57  -4.799   1.996 -22.668
  391    HE1  TRP  57           HE1      TRP  57  -5.045   0.550 -24.782
  392    HE3  TRP  57           HE3      TRP  57  -9.627   3.156 -23.892
  393    HZ2  TRP  57           HZ2      TRP  57  -7.022  -0.025 -26.710
  394    HZ3  TRP  57           HZ3      TRP  57 -10.620   2.114 -25.886
  395    HH2  TRP  57           HH2      TRP  57  -9.343   0.557 -27.267
  396    H    LEU  58           H        LEU  58  -4.758   5.616 -20.607
  397    HA   LEU  58           HA       LEU  58  -4.734   7.515 -19.370
  398    HB2  LEU  58           HB2      LEU  58  -7.722   7.109 -19.334
  399    HB3  LEU  58           HB3      LEU  58  -6.896   8.594 -18.907
  400    HG   LEU  58           HG       LEU  58  -6.874   7.311 -21.643
  401   HD11  LEU  58          HD11      LEU  58  -8.285   9.792 -20.674
  402   HD12  LEU  58          HD12      LEU  58  -9.059   8.245 -21.020
  403   HD13  LEU  58          HD13      LEU  58  -8.289   9.156 -22.319
  404   HD21  LEU  58          HD21      LEU  58  -4.906   8.477 -21.655
  405   HD22  LEU  58          HD22      LEU  58  -5.459   9.645 -20.457
  406   HD23  LEU  58          HD23      LEU  58  -6.021   9.759 -22.125
  407    H    ASP  59           H        ASP  59  -4.500   4.964 -17.959
  408    HA   ASP  59           HA       ASP  59  -5.902   5.161 -15.485
  409    HB2  ASP  59           HB2      ASP  59  -4.398   3.364 -14.704
  410    HB3  ASP  59           HB3      ASP  59  -5.161   2.989 -16.241
  411    H    VAL  60           H        VAL  60  -3.059   6.642 -16.677
  412    HA   VAL  60           HA       VAL  60  -1.845   7.134 -14.136
  413    HB   VAL  60           HB       VAL  60  -0.369   8.689 -15.325
  414   HG11  VAL  60          HG11      VAL  60   0.412   6.487 -15.310
  415   HG12  VAL  60          HG12      VAL  60   0.519   6.966 -17.005
  416   HG13  VAL  60          HG13      VAL  60  -0.812   5.946 -16.457
  417   HG21  VAL  60          HG21      VAL  60  -1.435   7.964 -17.982
  418   HG22  VAL  60          HG22      VAL  60  -0.703   9.469 -17.424
  419   HG23  VAL  60          HG23      VAL  60  -2.392   9.120 -17.053
  420    H    ASP  61           H        ASP  61  -4.469   8.522 -15.765
  421    HA   ASP  61           HA       ASP  61  -4.222  11.242 -15.084
  422    HB2  ASP  61           HB2      ASP  61  -5.802  10.429 -16.776
  423    HB3  ASP  61           HB3      ASP  61  -6.719   9.590 -15.530
  424    H    HIS  62           H        HIS  62  -5.898   8.565 -13.421
  425    HA   HIS  62           HA       HIS  62  -6.584  10.262 -11.223
  426    HB2  HIS  62           HB2      HIS  62  -7.480   8.243 -10.179
  427    HB3  HIS  62           HB3      HIS  62  -8.076   8.442 -11.811
  428    HD2  HIS  62           HD2      HIS  62  -5.428   6.227  -9.931
  429    HE1  HIS  62           HE1      HIS  62  -6.798   4.123 -13.319
  430    H    ILE  63           H        ILE  63  -3.833   8.395 -12.052
  431    HA   ILE  63           HA       ILE  63  -2.855   7.752  -9.492
  432    HB   ILE  63           HB       ILE  63  -1.425   8.193 -12.105
  433   HG12  ILE  63          HG12      ILE  63  -1.802   5.683 -10.466
  434   HG13  ILE  63          HG13      ILE  63  -2.932   6.185 -11.718
  435   HG21  ILE  63          HG21      ILE  63   0.581   8.160 -11.146
  436   HG22  ILE  63          HG22      ILE  63   0.143   6.770 -10.149
  437   HG23  ILE  63          HG23      ILE  63  -0.226   8.403  -9.595
  438   HD11  ILE  63          HD11      ILE  63  -1.680   5.209 -13.253
  439   HD12  ILE  63          HD12      ILE  63  -0.585   4.659 -11.986
  440   HD13  ILE  63          HD13      ILE  63  -0.295   6.198 -12.796
  441    H    GLU  64           H        GLU  64  -2.479  10.653 -11.482
  442    HA   GLU  64           HA       GLU  64  -0.750  12.001  -9.671
  443    HB2  GLU  64           HB2      GLU  64  -2.536  12.999 -11.893
  444    HB3  GLU  64           HB3      GLU  64  -1.494  14.058 -10.952
  445    HG2  GLU  64           HG2      GLU  64   0.467  12.929 -11.735
  446    HG3  GLU  64           HG3      GLU  64  -0.507  11.692 -12.527
  447    H    LYS  65           H        LYS  65  -4.220  11.737  -9.976
  448    HA   LYS  65           HA       LYS  65  -5.009  13.922  -8.415
  449    HB2  LYS  65           HB2      LYS  65  -6.349  11.314  -9.077
  450    HB3  LYS  65           HB3      LYS  65  -7.149  12.584  -8.156
  451    HG2  LYS  65           HG2      LYS  65  -6.888  14.126 -10.021
  452    HG3  LYS  65           HG3      LYS  65  -6.037  12.885 -10.941
  453    HD2  LYS  65           HD2      LYS  65  -8.033  11.486 -10.923
  454    HD3  LYS  65           HD3      LYS  65  -8.883  12.686  -9.960
  455    HE2  LYS  65           HE2      LYS  65  -8.657  14.310 -11.770
  456    HE3  LYS  65           HE3      LYS  65  -7.781  13.119 -12.732
  457    HZ1  LYS  65           HZ1      LYS  65 -10.277  12.093 -11.829
  458    HZ2  LYS  65           HZ2      LYS  65  -9.677  12.223 -13.405
  459    HZ3  LYS  65           HZ3      LYS  65 -10.493  13.528 -12.700
  460    H    GLU  66           H        GLU  66  -4.563  10.499  -7.312
  461    HA   GLU  66           HA       GLU  66  -5.217  11.413  -4.623
  462    HB2  GLU  66           HB2      GLU  66  -4.490   8.570  -5.375
  463    HB3  GLU  66           HB3      GLU  66  -5.241   9.138  -3.899
  464    HG2  GLU  66           HG2      GLU  66  -6.502   9.269  -6.624
  465    HG3  GLU  66           HG3      GLU  66  -6.856   8.073  -5.380
  466    H    VAL  67           H        VAL  67  -2.383  11.352  -6.364
  467    HA   VAL  67           HA       VAL  67  -0.540  10.283  -4.557
  468    HB   VAL  67           HB       VAL  67  -0.078  11.112  -6.928
  469   HG11  VAL  67          HG11      VAL  67   0.121  13.716  -5.445
  470   HG12  VAL  67          HG12      VAL  67  -0.808  13.349  -6.902
  471   HG13  VAL  67          HG13      VAL  67   0.954  13.423  -6.971
  472   HG21  VAL  67          HG21      VAL  67   1.735  10.205  -5.787
  473   HG22  VAL  67          HG22      VAL  67   1.775  11.517  -4.609
  474   HG23  VAL  67          HG23      VAL  67   2.308  11.803  -6.266
  475    H    ASP  68           H        ASP  68  -2.221  13.338  -4.505
  476    HA   ASP  68           HA       ASP  68  -0.637  14.367  -2.290
  477    HB2  ASP  68           HB2      ASP  68  -1.713  15.737  -4.233
  478    HB3  ASP  68           HB3      ASP  68  -3.190  15.606  -3.282
  479    H    GLN  69           H        GLN  69  -3.089  12.194  -2.628
  480    HA   GLN  69           HA       GLN  69  -4.344  12.866  -0.053
  481    HB2  GLN  69           HB2      GLN  69  -5.391  11.127  -2.293
  482    HB3  GLN  69           HB3      GLN  69  -6.215  11.423  -0.770
  483    HG2  GLN  69           HG2      GLN  69  -5.549  13.499  -2.846
  484    HG3  GLN  69           HG3      GLN  69  -7.134  12.784  -2.564
  485   HE21  GLN  69          HE21      GLN  69  -5.432  15.476  -2.076
  486   HE22  GLN  69          HE22      GLN  69  -6.148  16.049  -0.613
  487    H    GLY  70           H        GLY  70  -1.770  11.352  -0.584
  488    HA2  GLY  70           HA2      GLY  70  -0.930   9.785   1.041
  489    HA3  GLY  70           HA3      GLY  70  -2.509   9.024   1.061
  490    H    LYS  71           H        LYS  71  -1.535   9.739  -2.084
  491    HA   LYS  71           HA       LYS  71  -0.078   8.638  -3.589
  492    HB2  LYS  71           HB2      LYS  71   1.123   7.180  -2.241
  493    HB3  LYS  71           HB3      LYS  71  -0.326   6.381  -1.649
  494    HG2  LYS  71           HG2      LYS  71   0.458   4.768  -3.052
  495    HG3  LYS  71           HG3      LYS  71  -0.554   5.668  -4.184
  496    HD2  LYS  71           HD2      LYS  71   1.346   5.604  -5.447
  497    HD3  LYS  71           HD3      LYS  71   1.751   7.021  -4.468
  498    HE2  LYS  71           HE2      LYS  71   2.647   4.184  -4.134
  499    HE3  LYS  71           HE3      LYS  71   3.631   5.625  -4.394
  500    HZ1  LYS  71           HZ1      LYS  71   3.256   4.535  -2.008
  501    HZ2  LYS  71           HZ2      LYS  71   1.954   5.621  -2.021
  502    HZ3  LYS  71           HZ3      LYS  71   3.530   6.195  -2.235
  503    H    SER  72           H        SER  72  -0.662   7.594  -5.461
  504    HA   SER  72           HA       SER  72  -3.363   6.427  -5.576
  505    HB2  SER  72           HB2      SER  72  -3.081   8.875  -6.415
  506    HB3  SER  72           HB3      SER  72  -2.326   8.120  -7.807
  507    HG   SER  72           HG       SER  72  -4.530   8.322  -8.205
  508    H    GLY  73           H        GLY  73  -0.066   6.511  -6.745
  509    HA2  GLY  73           HA2      GLY  73  -0.350   4.816  -8.954
  510    HA3  GLY  73           HA3      GLY  73   1.103   4.938  -7.963
  511    H    THR  74           H        THR  74   0.842   3.807  -5.749
  512    HA   THR  74           HA       THR  74   0.007   1.105  -6.332
  513    HB   THR  74           HB       THR  74   1.329   2.140  -3.817
  514    HG1  THR  74           HG1      THR  74   2.369   2.208  -6.155
  515   HG21  THR  74          HG21      THR  74   1.881  -0.587  -4.691
  516   HG22  THR  74          HG22      THR  74   0.177  -0.318  -4.322
  517   HG23  THR  74          HG23      THR  74   1.407   0.014  -3.102
  518    H    ARG  75           H        ARG  75  -0.889   3.707  -4.098
  519    HA   ARG  75           HA       ARG  75  -2.562   2.202  -2.410
  520    HB2  ARG  75           HB2      ARG  75  -1.719   4.523  -1.939
  521    HB3  ARG  75           HB3      ARG  75  -2.895   5.123  -3.093
  522    HG2  ARG  75           HG2      ARG  75  -4.711   4.238  -1.747
  523    HG3  ARG  75           HG3      ARG  75  -3.549   3.589  -0.590
  524    HD2  ARG  75           HD2      ARG  75  -2.753   5.872  -0.139
  525    HD3  ARG  75           HD3      ARG  75  -3.962   6.501  -1.258
  526    HE   ARG  75           HE       ARG  75  -4.410   5.513   1.425
  527   HH11  ARG  75          HH11      ARG  75  -6.502   5.781   2.290
  528   HH12  ARG  75          HH12      ARG  75  -7.805   6.246   1.250
  529   HH21  ARG  75          HH21      ARG  75  -5.828   6.381  -1.637
  530   HH22  ARG  75          HH22      ARG  75  -7.421   6.589  -0.991
  531    H    GLU  76           H        GLU  76  -3.373   4.140  -5.296
  532    HA   GLU  76           HA       GLU  76  -6.152   3.757  -5.130
  533    HB2  GLU  76           HB2      GLU  76  -5.125   5.500  -6.547
  534    HB3  GLU  76           HB3      GLU  76  -4.459   4.256  -7.593
  535    HG2  GLU  76           HG2      GLU  76  -6.400   5.189  -8.623
  536    HG3  GLU  76           HG3      GLU  76  -6.753   3.542  -8.125
  537    H    LEU  77           H        LEU  77  -3.636   1.925  -6.816
  538    HA   LEU  77           HA       LEU  77  -5.350   0.117  -8.123
  539    HB2  LEU  77           HB2      LEU  77  -3.020   0.431  -8.769
  540    HB3  LEU  77           HB3      LEU  77  -2.487  -0.230  -7.237
  541    HG   LEU  77           HG       LEU  77  -3.449  -2.418  -7.852
  542   HD11  LEU  77          HD11      LEU  77  -5.227  -1.910  -9.297
  543   HD12  LEU  77          HD12      LEU  77  -4.022  -2.693 -10.319
  544   HD13  LEU  77          HD13      LEU  77  -4.203  -0.940 -10.355
  545   HD21  LEU  77          HD21      LEU  77  -1.825  -2.944  -9.646
  546   HD22  LEU  77          HD22      LEU  77  -1.124  -2.024  -8.314
  547   HD23  LEU  77          HD23      LEU  77  -1.521  -1.217  -9.830
  548    H    LEU  78           H        LEU  78  -3.665  -0.126  -4.984
  549    HA   LEU  78           HA       LEU  78  -4.618  -2.735  -4.410
  550    HB2  LEU  78           HB2      LEU  78  -3.581  -0.579  -2.553
  551    HB3  LEU  78           HB3      LEU  78  -3.914  -2.232  -2.055
  552    HG   LEU  78           HG       LEU  78  -1.841  -1.350  -4.063
  553   HD11  LEU  78          HD11      LEU  78  -1.621  -2.417  -1.261
  554   HD12  LEU  78          HD12      LEU  78  -1.147  -0.821  -1.845
  555   HD13  LEU  78          HD13      LEU  78  -0.264  -2.253  -2.377
  556   HD21  LEU  78          HD21      LEU  78  -2.020  -3.412  -4.893
  557   HD22  LEU  78          HD22      LEU  78  -3.088  -3.930  -3.589
  558   HD23  LEU  78          HD23      LEU  78  -1.339  -3.977  -3.367
  559    H    TRP  79           H        TRP  79  -5.864   0.481  -3.668
  560    HA   TRP  79           HA       TRP  79  -8.020  -0.493  -2.038
  561    HB2  TRP  79           HB2      TRP  79  -7.219   2.192  -3.082
  562    HB3  TRP  79           HB3      TRP  79  -8.831   1.964  -2.413
  563    HD1  TRP  79           HD1      TRP  79  -5.138   1.955  -1.381
  564    HE1  TRP  79           HE1      TRP  79  -5.009   2.214   1.178
  565    HE3  TRP  79           HE3      TRP  79 -10.111   1.567  -0.273
  566    HZ2  TRP  79           HZ2      TRP  79  -6.780   2.251   3.375
  567    HZ3  TRP  79           HZ3      TRP  79 -10.811   1.727   2.081
  568    HH2  TRP  79           HH2      TRP  79  -9.179   2.061   3.866
  569    H    SER  80           H        SER  80  -7.601  -0.546  -5.345
  570    HA   SER  80           HA       SER  80 -10.059   0.325  -6.355
  571    HB2  SER  80           HB2      SER  80  -8.165  -1.793  -7.377
  572    HB3  SER  80           HB3      SER  80  -9.572  -1.230  -8.277
  573    HG   SER  80           HG       SER  80  -7.686   0.618  -7.287
  574    H    TRP  81           H        TRP  81  -9.185  -2.865  -5.034
  575    HA   TRP  81           HA       TRP  81 -11.819  -3.897  -5.691
  576    HB2  TRP  81           HB2      TRP  81  -9.349  -5.074  -4.448
  577    HB3  TRP  81           HB3      TRP  81 -10.894  -5.911  -4.312
  578    HD1  TRP  81           HD1      TRP  81  -8.028  -5.386  -6.646
  579    HE1  TRP  81           HE1      TRP  81  -8.481  -6.587  -8.877
  580    HE3  TRP  81           HE3      TRP  81 -12.978  -6.487  -5.986
  581    HZ2  TRP  81           HZ2      TRP  81 -10.651  -7.835 -10.185
  582    HZ3  TRP  81           HZ3      TRP  81 -14.169  -7.686  -7.775
  583    HH2  TRP  81           HH2      TRP  81 -13.028  -8.345  -9.832
  584    H    ALA  82           H        ALA  82 -10.289  -4.576  -2.604
  585    HA   ALA  82           HA       ALA  82 -12.659  -3.462  -1.256
  586    HB1  ALA  82           HB1      ALA  82 -11.624  -5.002   0.660
  587    HB2  ALA  82           HB2      ALA  82 -10.969  -5.850  -0.739
  588    HB3  ALA  82           HB3      ALA  82 -12.712  -5.638  -0.573
  589    H    GLN  83           H        GLN  83  -9.611  -4.340   0.215
  590    HA   GLN  83           HA       GLN  83  -9.165  -1.520   0.954
  591    HB2  GLN  83           HB2      GLN  83  -8.188  -4.034   2.346
  592    HB3  GLN  83           HB3      GLN  83  -7.896  -2.382   2.877
  593    HG2  GLN  83           HG2      GLN  83 -10.600  -3.692   2.689
  594    HG3  GLN  83           HG3      GLN  83  -9.658  -3.498   4.166
  595   HE21  GLN  83          HE21      GLN  83 -12.130  -2.240   2.428
  596   HE22  GLN  83          HE22      GLN  83 -12.108  -0.617   3.020
  597    H    LYS  84           H        LYS  84  -7.403  -4.556   0.427
  598    HA   LYS  84           HA       LYS  84  -5.575  -3.134  -1.366
  599    HB2  LYS  84           HB2      LYS  84  -4.158  -3.332   0.483
  600    HB3  LYS  84           HB3      LYS  84  -4.863  -4.862   0.986
  601    HG2  LYS  84           HG2      LYS  84  -3.721  -6.033  -0.755
  602    HG3  LYS  84           HG3      LYS  84  -3.162  -4.527  -1.471
  603    HD2  LYS  84           HD2      LYS  84  -1.397  -5.654  -0.203
  604    HD3  LYS  84           HD3      LYS  84  -1.792  -4.083   0.489
  605    HE2  LYS  84           HE2      LYS  84  -1.490  -5.849   2.189
  606    HE3  LYS  84           HE3      LYS  84  -3.100  -5.123   2.223
  607    HZ1  LYS  84           HZ1      LYS  84  -2.754  -7.502   0.562
  608    HZ2  LYS  84           HZ2      LYS  84  -4.073  -7.029   1.523
  609    HZ3  LYS  84           HZ3      LYS  84  -2.709  -7.732   2.241
  610    H    ASN  85           H        ASN  85  -6.865  -6.203  -0.223
  611    HA   ASN  85           HA       ASN  85  -7.314  -8.206  -1.189
  612    HB2  ASN  85           HB2      ASN  85  -8.873  -6.516  -2.378
  613    HB3  ASN  85           HB3      ASN  85  -7.818  -6.752  -3.768
  614   HD21  ASN  85          HD21      ASN  85  -9.137  -7.866  -5.096
  615   HD22  ASN  85          HD22      ASN  85  -9.831  -9.402  -4.720
  616    H    LYS  86           H        LYS  86  -4.559  -7.415  -1.311
  617    HA   LYS  86           HA       LYS  86  -3.703  -9.122  -3.526
  618    HB2  LYS  86           HB2      LYS  86  -3.220  -6.288  -3.319
  619    HB3  LYS  86           HB3      LYS  86  -1.696  -7.153  -3.197
  620    HG2  LYS  86           HG2      LYS  86  -1.911  -6.724  -5.463
  621    HG3  LYS  86           HG3      LYS  86  -2.462  -8.395  -5.310
  622    HD2  LYS  86           HD2      LYS  86  -4.801  -7.133  -4.976
  623    HD3  LYS  86           HD3      LYS  86  -3.975  -5.938  -5.979
  624    HE2  LYS  86           HE2      LYS  86  -4.466  -8.842  -6.627
  625    HE3  LYS  86           HE3      LYS  86  -5.203  -7.441  -7.400
  626    HZ1  LYS  86           HZ1      LYS  86  -2.347  -8.255  -7.525
  627    HZ2  LYS  86           HZ2      LYS  86  -2.943  -6.794  -8.139
  628    HZ3  LYS  86           HZ3      LYS  86  -3.469  -8.261  -8.794
  629    H    THR  87           H        THR  87  -2.224 -10.630  -2.831
  630    HA   THR  87           HA       THR  87  -1.445 -10.496  -0.058
  631    HB   THR  87           HB       THR  87  -0.488 -12.698  -0.346
  632    HG1  THR  87           HG1      THR  87  -0.650 -13.672  -2.498
  633   HG21  THR  87          HG21      THR  87  -3.177 -12.055  -0.706
  634   HG22  THR  87          HG22      THR  87  -2.518 -13.620  -0.232
  635   HG23  THR  87          HG23      THR  87  -2.838 -13.276  -1.930
  636    H    ILE  88           H        ILE  88   0.783 -10.842   0.631
  637    HA   ILE  88           HA       ILE  88   2.500  -8.881  -0.383
  638    HB   ILE  88           HB       ILE  88   2.637 -10.952   1.715
  639   HG12  ILE  88          HG12      ILE  88   3.624  -8.970   2.951
  640   HG13  ILE  88          HG13      ILE  88   3.393  -8.035   1.477
  641   HG21  ILE  88          HG21      ILE  88   5.136 -10.348   2.041
  642   HG22  ILE  88          HG22      ILE  88   5.103 -10.021   0.308
  643   HG23  ILE  88          HG23      ILE  88   4.694 -11.628   0.910
  644   HD11  ILE  88          HD11      ILE  88   1.002  -8.405   1.605
  645   HD12  ILE  88          HD12      ILE  88   1.606  -7.683   3.096
  646   HD13  ILE  88          HD13      ILE  88   1.219  -9.403   3.044
  647    H    GLY  89           H        GLY  89   2.375 -12.364  -0.950
  648    HA2  GLY  89           HA2      GLY  89   4.800 -12.630  -2.357
  649    HA3  GLY  89           HA3      GLY  89   3.412 -13.698  -2.508
  650    H    ASP  90           H        ASP  90   1.555 -11.771  -3.474
  651    HA   ASP  90           HA       ASP  90   2.066 -11.910  -6.242
  652    HB2  ASP  90           HB2      ASP  90  -0.203 -11.816  -5.256
  653    HB3  ASP  90           HB3      ASP  90   0.079 -10.136  -4.806
  654    H    LEU  91           H        LEU  91   2.271  -9.176  -3.974
  655    HA   LEU  91           HA       LEU  91   3.115  -7.351  -6.040
  656    HB2  LEU  91           HB2      LEU  91   2.251  -7.140  -3.331
  657    HB3  LEU  91           HB3      LEU  91   3.804  -6.343  -3.473
  658    HG   LEU  91           HG       LEU  91   2.276  -4.618  -3.835
  659   HD11  LEU  91          HD11      LEU  91   2.434  -5.268  -6.708
  660   HD12  LEU  91          HD12      LEU  91   3.966  -5.257  -5.832
  661   HD13  LEU  91          HD13      LEU  91   2.941  -3.822  -5.833
  662   HD21  LEU  91          HD21      LEU  91   0.701  -6.588  -5.487
  663   HD22  LEU  91          HD22      LEU  91   0.342  -4.863  -5.410
  664   HD23  LEU  91          HD23      LEU  91   0.241  -5.851  -3.954
  665    H    LEU  92           H        LEU  92   4.690  -9.537  -3.874
  666    HA   LEU  92           HA       LEU  92   7.217  -8.361  -3.646
  667    HB2  LEU  92           HB2      LEU  92   6.514 -10.301  -2.334
  668    HB3  LEU  92           HB3      LEU  92   6.489 -11.290  -3.781
  669    HG   LEU  92           HG       LEU  92   8.933 -10.995  -4.009
  670   HD11  LEU  92          HD11      LEU  92  10.022 -10.183  -1.773
  671   HD12  LEU  92          HD12      LEU  92   8.517  -9.279  -1.607
  672   HD13  LEU  92          HD13      LEU  92   9.549  -9.021  -3.014
  673   HD21  LEU  92          HD21      LEU  92   8.028 -12.057  -1.334
  674   HD22  LEU  92          HD22      LEU  92   9.558 -12.430  -2.128
  675   HD23  LEU  92          HD23      LEU  92   8.038 -12.947  -2.858
  676    H    GLN  93           H        GLN  93   5.891 -10.445  -6.178
  677    HA   GLN  93           HA       GLN  93   8.253 -10.805  -7.665
  678    HB2  GLN  93           HB2      GLN  93   5.344 -10.773  -8.489
  679    HB3  GLN  93           HB3      GLN  93   6.651 -11.234  -9.572
  680    HG2  GLN  93           HG2      GLN  93   7.208 -13.115  -8.223
  681    HG3  GLN  93           HG3      GLN  93   6.109 -12.595  -6.945
  682   HE21  GLN  93          HE21      GLN  93   3.975 -13.064  -7.089
  683   HE22  GLN  93          HE22      GLN  93   3.287 -14.031  -8.346
  684    H    VAL  94           H        VAL  94   5.747  -8.317  -7.777
  685    HA   VAL  94           HA       VAL  94   6.791  -6.881  -9.989
  686    HB   VAL  94           HB       VAL  94   4.971  -5.989  -7.742
  687   HG11  VAL  94          HG11      VAL  94   4.744  -3.942  -8.653
  688   HG12  VAL  94          HG12      VAL  94   4.917  -4.540 -10.303
  689   HG13  VAL  94          HG13      VAL  94   6.349  -4.277  -9.306
  690   HG21  VAL  94          HG21      VAL  94   3.650  -6.133 -10.239
  691   HG22  VAL  94          HG22      VAL  94   3.388  -7.123  -8.806
  692   HG23  VAL  94          HG23      VAL  94   4.550  -7.636 -10.028
  693    H    LEU  95           H        LEU  95   7.164  -6.612  -6.489
  694    HA   LEU  95           HA       LEU  95   8.676  -4.257  -6.368
  695    HB2  LEU  95           HB2      LEU  95   8.195  -6.576  -4.596
  696    HB3  LEU  95           HB3      LEU  95   9.645  -5.652  -4.264
  697    HG   LEU  95           HG       LEU  95   8.369  -3.658  -3.845
  698   HD11  LEU  95          HD11      LEU  95   6.081  -5.254  -4.934
  699   HD12  LEU  95          HD12      LEU  95   6.626  -3.637  -5.383
  700   HD13  LEU  95          HD13      LEU  95   5.811  -3.895  -3.841
  701   HD21  LEU  95          HD21      LEU  95   7.023  -5.995  -2.502
  702   HD22  LEU  95          HD22      LEU  95   7.110  -4.339  -1.901
  703   HD23  LEU  95          HD23      LEU  95   8.577  -5.309  -2.026
  704    H    GLN  96           H        GLN  96   9.662  -7.617  -6.835
  705    HA   GLN  96           HA       GLN  96  12.442  -7.229  -6.633
  706    HB2  GLN  96           HB2      GLN  96  10.808  -9.293  -8.114
  707    HB3  GLN  96           HB3      GLN  96  12.563  -9.348  -8.025
  708    HG2  GLN  96           HG2      GLN  96  12.507  -9.618  -5.655
  709    HG3  GLN  96           HG3      GLN  96  10.768  -9.326  -5.614
  710   HE21  GLN  96          HE21      GLN  96  12.313 -11.625  -4.678
  711   HE22  GLN  96          HE22      GLN  96  11.670 -12.998  -5.505
  712    H    GLU  97           H        GLU  97  10.238  -7.019  -9.399
  713    HA   GLU  97           HA       GLU  97  12.222  -6.641 -11.375
  714    HB2  GLU  97           HB2      GLU  97   9.892  -7.270 -11.903
  715    HB3  GLU  97           HB3      GLU  97   9.344  -5.686 -11.361
  716    HG2  GLU  97           HG2      GLU  97   9.423  -5.715 -13.753
  717    HG3  GLU  97           HG3      GLU  97  10.688  -4.647 -13.151
  718    H    MET  98           H        MET  98  10.353  -4.376  -9.400
  719    HA   MET  98           HA       MET  98  11.405  -2.018 -10.579
  720    HB2  MET  98           HB2      MET  98   9.277  -2.193  -9.233
  721    HB3  MET  98           HB3      MET  98  10.279  -2.278  -7.791
  722    HG2  MET  98           HG2      MET  98   9.423  -0.027  -8.168
  723    HG3  MET  98           HG3      MET  98  11.185  -0.076  -8.258
  724    HE1  MET  98           HE1      MET  98  12.535   0.570  -9.952
  725    HE2  MET  98           HE2      MET  98  11.739   2.146  -9.967
  726    HE3  MET  98           HE3      MET  98  12.086   1.317 -11.486
  727    H    GLY  99           H        GLY  99  12.378  -3.972  -7.794
  728    HA2  GLY  99           HA2      GLY  99  14.540  -4.148  -6.931
  729    HA3  GLY  99           HA3      GLY  99  15.028  -2.796  -7.936
  730    H    HIS 100           H        HIS 100  12.235  -2.526  -5.858
  731    HA   HIS 100           HA       HIS 100  13.460  -0.323  -4.470
  732    HB2  HIS 100           HB2      HIS 100  11.019  -0.427  -5.112
  733    HB3  HIS 100           HB3      HIS 100  10.806  -1.638  -3.854
  734    HD2  HIS 100           HD2      HIS 100  13.125   1.197  -2.776
  735    HE1  HIS 100           HE1      HIS 100   9.332   2.085  -1.174
  736    H    ARG 101           H        ARG 101  14.964  -0.766  -3.026
  737    HA   ARG 101           HA       ARG 101  15.245  -3.145  -1.562
  738    HB2  ARG 101           HB2      ARG 101  16.392  -0.391  -1.198
  739    HB3  ARG 101           HB3      ARG 101  16.881  -1.765  -0.212
  740    HG2  ARG 101           HG2      ARG 101  17.645  -2.938  -2.212
  741    HG3  ARG 101           HG3      ARG 101  17.144  -1.570  -3.209
  742    HD2  ARG 101           HD2      ARG 101  18.725  -0.129  -2.006
  743    HD3  ARG 101           HD3      ARG 101  19.234  -1.509  -1.032
  744    HE   ARG 101           HE       ARG 101  19.958  -0.938  -3.772
  745   HH11  ARG 101          HH11      ARG 101  21.541  -2.271  -4.723
  746   HH12  ARG 101          HH12      ARG 101  21.992  -3.751  -3.947
  747   HH21  ARG 101          HH21      ARG 101  19.794  -3.343  -1.256
  748   HH22  ARG 101          HH22      ARG 101  20.996  -4.364  -1.971
  749    H    ARG 102           H        ARG 102  13.863  -0.006  -0.599
  750    HA   ARG 102           HA       ARG 102  13.562  -0.616   2.133
  751    HB2  ARG 102           HB2      ARG 102  13.418   1.681   1.270
  752    HB3  ARG 102           HB3      ARG 102  11.923   1.278   0.438
  753    HG2  ARG 102           HG2      ARG 102  11.409   2.474   2.454
  754    HG3  ARG 102           HG3      ARG 102  10.873   0.799   2.622
  755    HD2  ARG 102           HD2      ARG 102  11.941   1.529   4.668
  756    HD3  ARG 102           HD3      ARG 102  12.924   0.292   3.886
  757    HE   ARG 102           HE       ARG 102  13.756   2.900   3.123
  758   HH11  ARG 102          HH11      ARG 102  15.716   3.722   3.951
  759   HH12  ARG 102          HH12      ARG 102  16.426   2.990   5.351
  760   HH21  ARG 102          HH21      ARG 102  13.907   0.588   5.724
  761   HH22  ARG 102          HH22      ARG 102  15.396   1.202   6.361
  762    H    ALA 103           H        ALA 103  11.403  -1.050  -0.623
  763    HA   ALA 103           HA       ALA 103   9.132  -1.917   0.806
  764    HB1  ALA 103           HB1      ALA 103   9.750  -3.023  -1.901
  765    HB2  ALA 103           HB2      ALA 103   9.450  -1.294  -1.718
  766    HB3  ALA 103           HB3      ALA 103   8.217  -2.460  -1.236
  767    H    ILE 104           H        ILE 104  11.889  -3.680  -0.558
  768    HA   ILE 104           HA       ILE 104  10.995  -6.281   0.072
  769    HB   ILE 104           HB       ILE 104  13.783  -5.187  -0.340
  770   HG12  ILE 104          HG12      ILE 104  12.106  -6.961  -2.125
  771   HG13  ILE 104          HG13      ILE 104  12.142  -5.205  -2.259
  772   HG21  ILE 104          HG21      ILE 104  13.642  -8.008  -0.776
  773   HG22  ILE 104          HG22      ILE 104  13.078  -7.648   0.857
  774   HG23  ILE 104          HG23      ILE 104  14.675  -7.109   0.337
  775   HD11  ILE 104          HD11      ILE 104  13.709  -6.846  -3.682
  776   HD12  ILE 104          HD12      ILE 104  14.760  -6.547  -2.299
  777   HD13  ILE 104          HD13      ILE 104  14.155  -5.194  -3.256
  778    H    HIS 105           H        HIS 105  13.003  -3.962   1.835
  779    HA   HIS 105           HA       HIS 105  13.658  -5.584   4.026
  780    HB2  HIS 105           HB2      HIS 105  14.794  -3.470   3.553
  781    HB3  HIS 105           HB3      HIS 105  13.315  -2.579   3.887
  782    HD2  HIS 105           HD2      HIS 105  13.098  -1.725   6.424
  783    HE1  HIS 105           HE1      HIS 105  16.024  -4.197   8.181
  784    H    LEU 106           H        LEU 106  10.946  -3.295   3.611
  785    HA   LEU 106           HA       LEU 106   9.859  -3.902   6.195
  786    HB2  LEU 106           HB2      LEU 106   9.484  -1.926   4.229
  787    HB3  LEU 106           HB3      LEU 106   7.924  -2.692   4.460
  788    HG   LEU 106           HG       LEU 106   7.815  -0.980   5.997
  789   HD11  LEU 106          HD11      LEU 106   9.195  -2.713   7.948
  790   HD12  LEU 106          HD12      LEU 106   7.870  -3.442   7.037
  791   HD13  LEU 106          HD13      LEU 106   7.587  -1.992   7.998
  792   HD21  LEU 106          HD21      LEU 106   9.669  -0.144   7.309
  793   HD22  LEU 106          HD22      LEU 106  10.115  -0.193   5.604
  794   HD23  LEU 106          HD23      LEU 106  10.711  -1.433   6.707
  795    H    ILE 107           H        ILE 107   9.401  -5.259   3.015
  796    HA   ILE 107           HA       ILE 107   6.821  -6.332   3.415
  797    HB   ILE 107           HB       ILE 107   8.184  -6.137   1.212
  798   HG12  ILE 107          HG12      ILE 107   6.593  -8.668   1.634
  799   HG13  ILE 107          HG13      ILE 107   5.852  -7.072   1.570
  800   HG21  ILE 107          HG21      ILE 107   8.963  -8.929   2.050
  801   HG22  ILE 107          HG22      ILE 107  10.061  -7.555   1.916
  802   HG23  ILE 107          HG23      ILE 107   9.261  -8.189   0.477
  803   HD11  ILE 107          HD11      ILE 107   6.591  -8.794  -0.570
  804   HD12  ILE 107          HD12      ILE 107   7.503  -7.291  -0.697
  805   HD13  ILE 107          HD13      ILE 107   5.743  -7.250  -0.627
  806    H    THR 108           H        THR 108   9.870  -7.280   4.669
  807    HA   THR 108           HA       THR 108   9.227 -10.031   5.149
  808    HB   THR 108           HB       THR 108  11.240 -10.096   6.529
  809    HG1  THR 108           HG1      THR 108  11.577  -7.312   6.024
  810   HG21  THR 108          HG21      THR 108  11.634 -10.332   4.188
  811   HG22  THR 108          HG22      THR 108  12.887  -9.262   4.817
  812   HG23  THR 108          HG23      THR 108  11.518  -8.591   3.930
  813    H    ASN 109           H        ASN 109   8.139  -7.195   6.556
  814    HA   ASN 109           HA       ASN 109   7.921  -8.233   9.265
  815    HB2  ASN 109           HB2      ASN 109   8.319  -5.759   8.537
  816    HB3  ASN 109           HB3      ASN 109   6.574  -5.728   8.309
  817   HD21  ASN 109          HD21      ASN 109   6.187  -4.288   9.954
  818   HD22  ASN 109          HD22      ASN 109   6.400  -4.682  11.625
  819    H    TYR 110           H        TYR 110   6.447  -9.293   6.759
  820    HA   TYR 110           HA       TYR 110   3.665  -8.947   7.473
  821    HB2  TYR 110           HB2      TYR 110   4.083  -9.125   5.136
  822    HB3  TYR 110           HB3      TYR 110   5.085 -10.555   5.349
  823    HD1  TYR 110           HD1      TYR 110   1.546  -9.361   5.651
  824    HD2  TYR 110           HD2      TYR 110   4.170 -12.681   5.140
  825    HE1  TYR 110           HE1      TYR 110  -0.378 -10.817   5.213
  826    HE2  TYR 110           HE2      TYR 110   2.242 -14.137   4.692
  827    HH   TYR 110           HH       TYR 110  -0.574 -13.758   5.503
  828    H    GLY 111           H        GLY 111   2.524 -10.212   8.794
  829    HA2  GLY 111           HA2      GLY 111   3.813 -12.654   9.809
  830    HA3  GLY 111           HA3      GLY 111   2.587 -11.723  10.660
  831    H    ALA 112           H        ALA 112   2.566 -14.556  10.149
  832    HA   ALA 112           HA       ALA 112   0.881 -15.226   7.986
  833    HB1  ALA 112           HB1      ALA 112   0.615 -17.372   9.067
  834    HB2  ALA 112           HB2      ALA 112   1.230 -16.717  10.585
  835    HB3  ALA 112           HB3      ALA 112   2.296 -16.854   9.186
  836    H    VAL 113           H        VAL 113  -1.313 -15.505   7.834
  837    HA   VAL 113           HA       VAL 113  -2.938 -14.633  10.123
  838    HB   VAL 113           HB       VAL 113  -4.492 -13.503   8.561
  839   HG11  VAL 113          HG11      VAL 113  -2.966 -11.573   7.986
  840   HG12  VAL 113          HG12      VAL 113  -1.637 -12.549   8.611
  841   HG13  VAL 113          HG13      VAL 113  -2.961 -12.079   9.675
  842   HG21  VAL 113          HG21      VAL 113  -4.099 -13.237   6.288
  843   HG22  VAL 113          HG22      VAL 113  -3.601 -14.904   6.572
  844   HG23  VAL 113          HG23      VAL 113  -2.388 -13.633   6.434
  845    H    LEU 114           H        LEU 114  -5.192 -15.373  10.030
  846    HA   LEU 114           HA       LEU 114  -5.317 -18.073   8.919
  847    HB2  LEU 114           HB2      LEU 114  -6.590 -16.668  11.189
  848    HB3  LEU 114           HB3      LEU 114  -7.597 -17.837  10.358
  849    HG   LEU 114           HG       LEU 114  -5.710 -19.512  10.718
  850   HD11  LEU 114          HD11      LEU 114  -4.000 -19.084  12.212
  851   HD12  LEU 114          HD12      LEU 114  -4.833 -17.710  12.934
  852   HD13  LEU 114          HD13      LEU 114  -4.114 -17.560  11.332
  853   HD21  LEU 114          HD21      LEU 114  -7.660 -19.793  11.989
  854   HD22  LEU 114          HD22      LEU 114  -7.345 -18.349  12.952
  855   HD23  LEU 114          HD23      LEU 114  -6.349 -19.790  13.167
  856    H    SER 115           H        SER 115  -6.770 -18.705   7.401
  857    HA   SER 115           HA       SER 115  -8.078 -16.637   5.883
  858    HB2  SER 115           HB2      SER 115  -8.060 -19.642   5.506
  859    HB3  SER 115           HB3      SER 115  -8.689 -18.473   4.348
  860    HG   SER 115           HG       SER 115  -6.136 -17.915   5.154
  861    HA   PRO 116           HA       PRO 116 -11.932 -17.037   8.101
  862    HB2  PRO 116           HB2      PRO 116 -13.396 -15.374   6.543
  863    HB3  PRO 116           HB3      PRO 116 -12.203 -14.785   7.706
  864    HG2  PRO 116           HG2      PRO 116 -11.931 -15.170   4.744
  865    HG3  PRO 116           HG3      PRO 116 -11.413 -13.798   5.744
  866    HD2  PRO 116           HD2      PRO 116  -9.697 -15.720   4.924
  867    HD3  PRO 116           HD3      PRO 116  -9.517 -14.893   6.485
  868    H    SER 117           H        SER 117 -13.917 -18.070   7.852
  869    HA   SER 117           HA       SER 117 -14.115 -19.782   5.497
  870    HB2  SER 117           HB2      SER 117 -15.635 -19.845   8.116
  871    HB3  SER 117           HB3      SER 117 -15.783 -21.035   6.823
  872    HG   SER 117           HG       SER 117 -13.193 -20.662   7.503
  873    H    GLU 118           H        GLU 118 -15.201 -16.809   6.271
  874    HA   GLU 118           HA       GLU 118 -17.871 -17.169   5.119
  875    HB2  GLU 118           HB2      GLU 118 -16.593 -14.845   6.564
  876    HB3  GLU 118           HB3      GLU 118 -18.165 -14.745   5.785
  877    HG2  GLU 118           HG2      GLU 118 -19.071 -16.402   7.261
  878    HG3  GLU 118           HG3      GLU 118 -17.483 -16.712   7.957
  879    H    LYS 119           H        LYS 119 -18.485 -16.240   3.210
  880    HA   LYS 119           HA       LYS 119 -16.645 -14.495   1.791
  881    HB2  LYS 119           HB2      LYS 119 -16.674 -15.900  -0.238
  882    HB3  LYS 119           HB3      LYS 119 -15.886 -16.701   1.111
  883    HG2  LYS 119           HG2      LYS 119 -17.904 -18.016   1.518
  884    HG3  LYS 119           HG3      LYS 119 -18.702 -17.210   0.166
  885    HD2  LYS 119           HD2      LYS 119 -17.153 -18.157  -1.396
  886    HD3  LYS 119           HD3      LYS 119 -16.152 -18.800  -0.090
  887    HE2  LYS 119           HE2      LYS 119 -17.507 -20.560  -1.085
  888    HE3  LYS 119           HE3      LYS 119 -17.983 -20.273   0.587
  889    HZ1  LYS 119           HZ1      LYS 119 -19.413 -18.903  -1.601
  890    HZ2  LYS 119           HZ2      LYS 119 -19.958 -19.310  -0.049
  891    HZ3  LYS 119           HZ3      LYS 119 -19.786 -20.514  -1.223
  892    H    SER 120           H        SER 120 -17.614 -13.453  -0.056
  893    HA   SER 120           HA       SER 120 -20.499 -13.148   0.279
  894    HB2  SER 120           HB2      SER 120 -18.508 -11.483  -1.282
  895    HB3  SER 120           HB3      SER 120 -20.220 -11.107  -1.087
  896    HG   SER 120           HG       SER 120 -19.891 -10.561   0.962
  897    H    TYR 121           H        TYR 121 -18.530 -15.008  -1.575
  898    HA   TYR 121           HA       TYR 121 -20.062 -14.744  -4.043
  899    HB2  TYR 121           HB2      TYR 121 -17.586 -14.989  -4.127
  900    HB3  TYR 121           HB3      TYR 121 -17.744 -16.580  -3.395
  901    HD1  TYR 121           HD1      TYR 121 -18.803 -14.619  -6.383
  902    HD2  TYR 121           HD2      TYR 121 -17.979 -18.461  -4.749
  903    HE1  TYR 121           HE1      TYR 121 -19.030 -15.614  -8.620
  904    HE2  TYR 121           HE2      TYR 121 -18.202 -19.463  -6.982
  905    HH   TYR 121           HH       TYR 121 -19.124 -19.048  -9.107
  906    H    GLN 122           H        GLN 122 -22.071 -15.549  -3.524
  907    HA   GLN 122           HA       GLN 122 -22.231 -18.290  -2.491
  908    HB2  GLN 122           HB2      GLN 122 -24.303 -16.110  -2.765
  909    HB3  GLN 122           HB3      GLN 122 -24.689 -17.752  -2.270
  910    HG2  GLN 122           HG2      GLN 122 -23.367 -17.541  -0.293
  911    HG3  GLN 122           HG3      GLN 122 -22.734 -15.984  -0.823
  912   HE21  GLN 122          HE21      GLN 122 -24.167 -16.670   1.617
  913   HE22  GLN 122          HE22      GLN 122 -25.568 -15.662   1.651
  914    H    GLU 123           H        GLU 123 -21.986 -16.886  -5.410
  915    HA   GLU 123           HA       GLU 123 -24.088 -17.988  -6.925
  916    HB2  GLU 123           HB2      GLU 123 -22.633 -16.180  -7.743
  917    HB3  GLU 123           HB3      GLU 123 -21.275 -17.295  -7.800
  918    HG2  GLU 123           HG2      GLU 123 -22.388 -18.599  -9.519
  919    HG3  GLU 123           HG3      GLU 123 -23.796 -17.543  -9.431
  920    H    GLY 124           H        GLY 124 -20.885 -19.255  -6.091
  921    HA2  GLY 124           HA2      GLY 124 -20.224 -21.476  -5.936
  922    HA3  GLY 124           HA3      GLY 124 -21.828 -21.952  -6.473
  Start of MODEL   10
    1    H1   SER   1           HT1      SER   1   3.831  32.264  -5.073
    2    H2   SER   1           HT2      SER   1   3.953  31.055  -3.894
    3    H3   SER   1           HT3      SER   1   4.418  30.733  -5.489
    4    HA   SER   1           HA       SER   1   6.209  32.344  -5.322
    5    HB2  SER   1           HB2      SER   1   6.279  32.572  -2.453
    6    HB3  SER   1           HB3      SER   1   6.233  33.856  -3.662
    7    HG   SER   1           HG       SER   1   3.824  32.699  -3.471
    8    H    GLU   2           H        GLU   2   5.121  29.476  -4.277
    9    HA   GLU   2           HA       GLU   2   7.697  28.620  -3.149
   10    HB2  GLU   2           HB2      GLU   2   5.696  28.123  -1.788
   11    HB3  GLU   2           HB3      GLU   2   5.021  27.205  -3.125
   12    HG2  GLU   2           HG2      GLU   2   6.841  25.599  -2.965
   13    HG3  GLU   2           HG3      GLU   2   7.566  26.536  -1.660
   14    H    PHE   3           H        PHE   3   9.033  27.421  -4.348
   15    HA   PHE   3           HA       PHE   3   7.948  26.127  -6.761
   16    HB2  PHE   3           HB2      PHE   3  10.662  27.412  -6.380
   17    HB3  PHE   3           HB3      PHE   3  10.179  26.495  -7.803
   18    HD1  PHE   3           HD1      PHE   3   9.986  29.666  -6.069
   19    HD2  PHE   3           HD2      PHE   3   8.421  27.381  -9.300
   20    HE1  PHE   3           HE1      PHE   3   9.069  31.718  -7.072
   21    HE2  PHE   3           HE2      PHE   3   7.503  29.428 -10.309
   22    HZ   PHE   3           HZ       PHE   3   7.826  31.600  -9.194
   23    H    GLY   4           H        GLY   4   8.612  24.053  -7.221
   24    HA2  GLY   4           HA2      GLY   4   9.917  22.108  -6.973
   25    HA3  GLY   4           HA3      GLY   4  10.652  22.814  -5.540
   26    H    SER   5           H        SER   5   9.976  20.269  -5.300
   27    HA   SER   5           HA       SER   5   7.568  20.352  -3.617
   28    HB2  SER   5           HB2      SER   5   8.373  18.096  -5.476
   29    HB3  SER   5           HB3      SER   5   7.036  18.037  -4.326
   30    HG   SER   5           HG       SER   5   6.812  20.242  -5.825
   31    H    MET   6           H        MET   6   7.602  18.971  -1.788
   32    HA   MET   6           HA       MET   6  10.317  18.175  -0.995
   33    HB2  MET   6           HB2      MET   6   7.896  18.884   0.671
   34    HB3  MET   6           HB3      MET   6   9.399  18.267   1.340
   35    HG2  MET   6           HG2      MET   6  10.568  20.224   0.332
   36    HG3  MET   6           HG3      MET   6   8.989  20.863  -0.119
   37    HE1  MET   6           HE1      MET   6   7.358  21.883   3.165
   38    HE2  MET   6           HE2      MET   6   7.068  20.346   2.352
   39    HE3  MET   6           HE3      MET   6   7.282  21.818   1.404
   40    H    ALA   7           H        ALA   7  10.761  16.122  -0.366
   41    HA   ALA   7           HA       ALA   7   9.117  14.016  -1.238
   42    HB1  ALA   7           HB1      ALA   7  10.806  12.761   0.460
   43    HB2  ALA   7           HB2      ALA   7  11.683  14.265   0.180
   44    HB3  ALA   7           HB3      ALA   7  11.229  13.241  -1.183
   45    H    GLY   8           H        GLY   8   9.638  15.374   1.989
   46    HA2  GLY   8           HA2      GLY   8   8.121  15.367   3.765
   47    HA3  GLY   8           HA3      GLY   8   7.112  14.244   2.864
   48    H    ASN   9           H        ASN   9   7.186  13.559   5.340
   49    HA   ASN   9           HA       ASN   9   9.390  11.645   5.704
   50    HB2  ASN   9           HB2      ASN   9   7.499  12.916   7.689
   51    HB3  ASN   9           HB3      ASN   9   8.547  11.564   8.102
   52   HD21  ASN   9          HD21      ASN   9   8.619  14.090   9.332
   53   HD22  ASN   9          HD22      ASN   9  10.152  14.808   8.992
   54    H    CYS  10           H        CYS  10   8.953   9.609   5.204
   55    HA   CYS  10           HA       CYS  10   6.373   8.636   4.623
   56    HB2  CYS  10           HB2      CYS  10   8.998   7.224   5.102
   57    HB3  CYS  10           HB3      CYS  10   7.530   6.381   4.622
   58    HG   CYS  10           HG       CYS  10   7.298   7.582   2.151
   59    H    GLY  11           H        GLY  11   8.418   8.322   7.494
   60    HA2  GLY  11           HA2      GLY  11   7.165   8.308   9.637
   61    HA3  GLY  11           HA3      GLY  11   6.109   7.118   8.890
   62    H    ALA  12           H        ALA  12   6.876   6.114  11.070
   63    HA   ALA  12           HA       ALA  12   9.403   4.670  10.648
   64    HB1  ALA  12           HB1      ALA  12   8.891   6.076  12.782
   65    HB2  ALA  12           HB2      ALA  12   9.678   4.505  12.934
   66    HB3  ALA  12           HB3      ALA  12   7.952   4.661  13.258
   67    H    ARG  13           H        ARG  13   9.278   2.630  10.014
   68    HA   ARG  13           HA       ARG  13   7.027   0.975  10.884
   69    HB2  ARG  13           HB2      ARG  13   7.936   1.359   8.034
   70    HB3  ARG  13           HB3      ARG  13   6.993  -0.035   8.544
   71    HG2  ARG  13           HG2      ARG  13   5.153   1.351   9.168
   72    HG3  ARG  13           HG3      ARG  13   6.102   2.814   8.915
   73    HD2  ARG  13           HD2      ARG  13   6.234   2.350   6.538
   74    HD3  ARG  13           HD3      ARG  13   5.378   0.825   6.765
   75    HE   ARG  13           HE       ARG  13   3.398   1.981   6.896
   76   HH11  ARG  13          HH11      ARG  13   2.072   3.827   6.715
   77   HH12  ARG  13          HH12      ARG  13   2.790   5.403   6.755
   78   HH21  ARG  13          HH21      ARG  13   6.060   4.216   7.123
   79   HH22  ARG  13          HH22      ARG  13   5.064   5.628   6.983
   80    H    GLY  14           H        GLY  14   7.436  -1.380  10.381
   81    HA2  GLY  14           HA2      GLY  14   9.015  -3.143   9.980
   82    HA3  GLY  14           HA3      GLY  14  10.307  -2.027  10.401
   83    H    ALA  15           H        ALA  15   8.439  -1.181  12.724
   84    HA   ALA  15           HA       ALA  15   9.337  -3.324  14.526
   85    HB1  ALA  15           HB1      ALA  15   8.502  -1.202  16.108
   86    HB2  ALA  15           HB2      ALA  15   9.282  -0.432  14.727
   87    HB3  ALA  15           HB3      ALA  15  10.166  -1.612  15.694
   88    H    LEU  16           H        LEU  16   6.690  -0.942  14.620
   89    HA   LEU  16           HA       LEU  16   4.887  -3.112  15.459
   90    HB2  LEU  16           HB2      LEU  16   4.630  -0.137  15.923
   91    HB3  LEU  16           HB3      LEU  16   3.495  -1.354  16.471
   92    HG   LEU  16           HG       LEU  16   6.364  -1.108  17.389
   93   HD11  LEU  16          HD11      LEU  16   3.782  -0.431  18.794
   94   HD12  LEU  16          HD12      LEU  16   4.979   0.723  18.203
   95   HD13  LEU  16          HD13      LEU  16   5.393  -0.385  19.514
   96   HD21  LEU  16          HD21      LEU  16   5.799  -3.380  17.560
   97   HD22  LEU  16          HD22      LEU  16   4.152  -3.020  18.078
   98   HD23  LEU  16          HD23      LEU  16   5.503  -2.717  19.167
   99    H    SER  17           H        SER  17   2.994  -3.465  14.349
  100    HA   SER  17           HA       SER  17   2.685  -1.946  11.851
  101    HB2  SER  17           HB2      SER  17   1.142  -3.976  11.326
  102    HB3  SER  17           HB3      SER  17   2.892  -4.206  11.302
  103    HG   SER  17           HG       SER  17   1.025  -5.349  12.906
  104    H    ALA  18           H        ALA  18   1.290  -0.319  12.044
  105    HA   ALA  18           HA       ALA  18  -0.977  -0.492  13.862
  106    HB1  ALA  18           HB1      ALA  18   0.375   1.561  13.794
  107    HB2  ALA  18           HB2      ALA  18  -1.312   1.864  13.377
  108    HB3  ALA  18           HB3      ALA  18  -0.087   1.797  12.108
  109    H    HIS  19           H        HIS  19  -0.354  -1.308  10.721
  110    HA   HIS  19           HA       HIS  19  -3.084  -0.755   9.800
  111    HB2  HIS  19           HB2      HIS  19  -0.599  -1.506   8.244
  112    HB3  HIS  19           HB3      HIS  19  -2.195  -1.297   7.532
  113    HD2  HIS  19           HD2      HIS  19  -2.951   1.291   7.044
  114    HE1  HIS  19           HE1      HIS  19   0.518   3.151   8.552
  115    H    THR  20           H        THR  20  -2.118  -2.999  11.617
  116    HA   THR  20           HA       THR  20  -2.250  -5.416  10.117
  117    HB   THR  20           HB       THR  20  -2.782  -5.048  13.074
  118    HG1  THR  20           HG1      THR  20  -0.747  -4.395  13.008
  119   HG21  THR  20          HG21      THR  20  -2.371  -7.325  13.334
  120   HG22  THR  20          HG22      THR  20  -1.571  -7.461  11.768
  121   HG23  THR  20          HG23      THR  20  -3.323  -7.269  11.852
  122    H    LEU  21           H        LEU  21  -3.992  -6.291   9.198
  123    HA   LEU  21           HA       LEU  21  -6.455  -6.633  10.593
  124    HB2  LEU  21           HB2      LEU  21  -6.225  -4.267   9.085
  125    HB3  LEU  21           HB3      LEU  21  -7.221  -5.350   8.133
  126    HG   LEU  21           HG       LEU  21  -8.057  -5.328  10.912
  127   HD11  LEU  21          HD11      LEU  21  -9.027  -3.008  10.774
  128   HD12  LEU  21          HD12      LEU  21  -7.898  -2.703   9.453
  129   HD13  LEU  21          HD13      LEU  21  -7.290  -3.098  11.061
  130   HD21  LEU  21          HD21      LEU  21  -9.454  -6.197   9.165
  131   HD22  LEU  21          HD22      LEU  21  -9.391  -4.668   8.288
  132   HD23  LEU  21          HD23      LEU  21 -10.229  -4.765   9.840
  133    H    LEU  22           H        LEU  22  -8.074  -7.813   9.209
  134    HA   LEU  22           HA       LEU  22  -6.842 -10.028   7.994
  135    HB2  LEU  22           HB2      LEU  22  -8.982 -10.180   9.116
  136    HB3  LEU  22           HB3      LEU  22  -9.713  -9.116   7.930
  137    HG   LEU  22           HG       LEU  22  -9.324 -10.836   6.184
  138   HD11  LEU  22          HD11      LEU  22  -8.812 -13.152   6.995
  139   HD12  LEU  22          HD12      LEU  22  -8.314 -12.433   8.527
  140   HD13  LEU  22          HD13      LEU  22  -7.454 -12.027   7.043
  141   HD21  LEU  22          HD21      LEU  22 -11.487 -10.918   6.954
  142   HD22  LEU  22          HD22      LEU  22 -11.005 -11.359   8.593
  143   HD23  LEU  22          HD23      LEU  22 -10.938 -12.558   7.300
  144    H    PHE  23           H        PHE  23  -8.732  -7.391   6.439
  145    HA   PHE  23           HA       PHE  23  -7.982  -8.458   3.829
  146    HB2  PHE  23           HB2      PHE  23  -9.823  -6.194   4.616
  147    HB3  PHE  23           HB3      PHE  23  -9.466  -6.630   2.945
  148    HD1  PHE  23           HD1      PHE  23 -11.454  -7.352   5.843
  149    HD2  PHE  23           HD2      PHE  23 -10.076  -8.933   2.140
  150    HE1  PHE  23           HE1      PHE  23 -13.247  -9.034   5.899
  151    HE2  PHE  23           HE2      PHE  23 -11.868 -10.618   2.189
  152    HZ   PHE  23           HZ       PHE  23 -13.456 -10.669   4.070
  153    H    ASP  24           H        ASP  24  -7.388  -5.674   5.843
  154    HA   ASP  24           HA       ASP  24  -5.504  -4.650   3.854
  155    HB2  ASP  24           HB2      ASP  24  -5.429  -2.610   5.462
  156    HB3  ASP  24           HB3      ASP  24  -6.797  -2.801   4.378
  157    H    LEU  25           H        LEU  25  -4.208  -6.493   4.442
  158    HA   LEU  25           HA       LEU  25  -3.045  -7.202   6.780
  159    HB2  LEU  25           HB2      LEU  25  -1.693  -6.942   4.093
  160    HB3  LEU  25           HB3      LEU  25  -1.055  -7.859   5.444
  161    HG   LEU  25           HG       LEU  25  -3.680  -8.452   4.078
  162   HD11  LEU  25          HD11      LEU  25  -2.224 -10.520   3.380
  163   HD12  LEU  25          HD12      LEU  25  -0.899  -9.369   3.567
  164   HD13  LEU  25          HD13      LEU  25  -2.207  -9.031   2.433
  165   HD21  LEU  25          HD21      LEU  25  -3.138 -10.712   5.270
  166   HD22  LEU  25          HD22      LEU  25  -3.893  -9.395   6.169
  167   HD23  LEU  25          HD23      LEU  25  -2.162  -9.694   6.329
  168    HA   PRO  26           HA       PRO  26  -0.373  -4.277   8.756
  169    HB2  PRO  26           HB2      PRO  26   2.064  -5.719   8.349
  170    HB3  PRO  26           HB3      PRO  26   1.059  -5.673   9.797
  171    HG2  PRO  26           HG2      PRO  26   1.155  -7.683   7.625
  172    HG3  PRO  26           HG3      PRO  26   0.714  -7.884   9.332
  173    HD2  PRO  26           HD2      PRO  26  -1.141  -7.947   7.415
  174    HD3  PRO  26           HD3      PRO  26  -1.470  -7.166   8.976
  175    HA   PRO  27           HA       PRO  27   1.629  -1.408   6.119
  176    HB2  PRO  27           HB2      PRO  27   4.126  -1.790   7.698
  177    HB3  PRO  27           HB3      PRO  27   3.306  -0.293   7.218
  178    HG2  PRO  27           HG2      PRO  27   3.066  -1.217   9.683
  179    HG3  PRO  27           HG3      PRO  27   1.671  -0.514   8.843
  180    HD2  PRO  27           HD2      PRO  27   2.293  -3.375   9.418
  181    HD3  PRO  27           HD3      PRO  27   0.726  -2.550   9.349
  182    H    ALA  28           H        ALA  28   2.924  -4.559   6.329
  183    HA   ALA  28           HA       ALA  28   5.201  -4.405   4.738
  184    HB1  ALA  28           HB1      ALA  28   3.244  -6.537   5.401
  185    HB2  ALA  28           HB2      ALA  28   4.992  -6.487   5.637
  186    HB3  ALA  28           HB3      ALA  28   4.327  -6.814   4.037
  187    H    LEU  29           H        LEU  29   1.766  -4.467   3.812
  188    HA   LEU  29           HA       LEU  29   2.638  -4.284   1.011
  189    HB2  LEU  29           HB2      LEU  29   0.983  -6.102   1.797
  190    HB3  LEU  29           HB3      LEU  29  -0.198  -4.814   1.829
  191    HG   LEU  29           HG       LEU  29  -0.075  -4.480  -0.505
  192   HD11  LEU  29          HD11      LEU  29   2.571  -5.639  -0.192
  193   HD12  LEU  29          HD12      LEU  29   1.945  -4.552  -1.427
  194   HD13  LEU  29          HD13      LEU  29   1.695  -6.288  -1.575
  195   HD21  LEU  29          HD21      LEU  29  -0.862  -6.877   0.570
  196   HD22  LEU  29          HD22      LEU  29   0.214  -7.373  -0.735
  197   HD23  LEU  29          HD23      LEU  29  -1.172  -6.340  -1.082
  198    H    LEU  30           H        LEU  30  -0.359  -3.102   2.553
  199    HA   LEU  30           HA       LEU  30  -0.528  -0.831   0.899
  200    HB2  LEU  30           HB2      LEU  30  -2.148  -2.090   2.817
  201    HB3  LEU  30           HB3      LEU  30  -1.910  -0.457   3.410
  202    HG   LEU  30           HG       LEU  30  -3.093  -1.263   0.753
  203   HD11  LEU  30          HD11      LEU  30  -5.141  -0.573   1.581
  204   HD12  LEU  30          HD12      LEU  30  -4.412   0.377   2.875
  205   HD13  LEU  30          HD13      LEU  30  -4.416  -1.384   2.970
  206   HD21  LEU  30          HD21      LEU  30  -3.564   1.285   0.689
  207   HD22  LEU  30          HD22      LEU  30  -1.979   0.693   0.194
  208   HD23  LEU  30          HD23      LEU  30  -2.196   1.395   1.797
  209    H    GLY  31           H        GLY  31   0.512  -1.046   4.326
  210    HA2  GLY  31           HA2      GLY  31   0.812   1.708   4.735
  211    HA3  GLY  31           HA3      GLY  31   1.643   0.463   5.643
  212    H    GLU  32           H        GLU  32   3.403  -0.619   3.901
  213    HA   GLU  32           HA       GLU  32   5.378   1.419   3.733
  214    HB2  GLU  32           HB2      GLU  32   5.831  -0.966   4.261
  215    HB3  GLU  32           HB3      GLU  32   5.487  -1.364   2.582
  216    HG2  GLU  32           HG2      GLU  32   7.541   0.711   3.119
  217    HG3  GLU  32           HG3      GLU  32   7.949  -0.967   3.451
  218    H    LEU  33           H        LEU  33   3.499  -0.303   1.233
  219    HA   LEU  33           HA       LEU  33   4.933   0.880  -0.892
  220    HB2  LEU  33           HB2      LEU  33   2.203  -0.409  -0.881
  221    HB3  LEU  33           HB3      LEU  33   3.022   0.163  -2.331
  222    HG   LEU  33           HG       LEU  33   4.049  -1.993  -0.485
  223   HD11  LEU  33          HD11      LEU  33   2.929  -2.207  -3.273
  224   HD12  LEU  33          HD12      LEU  33   2.055  -2.619  -1.797
  225   HD13  LEU  33          HD13      LEU  33   3.499  -3.527  -2.252
  226   HD21  LEU  33          HD21      LEU  33   5.462  -2.270  -2.747
  227   HD22  LEU  33          HD22      LEU  33   6.011  -1.307  -1.377
  228   HD23  LEU  33          HD23      LEU  33   5.238  -0.521  -2.755
  229    H    CYS  34           H        CYS  34   1.946   1.925   0.768
  230    HA   CYS  34           HA       CYS  34   1.505   4.024  -1.130
  231    HB2  CYS  34           HB2      CYS  34  -0.257   4.810   0.291
  232    HB3  CYS  34           HB3      CYS  34  -0.325   3.049   0.259
  233    HG   CYS  34           HG       CYS  34   0.462   2.618   2.780
  234    H    ALA  35           H        ALA  35   3.254   3.814   1.918
  235    HA   ALA  35           HA       ALA  35   3.573   6.690   2.076
  236    HB1  ALA  35           HB1      ALA  35   5.324   5.428   3.887
  237    HB2  ALA  35           HB2      ALA  35   3.818   4.508   3.883
  238    HB3  ALA  35           HB3      ALA  35   3.794   6.239   4.224
  239    H    VAL  36           H        VAL  36   5.839   3.948   1.704
  240    HA   VAL  36           HA       VAL  36   8.122   5.572   1.370
  241    HB   VAL  36           HB       VAL  36   7.624   2.683   0.657
  242   HG11  VAL  36          HG11      VAL  36   9.516   4.072  -0.617
  243   HG12  VAL  36          HG12      VAL  36   9.749   2.400  -0.107
  244   HG13  VAL  36          HG13      VAL  36  10.395   3.720   0.870
  245   HG21  VAL  36          HG21      VAL  36   9.086   2.302   2.619
  246   HG22  VAL  36          HG22      VAL  36   7.593   3.149   3.023
  247   HG23  VAL  36          HG23      VAL  36   9.108   4.043   2.904
  248    H    LEU  37           H        LEU  37   6.019   4.026  -1.061
  249    HA   LEU  37           HA       LEU  37   7.638   4.966  -3.235
  250    HB2  LEU  37           HB2      LEU  37   4.815   3.912  -3.305
  251    HB3  LEU  37           HB3      LEU  37   5.861   4.140  -4.697
  252    HG   LEU  37           HG       LEU  37   6.234   2.135  -2.468
  253   HD11  LEU  37          HD11      LEU  37   5.361   1.961  -5.325
  254   HD12  LEU  37          HD12      LEU  37   4.575   1.328  -3.880
  255   HD13  LEU  37          HD13      LEU  37   6.054   0.577  -4.482
  256   HD21  LEU  37          HD21      LEU  37   8.425   2.685  -3.023
  257   HD22  LEU  37          HD22      LEU  37   8.027   2.980  -4.716
  258   HD23  LEU  37          HD23      LEU  37   8.075   1.329  -4.096
  259    H    ASP  38           H        ASP  38   5.196   6.396  -1.308
  260    HA   ASP  38           HA       ASP  38   4.001   8.167  -3.122
  261    HB2  ASP  38           HB2      ASP  38   3.264   7.723  -0.744
  262    HB3  ASP  38           HB3      ASP  38   4.587   8.760  -0.212
  263    H    SER  39           H        SER  39   7.005   8.369  -1.319
  264    HA   SER  39           HA       SER  39   7.536  11.079  -2.201
  265    HB2  SER  39           HB2      SER  39   9.272   9.135  -0.655
  266    HB3  SER  39           HB3      SER  39   9.625  10.842  -0.918
  267    HG   SER  39           HG       SER  39   8.001  11.409   0.421
  268    H    CYS  40           H        CYS  40   7.488   8.405  -3.889
  269    HA   CYS  40           HA       CYS  40  10.077   8.129  -4.995
  270    HB2  CYS  40           HB2      CYS  40   8.370   6.381  -5.165
  271    HB3  CYS  40           HB3      CYS  40   7.399   7.424  -6.204
  272    HG   CYS  40           HG       CYS  40   8.860   5.261  -7.521
  273    H    ASP  41           H        ASP  41  10.949   8.854  -6.886
  274    HA   ASP  41           HA       ASP  41   9.562  11.012  -8.303
  275    HB2  ASP  41           HB2      ASP  41  11.276  11.825  -6.530
  276    HB3  ASP  41           HB3      ASP  41  12.493  11.244  -7.663
  277    H    GLY  42           H        GLY  42   9.657   8.461  -9.198
  278    HA2  GLY  42           HA2      GLY  42   9.964   7.636 -11.383
  279    HA3  GLY  42           HA3      GLY  42  11.312   8.742 -11.587
  280    H    ALA  43           H        ALA  43  12.109   7.592  -8.745
  281    HA   ALA  43           HA       ALA  43  14.105   5.843  -9.689
  282    HB1  ALA  43           HB1      ALA  43  13.064   6.124  -6.871
  283    HB2  ALA  43           HB2      ALA  43  14.315   7.127  -7.609
  284    HB3  ALA  43           HB3      ALA  43  14.601   5.406  -7.349
  285    H    LEU  44           H        LEU  44  11.000   5.215  -8.121
  286    HA   LEU  44           HA       LEU  44  11.271   2.369  -8.849
  287    HB2  LEU  44           HB2      LEU  44   9.320   3.281  -6.764
  288    HB3  LEU  44           HB3      LEU  44  10.095   1.725  -6.950
  289    HG   LEU  44           HG       LEU  44  12.194   3.511  -6.419
  290   HD11  LEU  44          HD11      LEU  44  10.312   5.045  -5.655
  291   HD12  LEU  44          HD12      LEU  44  11.606   4.725  -4.500
  292   HD13  LEU  44          HD13      LEU  44  10.059   3.893  -4.345
  293   HD21  LEU  44          HD21      LEU  44  10.772   1.359  -4.907
  294   HD22  LEU  44          HD22      LEU  44  12.079   2.273  -4.152
  295   HD23  LEU  44          HD23      LEU  44  12.384   1.349  -5.623
  296    H    GLY  45           H        GLY  45   9.397   5.250  -9.046
  297    HA2  GLY  45           HA2      GLY  45   7.706   5.798 -10.516
  298    HA3  GLY  45           HA3      GLY  45   7.725   4.140 -11.099
  299    H    TRP  46           H        TRP  46   6.054   6.422  -9.194
  300    HA   TRP  46           HA       TRP  46   4.730   4.838  -7.333
  301    HB2  TRP  46           HB2      TRP  46   2.761   6.474  -7.688
  302    HB3  TRP  46           HB3      TRP  46   4.307   7.133  -7.130
  303    HD1  TRP  46           HD1      TRP  46   1.992   7.074 -10.184
  304    HE1  TRP  46           HE1      TRP  46   2.676   8.980 -11.771
  305    HE3  TRP  46           HE3      TRP  46   6.265   8.600  -7.830
  306    HZ2  TRP  46           HZ2      TRP  46   4.747  10.883 -11.994
  307    HZ3  TRP  46           HZ3      TRP  46   7.535  10.473  -8.791
  308    HH2  TRP  46           HH2      TRP  46   6.793  11.590 -10.832
  309    H    ARG  47           H        ARG  47   3.994   5.295 -10.762
  310    HA   ARG  47           HA       ARG  47   1.693   3.550 -10.631
  311    HB2  ARG  47           HB2      ARG  47   2.087   3.770 -13.279
  312    HB3  ARG  47           HB3      ARG  47   1.207   4.959 -12.337
  313    HG2  ARG  47           HG2      ARG  47   2.696   6.092 -13.805
  314    HG3  ARG  47           HG3      ARG  47   3.317   6.281 -12.160
  315    HD2  ARG  47           HD2      ARG  47   5.273   5.554 -12.956
  316    HD3  ARG  47           HD3      ARG  47   4.524   3.964 -13.093
  317    HE   ARG  47           HE       ARG  47   4.072   5.687 -15.358
  318   HH11  ARG  47          HH11      ARG  47   4.977   5.048 -17.349
  319   HH12  ARG  47          HH12      ARG  47   6.190   3.813 -17.381
  320   HH21  ARG  47          HH21      ARG  47   6.185   3.323 -13.915
  321   HH22  ARG  47          HH22      ARG  47   6.879   2.828 -15.422
  322    H    GLY  48           H        GLY  48   4.883   2.847 -10.490
  323    HA2  GLY  48           HA2      GLY  48   5.310   0.967 -12.529
  324    HA3  GLY  48           HA3      GLY  48   6.103   0.953 -10.963
  325    H    LEU  49           H        LEU  49   3.925   0.503  -9.296
  326    HA   LEU  49           HA       LEU  49   3.587  -2.308  -9.627
  327    HB2  LEU  49           HB2      LEU  49   2.264  -0.379  -7.716
  328    HB3  LEU  49           HB3      LEU  49   2.162  -2.125  -7.608
  329    HG   LEU  49           HG       LEU  49   4.703  -0.491  -7.332
  330   HD11  LEU  49          HD11      LEU  49   3.979  -0.191  -5.252
  331   HD12  LEU  49          HD12      LEU  49   4.260  -1.915  -5.014
  332   HD13  LEU  49          HD13      LEU  49   2.653  -1.335  -5.451
  333   HD21  LEU  49          HD21      LEU  49   5.725  -2.613  -6.675
  334   HD22  LEU  49          HD22      LEU  49   5.121  -2.678  -8.327
  335   HD23  LEU  49          HD23      LEU  49   4.219  -3.458  -7.027
  336    H    ALA  50           H        ALA  50   1.437   0.493  -9.998
  337    HA   ALA  50           HA       ALA  50  -0.925  -0.950 -10.575
  338    HB1  ALA  50           HB1      ALA  50  -0.952   1.392  -9.899
  339    HB2  ALA  50           HB2      ALA  50  -1.795   1.160 -11.432
  340    HB3  ALA  50           HB3      ALA  50  -0.170   1.842 -11.416
  341    H    GLU  51           H        GLU  51   1.604   0.347 -12.654
  342    HA   GLU  51           HA       GLU  51   0.368  -0.072 -15.123
  343    HB2  GLU  51           HB2      GLU  51   2.345   1.367 -14.820
  344    HB3  GLU  51           HB3      GLU  51   3.322  -0.053 -14.459
  345    HG2  GLU  51           HG2      GLU  51   2.971  -0.897 -16.710
  346    HG3  GLU  51           HG3      GLU  51   1.939   0.483 -17.081
  347    H    ARG  52           H        ARG  52   2.452  -2.167 -13.165
  348    HA   ARG  52           HA       ARG  52   2.699  -4.266 -15.034
  349    HB2  ARG  52           HB2      ARG  52   3.385  -3.805 -12.259
  350    HB3  ARG  52           HB3      ARG  52   2.772  -5.436 -12.488
  351    HG2  ARG  52           HG2      ARG  52   5.120  -5.537 -12.738
  352    HG3  ARG  52           HG3      ARG  52   4.427  -5.698 -14.354
  353    HD2  ARG  52           HD2      ARG  52   4.952  -2.933 -13.624
  354    HD3  ARG  52           HD3      ARG  52   6.406  -3.930 -13.587
  355    HE   ARG  52           HE       ARG  52   5.098  -4.512 -15.960
  356   HH11  ARG  52          HH11      ARG  52   5.691  -3.548 -17.939
  357   HH12  ARG  52          HH12      ARG  52   6.529  -2.031 -17.931
  358   HH21  ARG  52          HH21      ARG  52   6.578  -1.752 -14.442
  359   HH22  ARG  52          HH22      ARG  52   7.030  -1.003 -15.938
  360    H    LEU  53           H        LEU  53   0.328  -3.636 -12.479
  361    HA   LEU  53           HA       LEU  53  -1.084  -6.089 -12.848
  362    HB2  LEU  53           HB2      LEU  53  -1.071  -4.360 -10.846
  363    HB3  LEU  53           HB3      LEU  53  -2.411  -3.650 -11.732
  364    HG   LEU  53           HG       LEU  53  -2.957  -5.302  -9.854
  365   HD11  LEU  53          HD11      LEU  53  -4.100  -5.714 -12.611
  366   HD12  LEU  53          HD12      LEU  53  -4.644  -4.551 -11.399
  367   HD13  LEU  53          HD13      LEU  53  -4.838  -6.279 -11.111
  368   HD21  LEU  53          HD21      LEU  53  -1.186  -6.941 -10.839
  369   HD22  LEU  53          HD22      LEU  53  -2.512  -7.438 -11.889
  370   HD23  LEU  53          HD23      LEU  53  -2.677  -7.569 -10.137
  371    H    SER  54           H        SER  54  -1.518  -2.778 -14.014
  372    HA   SER  54           HA       SER  54  -2.739  -1.862 -15.692
  373    HB2  SER  54           HB2      SER  54  -1.374  -3.765 -16.872
  374    HB3  SER  54           HB3      SER  54  -2.955  -4.526 -17.047
  375    HG   SER  54           HG       SER  54  -3.593  -2.945 -18.366
  376    H    SER  55           H        SER  55  -4.401  -2.007 -13.777
  377    HA   SER  55           HA       SER  55  -6.580  -3.785 -13.995
  378    HB2  SER  55           HB2      SER  55  -7.741  -2.219 -12.474
  379    HB3  SER  55           HB3      SER  55  -6.109  -2.589 -11.924
  380    HG   SER  55           HG       SER  55  -6.810  -0.292 -11.930
  381    H    SER  56           H        SER  56  -6.043  -0.539 -15.329
  382    HA   SER  56           HA       SER  56  -7.937  -1.049 -17.418
  383    HB2  SER  56           HB2      SER  56  -9.473   0.784 -16.936
  384    HB3  SER  56           HB3      SER  56  -9.452  -0.347 -15.583
  385    HG   SER  56           HG       SER  56  -9.067   1.388 -14.459
  386    H    TRP  57           H        TRP  57  -8.008   0.686 -19.011
  387    HA   TRP  57           HA       TRP  57  -5.450   1.737 -19.570
  388    HB2  TRP  57           HB2      TRP  57  -7.045   1.130 -21.331
  389    HB3  TRP  57           HB3      TRP  57  -8.123   2.423 -20.814
  390    HD1  TRP  57           HD1      TRP  57  -7.811   4.696 -21.982
  391    HE1  TRP  57           HE1      TRP  57  -6.045   5.717 -23.552
  392    HE3  TRP  57           HE3      TRP  57  -4.299   0.981 -21.791
  393    HZ2  TRP  57           HZ2      TRP  57  -3.502   5.042 -24.573
  394    HZ3  TRP  57           HZ3      TRP  57  -2.230   1.247 -23.095
  395    HH2  TRP  57           HH2      TRP  57  -1.841   3.235 -24.457
  396    H    LEU  58           H        LEU  58  -8.406   3.254 -18.346
  397    HA   LEU  58           HA       LEU  58  -7.217   5.887 -18.320
  398    HB2  LEU  58           HB2      LEU  58  -9.860   4.896 -17.261
  399    HB3  LEU  58           HB3      LEU  58  -9.365   6.576 -17.294
  400    HG   LEU  58           HG       LEU  58  -9.731   4.836 -19.736
  401   HD11  LEU  58          HD11      LEU  58 -11.618   6.667 -20.011
  402   HD12  LEU  58          HD12      LEU  58 -11.545   6.655 -18.248
  403   HD13  LEU  58          HD13      LEU  58 -11.901   5.169 -19.127
  404   HD21  LEU  58          HD21      LEU  58  -9.682   7.128 -20.854
  405   HD22  LEU  58          HD22      LEU  58  -8.144   6.473 -20.293
  406   HD23  LEU  58          HD23      LEU  58  -8.968   7.715 -19.352
  407    H    ASP  59           H        ASP  59  -6.746   3.329 -16.369
  408    HA   ASP  59           HA       ASP  59  -7.087   4.292 -13.758
  409    HB2  ASP  59           HB2      ASP  59  -6.605   1.927 -14.319
  410    HB3  ASP  59           HB3      ASP  59  -4.961   2.382 -14.758
  411    H    VAL  60           H        VAL  60  -4.415   4.668 -16.035
  412    HA   VAL  60           HA       VAL  60  -2.547   5.772 -14.253
  413    HB   VAL  60           HB       VAL  60  -1.404   6.669 -16.256
  414   HG11  VAL  60          HG11      VAL  60  -0.551   4.609 -16.102
  415   HG12  VAL  60          HG12      VAL  60  -1.629   4.188 -17.433
  416   HG13  VAL  60          HG13      VAL  60  -2.127   3.890 -15.768
  417   HG21  VAL  60          HG21      VAL  60  -2.265   6.405 -18.447
  418   HG22  VAL  60          HG22      VAL  60  -3.561   7.142 -17.502
  419   HG23  VAL  60          HG23      VAL  60  -3.613   5.419 -17.880
  420    H    ASP  61           H        ASP  61  -5.278   7.224 -15.852
  421    HA   ASP  61           HA       ASP  61  -4.484   9.931 -15.714
  422    HB2  ASP  61           HB2      ASP  61  -6.401   9.145 -17.063
  423    HB3  ASP  61           HB3      ASP  61  -7.281   8.771 -15.586
  424    H    HIS  62           H        HIS  62  -6.312   7.893 -13.470
  425    HA   HIS  62           HA       HIS  62  -6.621   9.935 -11.508
  426    HB2  HIS  62           HB2      HIS  62  -8.015   7.744 -11.944
  427    HB3  HIS  62           HB3      HIS  62  -6.851   7.033 -10.827
  428    HD2  HIS  62           HD2      HIS  62  -7.745   7.127  -8.313
  429    HE1  HIS  62           HE1      HIS  62 -10.167  10.565  -8.589
  430    H    ILE  63           H        ILE  63  -4.124   7.662 -12.258
  431    HA   ILE  63           HA       ILE  63  -2.902   7.375  -9.752
  432    HB   ILE  63           HB       ILE  63  -1.720   7.313 -12.528
  433   HG12  ILE  63          HG12      ILE  63  -2.163   5.101 -10.514
  434   HG13  ILE  63          HG13      ILE  63  -3.301   5.504 -11.802
  435   HG21  ILE  63          HG21      ILE  63  -0.275   7.743 -10.173
  436   HG22  ILE  63          HG22      ILE  63   0.358   7.265 -11.749
  437   HG23  ILE  63          HG23      ILE  63  -0.063   6.034 -10.557
  438   HD11  ILE  63          HD11      ILE  63  -2.219   4.017 -13.035
  439   HD12  ILE  63          HD12      ILE  63  -0.887   3.921 -11.887
  440   HD13  ILE  63          HD13      ILE  63  -0.898   5.181 -13.120
  441    H    GLU  64           H        GLU  64  -2.464   9.844 -12.256
  442    HA   GLU  64           HA       GLU  64  -0.444  11.292 -10.897
  443    HB2  GLU  64           HB2      GLU  64  -2.408  12.092 -13.046
  444    HB3  GLU  64           HB3      GLU  64  -1.159  13.169 -12.441
  445    HG2  GLU  64           HG2      GLU  64   0.569  11.698 -13.220
  446    HG3  GLU  64           HG3      GLU  64  -0.619  10.477 -13.675
  447    H    LYS  65           H        LYS  65  -3.943  11.411 -10.843
  448    HA   LYS  65           HA       LYS  65  -4.296  13.875  -9.554
  449    HB2  LYS  65           HB2      LYS  65  -6.013  11.412  -9.740
  450    HB3  LYS  65           HB3      LYS  65  -6.560  12.900  -8.977
  451    HG2  LYS  65           HG2      LYS  65  -6.271  14.111 -11.056
  452    HG3  LYS  65           HG3      LYS  65  -5.628  12.663 -11.834
  453    HD2  LYS  65           HD2      LYS  65  -7.765  11.533 -11.509
  454    HD3  LYS  65           HD3      LYS  65  -8.410  12.957 -10.701
  455    HE2  LYS  65           HE2      LYS  65  -8.109  14.261 -12.744
  456    HE3  LYS  65           HE3      LYS  65  -7.432  12.848 -13.552
  457    HZ1  LYS  65           HZ1      LYS  65 -10.080  13.585 -13.450
  458    HZ2  LYS  65           HZ2      LYS  65  -9.965  12.254 -12.412
  459    HZ3  LYS  65           HZ3      LYS  65  -9.455  12.118 -14.020
  460    H    GLU  66           H        GLU  66  -4.161  10.584  -8.043
  461    HA   GLU  66           HA       GLU  66  -4.414  11.897  -5.452
  462    HB2  GLU  66           HB2      GLU  66  -4.026   8.929  -5.662
  463    HB3  GLU  66           HB3      GLU  66  -4.860   9.870  -4.441
  464    HG2  GLU  66           HG2      GLU  66  -6.567  10.449  -6.213
  465    HG3  GLU  66           HG3      GLU  66  -5.814   9.199  -7.204
  466    H    VAL  67           H        VAL  67  -1.809  11.248  -7.405
  467    HA   VAL  67           HA       VAL  67   0.059  10.129  -5.662
  468    HB   VAL  67           HB       VAL  67   0.377  10.626  -8.143
  469   HG11  VAL  67          HG11      VAL  67  -0.060  12.922  -8.352
  470   HG12  VAL  67          HG12      VAL  67   1.686  12.765  -8.550
  471   HG13  VAL  67          HG13      VAL  67   1.022  13.335  -7.018
  472   HG21  VAL  67          HG21      VAL  67   2.908  11.183  -7.688
  473   HG22  VAL  67          HG22      VAL  67   2.213   9.634  -7.213
  474   HG23  VAL  67          HG23      VAL  67   2.433  10.908  -6.012
  475    H    ASP  68           H        ASP  68  -1.145  13.418  -5.833
  476    HA   ASP  68           HA       ASP  68   0.778  14.357  -3.859
  477    HB2  ASP  68           HB2      ASP  68  -1.482  15.726  -5.326
  478    HB3  ASP  68           HB3      ASP  68  -0.556  16.516  -4.053
  479    H    GLN  69           H        GLN  69  -2.017  12.625  -3.765
  480    HA   GLN  69           HA       GLN  69  -2.956  13.821  -1.248
  481    HB2  GLN  69           HB2      GLN  69  -4.364  11.895  -3.107
  482    HB3  GLN  69           HB3      GLN  69  -5.039  12.561  -1.627
  483    HG2  GLN  69           HG2      GLN  69  -4.250  14.130  -4.075
  484    HG3  GLN  69           HG3      GLN  69  -5.893  13.710  -3.593
  485   HE21  GLN  69          HE21      GLN  69  -6.275  14.352  -1.160
  486   HE22  GLN  69          HE22      GLN  69  -5.851  15.986  -0.791
  487    H    GLY  70           H        GLY  70  -0.646  11.869  -1.695
  488    HA2  GLY  70           HA2      GLY  70   0.129  10.460   0.091
  489    HA3  GLY  70           HA3      GLY  70  -1.532   9.979   0.384
  490    H    LYS  71           H        LYS  71  -0.505  10.056  -2.895
  491    HA   LYS  71           HA       LYS  71   0.554   8.462  -4.242
  492    HB2  LYS  71           HB2      LYS  71   1.523   7.098  -2.572
  493    HB3  LYS  71           HB3      LYS  71  -0.049   6.565  -1.991
  494    HG2  LYS  71           HG2      LYS  71   0.847   4.741  -3.180
  495    HG3  LYS  71           HG3      LYS  71  -0.367   5.456  -4.245
  496    HD2  LYS  71           HD2      LYS  71   1.486   5.034  -5.644
  497    HD3  LYS  71           HD3      LYS  71   1.572   6.760  -5.290
  498    HE2  LYS  71           HE2      LYS  71   3.539   4.797  -4.903
  499    HE3  LYS  71           HE3      LYS  71   3.601   6.501  -4.458
  500    HZ1  LYS  71           HZ1      LYS  71   3.147   4.165  -2.788
  501    HZ2  LYS  71           HZ2      LYS  71   2.188   5.515  -2.433
  502    HZ3  LYS  71           HZ3      LYS  71   3.869   5.651  -2.415
  503    H    SER  72           H        SER  72  -0.301   7.235  -5.875
  504    HA   SER  72           HA       SER  72  -3.130   6.480  -5.711
  505    HB2  SER  72           HB2      SER  72  -2.679   8.762  -6.841
  506    HB3  SER  72           HB3      SER  72  -2.032   7.806  -8.165
  507    HG   SER  72           HG       SER  72  -4.237   8.201  -8.502
  508    H    GLY  73           H        GLY  73  -0.010   6.203  -7.375
  509    HA2  GLY  73           HA2      GLY  73  -0.602   4.298  -9.274
  510    HA3  GLY  73           HA3      GLY  73   0.944   4.393  -8.439
  511    H    THR  74           H        THR  74   0.732   3.444  -6.059
  512    HA   THR  74           HA       THR  74  -0.269   0.767  -6.460
  513    HB   THR  74           HB       THR  74   1.971   1.015  -5.524
  514    HG1  THR  74           HG1      THR  74  -0.072  -0.338  -4.258
  515   HG21  THR  74          HG21      THR  74   0.600   2.298  -3.165
  516   HG22  THR  74          HG22      THR  74   1.705   3.089  -4.290
  517   HG23  THR  74          HG23      THR  74   2.295   1.815  -3.224
  518    H    ARG  75           H        ARG  75  -0.943   3.563  -4.448
  519    HA   ARG  75           HA       ARG  75  -2.592   2.328  -2.541
  520    HB2  ARG  75           HB2      ARG  75  -1.614   4.622  -2.351
  521    HB3  ARG  75           HB3      ARG  75  -2.790   5.174  -3.530
  522    HG2  ARG  75           HG2      ARG  75  -4.610   4.577  -2.058
  523    HG3  ARG  75           HG3      ARG  75  -3.474   3.941  -0.870
  524    HD2  ARG  75           HD2      ARG  75  -2.503   6.179  -0.625
  525    HD3  ARG  75           HD3      ARG  75  -3.659   6.804  -1.802
  526    HE   ARG  75           HE       ARG  75  -5.080   5.533   0.250
  527   HH11  ARG  75          HH11      ARG  75  -6.107   6.754   1.881
  528   HH12  ARG  75          HH12      ARG  75  -5.576   8.372   2.198
  529   HH21  ARG  75          HH21      ARG  75  -3.077   8.328  -0.258
  530   HH22  ARG  75          HH22      ARG  75  -3.849   9.275   0.970
  531    H    GLU  76           H        GLU  76  -3.444   3.975  -5.598
  532    HA   GLU  76           HA       GLU  76  -6.233   3.689  -5.316
  533    HB2  GLU  76           HB2      GLU  76  -5.235   5.241  -6.921
  534    HB3  GLU  76           HB3      GLU  76  -4.572   3.899  -7.846
  535    HG2  GLU  76           HG2      GLU  76  -6.918   3.134  -8.246
  536    HG3  GLU  76           HG3      GLU  76  -7.467   4.607  -7.450
  537    H    LEU  77           H        LEU  77  -3.783   1.607  -6.764
  538    HA   LEU  77           HA       LEU  77  -5.505  -0.292  -7.909
  539    HB2  LEU  77           HB2      LEU  77  -3.118  -0.159  -8.429
  540    HB3  LEU  77           HB3      LEU  77  -2.719  -0.629  -6.788
  541    HG   LEU  77           HG       LEU  77  -3.770  -2.837  -7.191
  542   HD11  LEU  77          HD11      LEU  77  -4.147  -3.426  -9.627
  543   HD12  LEU  77          HD12      LEU  77  -4.179  -1.691  -9.938
  544   HD13  LEU  77          HD13      LEU  77  -5.373  -2.416  -8.861
  545   HD21  LEU  77          HD21      LEU  77  -1.769  -3.577  -7.814
  546   HD22  LEU  77          HD22      LEU  77  -1.305  -1.892  -8.057
  547   HD23  LEU  77          HD23      LEU  77  -1.921  -2.842  -9.409
  548    H    LEU  78           H        LEU  78  -3.958  -0.189  -4.707
  549    HA   LEU  78           HA       LEU  78  -5.142  -2.624  -3.804
  550    HB2  LEU  78           HB2      LEU  78  -3.884  -0.361  -2.239
  551    HB3  LEU  78           HB3      LEU  78  -4.282  -1.938  -1.581
  552    HG   LEU  78           HG       LEU  78  -2.248  -1.392  -3.755
  553   HD11  LEU  78          HD11      LEU  78  -1.825  -2.286  -0.907
  554   HD12  LEU  78          HD12      LEU  78  -1.602  -0.636  -1.485
  555   HD13  LEU  78          HD13      LEU  78  -0.587  -1.933  -2.113
  556   HD21  LEU  78          HD21      LEU  78  -2.489  -3.541  -4.280
  557   HD22  LEU  78          HD22      LEU  78  -3.604  -3.811  -2.941
  558   HD23  LEU  78          HD23      LEU  78  -1.865  -3.936  -2.677
  559    H    TRP  79           H        TRP  79  -5.966   0.785  -3.444
  560    HA   TRP  79           HA       TRP  79  -8.144   0.334  -1.622
  561    HB2  TRP  79           HB2      TRP  79  -6.653   2.437  -1.910
  562    HB3  TRP  79           HB3      TRP  79  -7.750   2.847  -3.221
  563    HD1  TRP  79           HD1      TRP  79 -10.017   3.940  -2.584
  564    HE1  TRP  79           HE1      TRP  79 -11.124   4.623  -0.361
  565    HE3  TRP  79           HE3      TRP  79  -6.811   1.635   0.663
  566    HZ2  TRP  79           HZ2      TRP  79 -10.690   4.240   2.402
  567    HZ3  TRP  79           HZ3      TRP  79  -7.225   1.848   3.079
  568    HH2  TRP  79           HH2      TRP  79  -9.125   3.124   3.930
  569    H    SER  80           H        SER  80  -7.910  -0.172  -4.921
  570    HA   SER  80           HA       SER  80 -10.241   0.940  -5.966
  571    HB2  SER  80           HB2      SER  80 -10.061  -0.739  -7.749
  572    HB3  SER  80           HB3      SER  80  -8.491  -0.032  -7.370
  573    HG   SER  80           HG       SER  80  -7.822  -1.894  -6.544
  574    H    TRP  81           H        TRP  81  -9.854  -2.160  -4.255
  575    HA   TRP  81           HA       TRP  81 -12.662  -2.767  -4.701
  576    HB2  TRP  81           HB2      TRP  81 -10.360  -4.234  -3.463
  577    HB3  TRP  81           HB3      TRP  81 -12.009  -4.737  -3.090
  578    HD1  TRP  81           HD1      TRP  81  -9.364  -4.995  -5.736
  579    HE1  TRP  81           HE1      TRP  81 -10.251  -6.383  -7.714
  580    HE3  TRP  81           HE3      TRP  81 -14.305  -5.200  -4.434
  581    HZ2  TRP  81           HZ2      TRP  81 -12.720  -7.425  -8.605
  582    HZ3  TRP  81           HZ3      TRP  81 -15.862  -6.412  -5.903
  583    HH2  TRP  81           HH2      TRP  81 -15.085  -7.500  -7.945
  584    H    ALA  82           H        ALA  82 -11.140  -3.391  -1.608
  585    HA   ALA  82           HA       ALA  82 -13.166  -1.674  -0.334
  586    HB1  ALA  82           HB1      ALA  82 -13.649  -3.574   0.758
  587    HB2  ALA  82           HB2      ALA  82 -12.175  -3.264   1.677
  588    HB3  ALA  82           HB3      ALA  82 -12.135  -4.341   0.279
  589    H    GLN  83           H        GLN  83 -10.284  -2.988   1.175
  590    HA   GLN  83           HA       GLN  83  -9.286  -0.244   1.561
  591    HB2  GLN  83           HB2      GLN  83  -8.573  -2.724   3.149
  592    HB3  GLN  83           HB3      GLN  83  -8.091  -1.071   3.512
  593    HG2  GLN  83           HG2      GLN  83  -9.817  -1.126   4.931
  594    HG3  GLN  83           HG3      GLN  83 -10.788  -0.829   3.489
  595   HE21  GLN  83          HE21      GLN  83 -11.572  -2.164   5.925
  596   HE22  GLN  83          HE22      GLN  83 -12.043  -3.765   5.483
  597    H    LYS  84           H        LYS  84  -8.090  -3.580   1.233
  598    HA   LYS  84           HA       LYS  84  -6.144  -2.602  -0.724
  599    HB2  LYS  84           HB2      LYS  84  -4.789  -2.850   1.200
  600    HB3  LYS  84           HB3      LYS  84  -5.585  -4.340   1.675
  601    HG2  LYS  84           HG2      LYS  84  -4.508  -5.568  -0.040
  602    HG3  LYS  84           HG3      LYS  84  -3.925  -4.101  -0.817
  603    HD2  LYS  84           HD2      LYS  84  -2.157  -5.269   0.419
  604    HD3  LYS  84           HD3      LYS  84  -2.454  -3.662   1.072
  605    HE2  LYS  84           HE2      LYS  84  -2.171  -5.334   2.835
  606    HE3  LYS  84           HE3      LYS  84  -3.777  -4.608   2.867
  607    HZ1  LYS  84           HZ1      LYS  84  -3.241  -7.264   2.869
  608    HZ2  LYS  84           HZ2      LYS  84  -3.637  -6.983   1.250
  609    HZ3  LYS  84           HZ3      LYS  84  -4.736  -6.572   2.474
  610    H    ASN  85           H        ASN  85  -7.809  -5.397   0.666
  611    HA   ASN  85           HA       ASN  85  -8.491  -7.401  -0.168
  612    HB2  ASN  85           HB2      ASN  85  -9.937  -5.630  -1.361
  613    HB3  ASN  85           HB3      ASN  85  -8.969  -6.003  -2.785
  614   HD21  ASN  85          HD21      ASN  85 -10.419  -7.035  -4.027
  615   HD22  ASN  85          HD22      ASN  85 -11.241  -8.484  -3.579
  616    H    LYS  86           H        LYS  86  -5.691  -6.976  -0.407
  617    HA   LYS  86           HA       LYS  86  -5.129  -8.820  -2.602
  618    HB2  LYS  86           HB2      LYS  86  -4.122  -6.068  -2.338
  619    HB3  LYS  86           HB3      LYS  86  -2.857  -7.265  -2.575
  620    HG2  LYS  86           HG2      LYS  86  -3.269  -6.857  -4.746
  621    HG3  LYS  86           HG3      LYS  86  -4.570  -8.025  -4.505
  622    HD2  LYS  86           HD2      LYS  86  -6.068  -6.083  -3.950
  623    HD3  LYS  86           HD3      LYS  86  -4.761  -5.016  -4.470
  624    HE2  LYS  86           HE2      LYS  86  -4.789  -6.234  -6.672
  625    HE3  LYS  86           HE3      LYS  86  -6.263  -7.034  -6.123
  626    HZ1  LYS  86           HZ1      LYS  86  -6.002  -4.514  -7.307
  627    HZ2  LYS  86           HZ2      LYS  86  -6.560  -4.279  -5.729
  628    HZ3  LYS  86           HZ3      LYS  86  -7.414  -5.285  -6.787
  629    H    THR  87           H        THR  87  -2.839  -9.747  -2.316
  630    HA   THR  87           HA       THR  87  -2.211  -9.886   0.555
  631    HB   THR  87           HB       THR  87  -1.614 -12.240   0.326
  632    HG1  THR  87           HG1      THR  87  -2.545 -13.166  -1.808
  633   HG21  THR  87          HG21      THR  87  -3.805 -13.162   0.239
  634   HG22  THR  87          HG22      THR  87  -4.381 -11.865  -0.811
  635   HG23  THR  87          HG23      THR  87  -3.976 -11.523   0.870
  636    H    ILE  88           H        ILE  88  -0.001 -10.483   1.043
  637    HA   ILE  88           HA       ILE  88   1.866  -8.941  -0.355
  638    HB   ILE  88           HB       ILE  88   1.939 -10.811   1.919
  639   HG12  ILE  88          HG12      ILE  88   1.635  -8.425   2.227
  640   HG13  ILE  88          HG13      ILE  88   3.178  -8.918   2.907
  641   HG21  ILE  88          HG21      ILE  88   4.204 -10.616   0.067
  642   HG22  ILE  88          HG22      ILE  88   3.841 -11.826   1.297
  643   HG23  ILE  88          HG23      ILE  88   4.596 -10.300   1.756
  644   HD11  ILE  88          HD11      ILE  88   2.654  -7.358   0.430
  645   HD12  ILE  88          HD12      ILE  88   4.190  -8.181   0.689
  646   HD13  ILE  88          HD13      ILE  88   3.652  -6.936   1.820
  647    H    GLY  89           H        GLY  89   1.151 -12.415  -0.546
  648    HA2  GLY  89           HA2      GLY  89   3.399 -13.197  -2.044
  649    HA3  GLY  89           HA3      GLY  89   1.847 -14.025  -2.038
  650    H    ASP  90           H        ASP  90   0.255 -11.970  -3.108
  651    HA   ASP  90           HA       ASP  90   0.722 -12.327  -5.886
  652    HB2  ASP  90           HB2      ASP  90  -1.535 -12.026  -4.859
  653    HB3  ASP  90           HB3      ASP  90  -1.135 -10.339  -4.560
  654    H    LEU  91           H        LEU  91   1.178  -9.607  -3.688
  655    HA   LEU  91           HA       LEU  91   2.043  -7.801  -5.739
  656    HB2  LEU  91           HB2      LEU  91   1.181  -7.570  -3.108
  657    HB3  LEU  91           HB3      LEU  91   2.863  -7.072  -3.038
  658    HG   LEU  91           HG       LEU  91   1.740  -5.046  -3.409
  659   HD11  LEU  91          HD11      LEU  91   1.904  -5.496  -6.300
  660   HD12  LEU  91          HD12      LEU  91   3.358  -5.938  -5.405
  661   HD13  LEU  91          HD13      LEU  91   2.709  -4.302  -5.281
  662   HD21  LEU  91          HD21      LEU  91  -0.228  -6.775  -4.705
  663   HD22  LEU  91          HD22      LEU  91   0.005  -5.231  -5.527
  664   HD23  LEU  91          HD23      LEU  91  -0.448  -5.263  -3.822
  665    H    LEU  92           H        LEU  92   3.601 -10.147  -3.732
  666    HA   LEU  92           HA       LEU  92   6.219  -9.168  -3.686
  667    HB2  LEU  92           HB2      LEU  92   5.494 -11.063  -2.340
  668    HB3  LEU  92           HB3      LEU  92   5.235 -12.020  -3.784
  669    HG   LEU  92           HG       LEU  92   7.655 -11.961  -4.248
  670   HD11  LEU  92          HD11      LEU  92   8.584 -10.082  -3.334
  671   HD12  LEU  92          HD12      LEU  92   9.018 -11.270  -2.104
  672   HD13  LEU  92          HD13      LEU  92   7.639 -10.202  -1.849
  673   HD21  LEU  92          HD21      LEU  92   6.671 -13.812  -2.982
  674   HD22  LEU  92          HD22      LEU  92   6.973 -12.941  -1.479
  675   HD23  LEU  92          HD23      LEU  92   8.325 -13.479  -2.473
  676    H    GLN  93           H        GLN  93   4.549 -11.122  -6.114
  677    HA   GLN  93           HA       GLN  93   6.750 -11.616  -7.796
  678    HB2  GLN  93           HB2      GLN  93   3.787 -11.410  -8.364
  679    HB3  GLN  93           HB3      GLN  93   4.966 -11.941  -9.556
  680    HG2  GLN  93           HG2      GLN  93   5.529 -13.859  -8.261
  681    HG3  GLN  93           HG3      GLN  93   4.577 -13.281  -6.893
  682   HE21  GLN  93          HE21      GLN  93   2.420 -13.636  -6.841
  683   HE22  GLN  93          HE22      GLN  93   1.567 -14.551  -8.035
  684    H    VAL  94           H        VAL  94   4.395  -8.984  -7.694
  685    HA   VAL  94           HA       VAL  94   5.353  -7.604  -9.989
  686    HB   VAL  94           HB       VAL  94   3.753  -6.586  -7.631
  687   HG11  VAL  94          HG11      VAL  94   3.281  -4.631  -8.813
  688   HG12  VAL  94          HG12      VAL  94   3.863  -5.299 -10.338
  689   HG13  VAL  94          HG13      VAL  94   5.010  -4.873  -9.067
  690   HG21  VAL  94          HG21      VAL  94   2.103  -7.799  -8.503
  691   HG22  VAL  94          HG22      VAL  94   3.070  -8.215  -9.918
  692   HG23  VAL  94          HG23      VAL  94   2.140  -6.717  -9.896
  693    H    LEU  95           H        LEU  95   5.978  -7.366  -6.519
  694    HA   LEU  95           HA       LEU  95   7.609  -5.092  -6.499
  695    HB2  LEU  95           HB2      LEU  95   7.061  -7.346  -4.704
  696    HB3  LEU  95           HB3      LEU  95   8.654  -6.652  -4.502
  697    HG   LEU  95           HG       LEU  95   7.787  -4.565  -3.829
  698   HD11  LEU  95          HD11      LEU  95   5.994  -3.691  -4.785
  699   HD12  LEU  95          HD12      LEU  95   4.981  -4.841  -3.912
  700   HD13  LEU  95          HD13      LEU  95   5.597  -5.250  -5.514
  701   HD21  LEU  95          HD21      LEU  95   6.262  -5.135  -1.979
  702   HD22  LEU  95          HD22      LEU  95   7.632  -6.241  -2.098
  703   HD23  LEU  95          HD23      LEU  95   6.045  -6.738  -2.680
  704    H    GLN  96           H        GLN  96   8.443  -8.511  -6.934
  705    HA   GLN  96           HA       GLN  96  11.242  -8.168  -7.000
  706    HB2  GLN  96           HB2      GLN  96   9.452 -10.294  -8.178
  707    HB3  GLN  96           HB3      GLN  96  11.206 -10.375  -8.250
  708    HG2  GLN  96           HG2      GLN  96  11.367 -10.482  -5.870
  709    HG3  GLN  96           HG3      GLN  96   9.642 -10.162  -5.691
  710   HE21  GLN  96          HE21      GLN  96  11.242 -12.416  -4.742
  711   HE22  GLN  96          HE22      GLN  96  10.513 -13.830  -5.412
  712    H    GLU  97           H        GLU  97   8.798  -8.105  -9.560
  713    HA   GLU  97           HA       GLU  97  10.577  -7.936 -11.741
  714    HB2  GLU  97           HB2      GLU  97   8.206  -8.511 -12.002
  715    HB3  GLU  97           HB3      GLU  97   7.745  -6.895 -11.479
  716    HG2  GLU  97           HG2      GLU  97   7.554  -7.032 -13.861
  717    HG3  GLU  97           HG3      GLU  97   8.898  -5.966 -13.459
  718    H    MET  98           H        MET  98   8.921  -5.402  -9.868
  719    HA   MET  98           HA       MET  98  10.057  -3.253 -11.343
  720    HB2  MET  98           HB2      MET  98   8.707  -3.350  -8.655
  721    HB3  MET  98           HB3      MET  98   9.272  -1.857  -9.390
  722    HG2  MET  98           HG2      MET  98   7.174  -3.726 -10.467
  723    HG3  MET  98           HG3      MET  98   6.929  -2.108  -9.813
  724    HE1  MET  98           HE1      MET  98   8.178  -0.139 -10.623
  725    HE2  MET  98           HE2      MET  98   8.143   0.296 -12.334
  726    HE3  MET  98           HE3      MET  98   9.578  -0.463 -11.645
  727    H    GLY  99           H        GLY  99  11.000  -4.889  -8.352
  728    HA2  GLY  99           HA2      GLY  99  13.227  -5.045  -7.598
  729    HA3  GLY  99           HA3      GLY  99  13.653  -3.698  -8.640
  730    H    HIS 100           H        HIS 100  11.043  -3.827  -6.227
  731    HA   HIS 100           HA       HIS 100  11.965  -1.348  -5.079
  732    HB2  HIS 100           HB2      HIS 100   9.738  -3.199  -4.201
  733    HB3  HIS 100           HB3      HIS 100  10.046  -1.605  -3.529
  734    HD2  HIS 100           HD2      HIS 100   7.938  -3.195  -6.168
  735    HE1  HIS 100           HE1      HIS 100   8.172   0.863  -7.265
  736    H    ARG 101           H        ARG 101  13.891  -1.612  -4.073
  737    HA   ARG 101           HA       ARG 101  14.661  -3.799  -2.491
  738    HB2  ARG 101           HB2      ARG 101  15.652  -0.959  -2.625
  739    HB3  ARG 101           HB3      ARG 101  16.426  -2.196  -1.642
  740    HG2  ARG 101           HG2      ARG 101  16.926  -3.508  -3.601
  741    HG3  ARG 101           HG3      ARG 101  16.031  -2.382  -4.621
  742    HD2  ARG 101           HD2      ARG 101  18.399  -1.953  -4.823
  743    HD3  ARG 101           HD3      ARG 101  17.621  -0.602  -3.999
  744    HE   ARG 101           HE       ARG 101  18.608  -2.469  -2.117
  745   HH11  ARG 101          HH11      ARG 101  20.480  -1.966  -0.915
  746   HH12  ARG 101          HH12      ARG 101  21.554  -0.733  -1.485
  747   HH21  ARG 101          HH21      ARG 101  19.663  -0.009  -4.341
  748   HH22  ARG 101          HH22      ARG 101  21.089   0.385  -3.439
  749    H    ARG 102           H        ARG 102  13.233  -0.679  -1.555
  750    HA   ARG 102           HA       ARG 102  13.492  -1.066   1.232
  751    HB2  ARG 102           HB2      ARG 102  13.038   1.132   0.123
  752    HB3  ARG 102           HB3      ARG 102  11.387   0.593  -0.157
  753    HG2  ARG 102           HG2      ARG 102  11.116   1.783   1.776
  754    HG3  ARG 102           HG3      ARG 102  11.410   0.166   2.431
  755    HD2  ARG 102           HD2      ARG 102  13.681   2.069   1.973
  756    HD3  ARG 102           HD3      ARG 102  12.688   2.198   3.422
  757    HE   ARG 102           HE       ARG 102  13.476  -0.456   3.201
  758   HH11  ARG 102          HH11      ARG 102  15.244  -1.290   4.384
  759   HH12  ARG 102          HH12      ARG 102  16.459  -0.208   4.977
  760   HH21  ARG 102          HH21      ARG 102  14.947   2.665   3.668
  761   HH22  ARG 102          HH22      ARG 102  16.291   2.046   4.570
  762    H    ALA 103           H        ALA 103  10.996  -1.946  -1.055
  763    HA   ALA 103           HA       ALA 103   8.932  -2.573   0.735
  764    HB1  ALA 103           HB1      ALA 103   8.027  -3.949  -1.113
  765    HB2  ALA 103           HB2      ALA 103   9.533  -3.697  -1.997
  766    HB3  ALA 103           HB3      ALA 103   8.494  -2.322  -1.610
  767    H    ILE 104           H        ILE 104  11.622  -4.605  -0.454
  768    HA   ILE 104           HA       ILE 104  10.590  -6.994   0.692
  769    HB   ILE 104           HB       ILE 104  12.733  -8.022   0.282
  770   HG12  ILE 104          HG12      ILE 104  13.783  -5.293  -0.500
  771   HG13  ILE 104          HG13      ILE 104  14.118  -6.067   1.046
  772   HG21  ILE 104          HG21      ILE 104  12.200  -6.171  -2.027
  773   HG22  ILE 104          HG22      ILE 104  11.125  -7.500  -1.596
  774   HG23  ILE 104          HG23      ILE 104  12.790  -7.834  -2.069
  775   HD11  ILE 104          HD11      ILE 104  14.809  -7.312  -1.599
  776   HD12  ILE 104          HD12      ILE 104  15.351  -7.799   0.006
  777   HD13  ILE 104          HD13      ILE 104  15.911  -6.278  -0.689
  778    H    HIS 105           H        HIS 105  12.433  -4.351   1.997
  779    HA   HIS 105           HA       HIS 105  13.403  -5.728   4.297
  780    HB2  HIS 105           HB2      HIS 105  13.055  -2.813   3.628
  781    HB3  HIS 105           HB3      HIS 105  13.570  -3.327   5.230
  782    HD2  HIS 105           HD2      HIS 105  14.998  -2.784   1.718
  783    HE1  HIS 105           HE1      HIS 105  18.085  -4.478   4.032
  784    H    LEU 106           H        LEU 106  10.509  -3.828   3.604
  785    HA   LEU 106           HA       LEU 106   9.514  -4.108   6.308
  786    HB2  LEU 106           HB2      LEU 106   9.073  -2.351   4.189
  787    HB3  LEU 106           HB3      LEU 106   7.550  -3.192   4.396
  788    HG   LEU 106           HG       LEU 106   7.673  -1.082   5.669
  789   HD11  LEU 106          HD11      LEU 106   6.461  -1.870   7.410
  790   HD12  LEU 106          HD12      LEU 106   7.610  -3.159   7.773
  791   HD13  LEU 106          HD13      LEU 106   6.492  -3.328   6.418
  792   HD21  LEU 106          HD21      LEU 106  10.243  -1.888   6.270
  793   HD22  LEU 106          HD22      LEU 106   9.371  -2.089   7.790
  794   HD23  LEU 106          HD23      LEU 106   9.383  -0.522   6.980
  795    H    ILE 107           H        ILE 107   9.171  -5.849   3.332
  796    HA   ILE 107           HA       ILE 107   6.642  -6.996   3.744
  797    HB   ILE 107           HB       ILE 107   8.049  -7.060   1.613
  798   HG12  ILE 107          HG12      ILE 107   6.822  -9.701   2.383
  799   HG13  ILE 107          HG13      ILE 107   5.863  -8.264   2.041
  800   HG21  ILE 107          HG21      ILE 107   9.155  -9.556   2.895
  801   HG22  ILE 107          HG22      ILE 107  10.062  -8.064   2.639
  802   HG23  ILE 107          HG23      ILE 107   9.467  -8.984   1.256
  803   HD11  ILE 107          HD11      ILE 107   6.260  -8.360  -0.183
  804   HD12  ILE 107          HD12      ILE 107   6.436 -10.075   0.191
  805   HD13  ILE 107          HD13      ILE 107   7.868  -9.058   0.018
  806    H    THR 108           H        THR 108   9.649  -7.598   5.297
  807    HA   THR 108           HA       THR 108   9.227 -10.269   6.111
  808    HB   THR 108           HB       THR 108  11.432  -9.054   6.203
  809    HG1  THR 108           HG1      THR 108  10.376 -10.570   8.335
  810   HG21  THR 108          HG21      THR 108  11.218  -7.034   7.252
  811   HG22  THR 108          HG22      THR 108  11.698  -8.014   8.639
  812   HG23  THR 108          HG23      THR 108   9.997  -7.624   8.380
  813    H    ASN 109           H        ASN 109   7.730  -7.340   7.111
  814    HA   ASN 109           HA       ASN 109   7.078  -8.240   9.773
  815    HB2  ASN 109           HB2      ASN 109   6.109  -5.925   8.099
  816    HB3  ASN 109           HB3      ASN 109   5.461  -6.271   9.701
  817   HD21  ASN 109          HD21      ASN 109   7.129  -6.479  11.445
  818   HD22  ASN 109          HD22      ASN 109   8.456  -5.370  11.404
  819    H    TYR 110           H        TYR 110   5.936  -9.043   6.729
  820    HA   TYR 110           HA       TYR 110   3.170  -9.422   7.329
  821    HB2  TYR 110           HB2      TYR 110   3.809  -9.189   5.023
  822    HB3  TYR 110           HB3      TYR 110   4.946 -10.527   5.145
  823    HD1  TYR 110           HD1      TYR 110   1.294  -9.749   5.348
  824    HD2  TYR 110           HD2      TYR 110   4.284 -12.682   4.570
  825    HE1  TYR 110           HE1      TYR 110  -0.441 -11.313   4.581
  826    HE2  TYR 110           HE2      TYR 110   2.555 -14.248   3.800
  827    HH   TYR 110           HH       TYR 110   0.263 -14.653   3.893
  828    H    GLY 111           H        GLY 111   2.105 -11.204   8.078
  829    HA2  GLY 111           HA2      GLY 111   2.254 -13.714   8.276
  830    HA3  GLY 111           HA3      GLY 111   3.816 -13.418   9.024
  831    H    ALA 112           H        ALA 112   2.146 -10.913  10.102
  832    HA   ALA 112           HA       ALA 112   1.804 -11.880  12.718
  833    HB1  ALA 112           HB1      ALA 112   2.124  -9.484  12.053
  834    HB2  ALA 112           HB2      ALA 112   0.844  -9.758  13.236
  835    HB3  ALA 112           HB3      ALA 112   0.434  -9.464  11.547
  836    H    VAL 113           H        VAL 113  -0.463 -11.470  10.056
  837    HA   VAL 113           HA       VAL 113  -2.427 -13.067  11.547
  838    HB   VAL 113           HB       VAL 113  -4.255 -11.787  10.454
  839   HG11  VAL 113          HG11      VAL 113  -3.964 -11.114  12.644
  840   HG12  VAL 113          HG12      VAL 113  -3.769  -9.592  11.774
  841   HG13  VAL 113          HG13      VAL 113  -2.350 -10.471  12.343
  842   HG21  VAL 113          HG21      VAL 113  -3.931  -9.906   9.157
  843   HG22  VAL 113          HG22      VAL 113  -2.581 -10.921   8.643
  844   HG23  VAL 113          HG23      VAL 113  -2.313  -9.612   9.797
  845    H    LEU 114           H        LEU 114  -3.975 -14.203  10.131
  846    HA   LEU 114           HA       LEU 114  -2.583 -15.288   7.826
  847    HB2  LEU 114           HB2      LEU 114  -3.622 -16.817   9.433
  848    HB3  LEU 114           HB3      LEU 114  -5.186 -16.086   9.134
  849    HG   LEU 114           HG       LEU 114  -5.097 -16.895   6.794
  850   HD11  LEU 114          HD11      LEU 114  -2.379 -17.607   7.608
  851   HD12  LEU 114          HD12      LEU 114  -3.051 -17.325   6.000
  852   HD13  LEU 114          HD13      LEU 114  -3.243 -18.899   6.774
  853   HD21  LEU 114          HD21      LEU 114  -6.246 -18.206   8.489
  854   HD22  LEU 114          HD22      LEU 114  -4.738 -19.020   8.905
  855   HD23  LEU 114          HD23      LEU 114  -5.460 -19.262   7.316
  856    H    SER 115           H        SER 115  -2.989 -14.733   5.791
  857    HA   SER 115           HA       SER 115  -4.876 -12.711   5.142
  858    HB2  SER 115           HB2      SER 115  -3.189 -14.520   3.398
  859    HB3  SER 115           HB3      SER 115  -4.160 -13.186   2.779
  860    HG   SER 115           HG       SER 115  -1.706 -13.107   3.823
  861    HA   PRO 116           HA       PRO 116  -8.452 -15.174   4.282
  862    HB2  PRO 116           HB2      PRO 116  -9.742 -13.578   2.509
  863    HB3  PRO 116           HB3      PRO 116  -9.630 -13.194   4.232
  864    HG2  PRO 116           HG2      PRO 116  -7.986 -12.154   1.951
  865    HG3  PRO 116           HG3      PRO 116  -8.706 -11.263   3.306
  866    HD2  PRO 116           HD2      PRO 116  -6.097 -11.973   3.264
  867    HD3  PRO 116           HD3      PRO 116  -7.033 -11.886   4.768
  868    H    SER 117           H        SER 117  -9.199 -16.674   2.820
  869    HA   SER 117           HA       SER 117  -7.521 -17.136   0.498
  870    HB2  SER 117           HB2      SER 117  -8.656 -19.304   0.367
  871    HB3  SER 117           HB3      SER 117  -8.078 -19.008   2.006
  872    HG   SER 117           HG       SER 117 -10.308 -19.810   1.770
  873    H    GLU 118           H        GLU 118 -10.406 -15.550   1.136
  874    HA   GLU 118           HA       GLU 118 -11.157 -15.677  -1.703
  875    HB2  GLU 118           HB2      GLU 118 -13.064 -15.585   0.643
  876    HB3  GLU 118           HB3      GLU 118 -13.531 -15.491  -1.047
  877    HG2  GLU 118           HG2      GLU 118 -12.108 -17.843   0.175
  878    HG3  GLU 118           HG3      GLU 118 -13.858 -17.726   0.003
  879    H    LYS 119           H        LYS 119 -12.003 -13.781  -2.596
  880    HA   LYS 119           HA       LYS 119 -11.028 -11.357  -1.404
  881    HB2  LYS 119           HB2      LYS 119 -12.609 -11.851  -3.934
  882    HB3  LYS 119           HB3      LYS 119 -11.959 -10.290  -3.460
  883    HG2  LYS 119           HG2      LYS 119  -9.686 -11.265  -3.509
  884    HG3  LYS 119           HG3      LYS 119 -10.383 -12.770  -4.109
  885    HD2  LYS 119           HD2      LYS 119 -10.711 -10.108  -5.487
  886    HD3  LYS 119           HD3      LYS 119  -9.430 -11.258  -5.874
  887    HE2  LYS 119           HE2      LYS 119 -11.155 -12.951  -6.389
  888    HE3  LYS 119           HE3      LYS 119 -12.402 -11.744  -6.077
  889    HZ1  LYS 119           HZ1      LYS 119 -11.655 -10.457  -7.913
  890    HZ2  LYS 119           HZ2      LYS 119 -11.830 -12.046  -8.461
  891    HZ3  LYS 119           HZ3      LYS 119 -10.289 -11.431  -8.139
  892    H    SER 120           H        SER 120 -12.307  -9.483  -0.921
  893    HA   SER 120           HA       SER 120 -14.640 -10.058   0.573
  894    HB2  SER 120           HB2      SER 120 -14.801  -7.627   0.893
  895    HB3  SER 120           HB3      SER 120 -13.144  -8.186   1.125
  896    HG   SER 120           HG       SER 120 -13.518  -6.240  -0.244
  897    H    TYR 121           H        TYR 121 -14.136  -9.002  -2.709
  898    HA   TYR 121           HA       TYR 121 -15.504  -8.628  -4.476
  899    HB2  TYR 121           HB2      TYR 121 -17.288 -10.403  -2.820
  900    HB3  TYR 121           HB3      TYR 121 -17.794  -9.778  -4.386
  901    HD1  TYR 121           HD1      TYR 121 -15.914 -12.312  -2.674
  902    HD2  TYR 121           HD2      TYR 121 -16.380 -10.348  -6.418
  903    HE1  TYR 121           HE1      TYR 121 -14.764 -14.176  -3.790
  904    HE2  TYR 121           HE2      TYR 121 -15.230 -12.204  -7.543
  905    HH   TYR 121           HH       TYR 121 -13.342 -14.154  -6.412
  906    H    GLN 122           H        GLN 122 -15.448  -6.707  -2.311
  907    HA   GLN 122           HA       GLN 122 -18.020  -5.378  -2.837
  908    HB2  GLN 122           HB2      GLN 122 -16.477  -5.475  -0.238
  909    HB3  GLN 122           HB3      GLN 122 -17.777  -4.336  -0.549
  910    HG2  GLN 122           HG2      GLN 122 -19.374  -6.102  -0.738
  911    HG3  GLN 122           HG3      GLN 122 -18.102  -7.322  -0.680
  912   HE21  GLN 122          HE21      GLN 122 -20.430  -6.980   1.041
  913   HE22  GLN 122          HE22      GLN 122 -19.818  -6.813   2.646
  914    H    GLU 123           H        GLU 123 -17.921  -3.107  -3.075
  915    HA   GLU 123           HA       GLU 123 -15.192  -2.052  -3.418
  916    HB2  GLU 123           HB2      GLU 123 -17.676  -1.525  -5.054
  917    HB3  GLU 123           HB3      GLU 123 -16.231  -0.532  -5.160
  918    HG2  GLU 123           HG2      GLU 123 -14.939  -2.384  -5.960
  919    HG3  GLU 123           HG3      GLU 123 -16.277  -3.496  -5.676
  920    H    GLY 124           H        GLY 124 -14.686  -0.207  -2.404
  921    HA2  GLY 124           HA2      GLY 124 -15.228   1.993  -1.599
  922    HA3  GLY 124           HA3      GLY 124 -16.877   1.448  -1.331
  Start of MODEL   11
    1    H1   SER   1           HT1      SER   1   8.651   9.420 -20.168
    2    H2   SER   1           HT2      SER   1  10.283   9.323 -19.732
    3    H3   SER   1           HT3      SER   1   9.616   8.161 -20.764
    4    HA   SER   1           HA       SER   1  10.920   9.659 -22.061
    5    HB2  SER   1           HB2      SER   1   8.424  10.806 -22.934
    6    HB3  SER   1           HB3      SER   1   9.380   9.529 -23.688
    7    HG   SER   1           HG       SER   1   8.165   8.546 -21.527
    8    H    GLU   2           H        GLU   2   9.570  11.032 -19.412
    9    HA   GLU   2           HA       GLU   2  10.684  13.634 -20.058
   10    HB2  GLU   2           HB2      GLU   2   8.680  14.862 -19.325
   11    HB3  GLU   2           HB3      GLU   2   8.359  13.893 -20.755
   12    HG2  GLU   2           HG2      GLU   2   7.312  12.178 -19.335
   13    HG3  GLU   2           HG3      GLU   2   7.591  13.200 -17.927
   14    H    PHE   3           H        PHE   3  10.954  14.996 -18.146
   15    HA   PHE   3           HA       PHE   3  10.895  13.473 -15.630
   16    HB2  PHE   3           HB2      PHE   3  13.146  15.248 -16.608
   17    HB3  PHE   3           HB3      PHE   3  13.056  14.523 -15.008
   18    HD1  PHE   3           HD1      PHE   3  13.937  14.028 -18.468
   19    HD2  PHE   3           HD2      PHE   3  13.170  12.041 -14.781
   20    HE1  PHE   3           HE1      PHE   3  15.070  12.016 -19.320
   21    HE2  PHE   3           HE2      PHE   3  14.304  10.027 -15.627
   22    HZ   PHE   3           HZ       PHE   3  15.256  10.014 -17.899
   23    H    GLY   4           H        GLY   4  10.560  14.679 -13.741
   24    HA2  GLY   4           HA2      GLY   4  10.480  16.962 -12.744
   25    HA3  GLY   4           HA3      GLY   4   9.638  17.447 -14.209
   26    H    SER   5           H        SER   5   9.312  16.257 -11.056
   27    HA   SER   5           HA       SER   5   6.446  16.341 -11.248
   28    HB2  SER   5           HB2      SER   5   6.066  14.064 -10.387
   29    HB3  SER   5           HB3      SER   5   6.867  14.030 -11.959
   30    HG   SER   5           HG       SER   5   8.293  13.886  -9.508
   31    H    MET   6           H        MET   6   5.435  15.926  -9.050
   32    HA   MET   6           HA       MET   6   7.280  16.714  -6.896
   33    HB2  MET   6           HB2      MET   6   4.477  17.753  -7.377
   34    HB3  MET   6           HB3      MET   6   5.448  18.105  -5.954
   35    HG2  MET   6           HG2      MET   6   7.089  19.248  -7.326
   36    HG3  MET   6           HG3      MET   6   6.175  18.848  -8.780
   37    HE1  MET   6           HE1      MET   6   5.583  22.690  -8.537
   38    HE2  MET   6           HE2      MET   6   5.986  21.352  -9.611
   39    HE3  MET   6           HE3      MET   6   7.059  21.760  -8.272
   40    H    ALA   7           H        ALA   7   6.715  15.996  -4.780
   41    HA   ALA   7           HA       ALA   7   4.597  13.971  -4.636
   42    HB1  ALA   7           HB1      ALA   7   6.900  12.960  -5.089
   43    HB2  ALA   7           HB2      ALA   7   5.983  12.310  -3.730
   44    HB3  ALA   7           HB3      ALA   7   7.301  13.446  -3.442
   45    H    GLY   8           H        GLY   8   3.792  13.577  -2.529
   46    HA2  GLY   8           HA2      GLY   8   4.001  15.887  -0.793
   47    HA3  GLY   8           HA3      GLY   8   2.892  14.538  -0.604
   48    H    ASN   9           H        ASN   9   4.099  15.557   1.598
   49    HA   ASN   9           HA       ASN   9   6.363  13.808   2.218
   50    HB2  ASN   9           HB2      ASN   9   6.475  16.259   2.764
   51    HB3  ASN   9           HB3      ASN   9   5.174  16.004   3.925
   52   HD21  ASN   9          HD21      ASN   9   6.310  16.488   5.742
   53   HD22  ASN   9          HD22      ASN   9   7.633  15.544   6.323
   54    H    CYS  10           H        CYS  10   5.783  11.842   2.907
   55    HA   CYS  10           HA       CYS  10   3.591  11.661   4.869
   56    HB2  CYS  10           HB2      CYS  10   2.960  10.657   2.698
   57    HB3  CYS  10           HB3      CYS  10   4.361   9.594   2.794
   58    HG   CYS  10           HG       CYS  10   1.578   8.607   3.511
   59    H    GLY  11           H        GLY  11   4.104  10.766   6.779
   60    HA2  GLY  11           HA2      GLY  11   6.809  10.094   7.361
   61    HA3  GLY  11           HA3      GLY  11   5.448   9.948   8.460
   62    H    ALA  12           H        ALA  12   7.750   8.158   7.889
   63    HA   ALA  12           HA       ALA  12   6.642   5.836   6.599
   64    HB1  ALA  12           HB1      ALA  12   8.735   4.865   6.814
   65    HB2  ALA  12           HB2      ALA  12   9.121   5.781   8.271
   66    HB3  ALA  12           HB3      ALA  12   9.120   6.582   6.701
   67    H    ARG  13           H        ARG  13   6.208   3.832   7.582
   68    HA   ARG  13           HA       ARG  13   4.956   4.042  10.154
   69    HB2  ARG  13           HB2      ARG  13   5.090   2.028   7.986
   70    HB3  ARG  13           HB3      ARG  13   4.826   1.398   9.607
   71    HG2  ARG  13           HG2      ARG  13   2.722   1.770   8.439
   72    HG3  ARG  13           HG3      ARG  13   2.859   2.814   9.855
   73    HD2  ARG  13           HD2      ARG  13   3.378   4.706   8.500
   74    HD3  ARG  13           HD3      ARG  13   3.552   3.702   7.061
   75    HE   ARG  13           HE       ARG  13   0.983   3.285   7.893
   76   HH11  ARG  13          HH11      ARG  13  -0.806   4.445   7.090
   77   HH12  ARG  13          HH12      ARG  13  -0.575   6.042   6.457
   78   HH21  ARG  13          HH21      ARG  13   2.877   6.086   7.050
   79   HH22  ARG  13          HH22      ARG  13   1.525   6.977   6.433
   80    H    GLY  14           H        GLY  14   5.470   2.883  12.038
   81    HA2  GLY  14           HA2      GLY  14   8.323   2.460  12.384
   82    HA3  GLY  14           HA3      GLY  14   7.112   2.496  13.656
   83    H    ALA  15           H        ALA  15   8.650   0.632  14.236
   84    HA   ALA  15           HA       ALA  15   8.566  -1.819  12.870
   85    HB1  ALA  15           HB1      ALA  15   8.998  -1.317  15.813
   86    HB2  ALA  15           HB2      ALA  15  10.244  -1.314  14.563
   87    HB3  ALA  15           HB3      ALA  15   9.387  -2.806  14.952
   88    H    LEU  16           H        LEU  16   6.484  -0.505  15.410
   89    HA   LEU  16           HA       LEU  16   4.951  -2.904  15.700
   90    HB2  LEU  16           HB2      LEU  16   3.311  -1.205  16.819
   91    HB3  LEU  16           HB3      LEU  16   4.813  -1.633  17.612
   92    HG   LEU  16           HG       LEU  16   5.194   0.670  15.909
   93   HD11  LEU  16          HD11      LEU  16   2.877   1.162  16.242
   94   HD12  LEU  16          HD12      LEU  16   3.825   2.232  17.273
   95   HD13  LEU  16          HD13      LEU  16   3.005   0.834  17.971
   96   HD21  LEU  16          HD21      LEU  16   5.329   0.483  18.910
   97   HD22  LEU  16          HD22      LEU  16   6.216   1.575  17.846
   98   HD23  LEU  16          HD23      LEU  16   6.588  -0.150  17.849
   99    H    SER  17           H        SER  17   3.444  -3.634  14.343
  100    HA   SER  17           HA       SER  17   2.561  -1.973  12.151
  101    HB2  SER  17           HB2      SER  17   1.264  -4.176  11.637
  102    HB3  SER  17           HB3      SER  17   3.023  -4.156  11.485
  103    HG   SER  17           HG       SER  17   1.530  -5.715  13.026
  104    H    ALA  18           H        ALA  18   1.024  -0.525  12.563
  105    HA   ALA  18           HA       ALA  18  -1.160  -1.130  14.395
  106    HB1  ALA  18           HB1      ALA  18  -0.018   1.068  14.486
  107    HB2  ALA  18           HB2      ALA  18  -1.753   1.200  14.197
  108    HB3  ALA  18           HB3      ALA  18  -0.620   1.413  12.862
  109    H    HIS  19           H        HIS  19  -0.495  -1.551  11.195
  110    HA   HIS  19           HA       HIS  19  -3.261  -1.201  10.302
  111    HB2  HIS  19           HB2      HIS  19  -0.695  -1.538   8.748
  112    HB3  HIS  19           HB3      HIS  19  -2.290  -1.499   8.005
  113    HD2  HIS  19           HD2      HIS  19  -3.337   0.985   7.601
  114    HE1  HIS  19           HE1      HIS  19  -0.284   3.196   9.485
  115    H    THR  20           H        THR  20  -2.136  -3.508  11.939
  116    HA   THR  20           HA       THR  20  -2.144  -5.751  10.137
  117    HB   THR  20           HB       THR  20  -2.372  -5.809  13.150
  118    HG1  THR  20           HG1      THR  20  -0.424  -4.964  13.029
  119   HG21  THR  20          HG21      THR  20  -1.985  -8.040  13.051
  120   HG22  THR  20          HG22      THR  20  -0.923  -7.901  11.651
  121   HG23  THR  20          HG23      THR  20  -2.674  -7.877  11.436
  122    H    LEU  21           H        LEU  21  -3.943  -6.473   9.220
  123    HA   LEU  21           HA       LEU  21  -6.189  -7.278  10.829
  124    HB2  LEU  21           HB2      LEU  21  -6.416  -5.037   8.860
  125    HB3  LEU  21           HB3      LEU  21  -7.767  -6.136   9.073
  126    HG   LEU  21           HG       LEU  21  -6.508  -4.598  11.346
  127   HD11  LEU  21          HD11      LEU  21  -9.118  -3.886  10.061
  128   HD12  LEU  21          HD12      LEU  21  -7.600  -3.217   9.463
  129   HD13  LEU  21          HD13      LEU  21  -8.099  -2.922  11.128
  130   HD21  LEU  21          HD21      LEU  21  -8.933  -5.100  12.213
  131   HD22  LEU  21          HD22      LEU  21  -7.657  -6.311  12.348
  132   HD23  LEU  21          HD23      LEU  21  -8.846  -6.422  11.050
  133    H    LEU  22           H        LEU  22  -7.826  -8.476   9.450
  134    HA   LEU  22           HA       LEU  22  -6.493 -10.474   7.994
  135    HB2  LEU  22           HB2      LEU  22  -8.554 -10.890   9.201
  136    HB3  LEU  22           HB3      LEU  22  -9.431  -9.812   8.133
  137    HG   LEU  22           HG       LEU  22  -8.986 -11.358   6.247
  138   HD11  LEU  22          HD11      LEU  22  -7.052 -12.523   6.748
  139   HD12  LEU  22          HD12      LEU  22  -8.307 -13.729   7.038
  140   HD13  LEU  22          HD13      LEU  22  -7.571 -12.880   8.398
  141   HD21  LEU  22          HD21      LEU  22 -10.430 -12.338   8.688
  142   HD22  LEU  22          HD22      LEU  22 -10.437 -13.247   7.177
  143   HD23  LEU  22          HD23      LEU  22 -11.097 -11.612   7.224
  144    H    PHE  23           H        PHE  23  -8.639  -7.870   6.768
  145    HA   PHE  23           HA       PHE  23  -8.138  -8.684   4.035
  146    HB2  PHE  23           HB2      PHE  23  -9.719  -6.406   5.221
  147    HB3  PHE  23           HB3      PHE  23  -9.524  -6.631   3.488
  148    HD1  PHE  23           HD1      PHE  23 -11.064  -7.950   6.538
  149    HD2  PHE  23           HD2      PHE  23 -10.644  -8.413   2.328
  150    HE1  PHE  23           HE1      PHE  23 -12.982  -9.491   6.521
  151    HE2  PHE  23           HE2      PHE  23 -12.562  -9.955   2.303
  152    HZ   PHE  23           HZ       PHE  23 -13.732 -10.496   4.401
  153    H    ASP  24           H        ASP  24  -7.097  -6.142   6.189
  154    HA   ASP  24           HA       ASP  24  -5.307  -5.157   4.085
  155    HB2  ASP  24           HB2      ASP  24  -5.157  -3.062   5.614
  156    HB3  ASP  24           HB3      ASP  24  -6.547  -3.264   4.558
  157    H    LEU  25           H        LEU  25  -4.019  -7.017   4.742
  158    HA   LEU  25           HA       LEU  25  -2.811  -7.616   7.076
  159    HB2  LEU  25           HB2      LEU  25  -1.449  -7.429   4.390
  160    HB3  LEU  25           HB3      LEU  25  -0.841  -8.331   5.767
  161    HG   LEU  25           HG       LEU  25  -3.447  -8.900   4.357
  162   HD11  LEU  25          HD11      LEU  25  -2.184 -10.984   3.645
  163   HD12  LEU  25          HD12      LEU  25  -0.718 -10.107   4.079
  164   HD13  LEU  25          HD13      LEU  25  -1.781  -9.477   2.823
  165   HD21  LEU  25          HD21      LEU  25  -3.794  -9.776   6.441
  166   HD22  LEU  25          HD22      LEU  25  -2.078 -10.064   6.727
  167   HD23  LEU  25          HD23      LEU  25  -2.985 -11.134   5.657
  168    HA   PRO  26           HA       PRO  26  -0.254  -4.601   9.050
  169    HB2  PRO  26           HB2      PRO  26   2.240  -5.948   8.511
  170    HB3  PRO  26           HB3      PRO  26   1.338  -5.858  10.024
  171    HG2  PRO  26           HG2      PRO  26   1.385  -7.988   7.992
  172    HG3  PRO  26           HG3      PRO  26   0.940  -8.075   9.703
  173    HD2  PRO  26           HD2      PRO  26  -0.895  -8.279   7.756
  174    HD3  PRO  26           HD3      PRO  26  -1.255  -7.460   9.290
  175    HA   PRO  27           HA       PRO  27   1.486  -1.534   6.456
  176    HB2  PRO  27           HB2      PRO  27   3.968  -1.709   8.099
  177    HB3  PRO  27           HB3      PRO  27   3.029  -0.288   7.610
  178    HG2  PRO  27           HG2      PRO  27   2.810  -1.261  10.058
  179    HG3  PRO  27           HG3      PRO  27   1.385  -0.664   9.189
  180    HD2  PRO  27           HD2      PRO  27   2.218  -3.471   9.758
  181    HD3  PRO  27           HD3      PRO  27   0.591  -2.777   9.637
  182    H    ALA  28           H        ALA  28   3.068  -4.549   6.689
  183    HA   ALA  28           HA       ALA  28   5.393  -4.177   5.220
  184    HB1  ALA  28           HB1      ALA  28   3.644  -6.438   5.878
  185    HB2  ALA  28           HB2      ALA  28   5.404  -6.316   5.910
  186    HB3  ALA  28           HB3      ALA  28   4.569  -6.639   4.390
  187    H    LEU  29           H        LEU  29   2.031  -4.497   4.117
  188    HA   LEU  29           HA       LEU  29   3.022  -4.132   1.372
  189    HB2  LEU  29           HB2      LEU  29   1.330  -6.031   2.230
  190    HB3  LEU  29           HB3      LEU  29   0.171  -4.785   1.799
  191    HG   LEU  29           HG       LEU  29   1.063  -4.703  -0.468
  192   HD11  LEU  29          HD11      LEU  29   2.635  -7.020  -0.610
  193   HD12  LEU  29          HD12      LEU  29   3.249  -6.097   0.759
  194   HD13  LEU  29          HD13      LEU  29   3.154  -5.351  -0.834
  195   HD21  LEU  29          HD21      LEU  29  -0.508  -6.231  -0.825
  196   HD22  LEU  29          HD22      LEU  29  -0.206  -6.995   0.735
  197   HD23  LEU  29          HD23      LEU  29   0.744  -7.463  -0.674
  198    H    LEU  30           H        LEU  30  -0.161  -3.299   2.759
  199    HA   LEU  30           HA       LEU  30  -0.460  -1.021   1.149
  200    HB2  LEU  30           HB2      LEU  30  -2.354  -2.220   2.122
  201    HB3  LEU  30           HB3      LEU  30  -1.853  -1.737   3.730
  202    HG   LEU  30           HG       LEU  30  -2.277   0.628   3.119
  203   HD11  LEU  30          HD11      LEU  30  -2.011   0.702   0.793
  204   HD12  LEU  30          HD12      LEU  30  -3.730   0.971   1.072
  205   HD13  LEU  30          HD13      LEU  30  -3.162  -0.609   0.535
  206   HD21  LEU  30          HD21      LEU  30  -4.851  -0.612   2.470
  207   HD22  LEU  30          HD22      LEU  30  -4.405   0.449   3.806
  208   HD23  LEU  30          HD23      LEU  30  -4.054  -1.277   3.896
  209    H    GLY  31           H        GLY  31   0.479  -1.219   4.599
  210    HA2  GLY  31           HA2      GLY  31   0.501   1.548   5.075
  211    HA3  GLY  31           HA3      GLY  31   1.413   0.360   5.988
  212    H    GLU  32           H        GLU  32   3.261  -0.551   4.248
  213    HA   GLU  32           HA       GLU  32   5.111   1.600   4.163
  214    HB2  GLU  32           HB2      GLU  32   5.668  -0.780   4.630
  215    HB3  GLU  32           HB3      GLU  32   5.389  -1.132   2.927
  216    HG2  GLU  32           HG2      GLU  32   7.320   1.021   3.599
  217    HG3  GLU  32           HG3      GLU  32   7.804  -0.649   3.873
  218    H    LEU  33           H        LEU  33   3.352  -0.142   1.596
  219    HA   LEU  33           HA       LEU  33   4.717   1.191  -0.497
  220    HB2  LEU  33           HB2      LEU  33   2.071  -0.256  -0.515
  221    HB3  LEU  33           HB3      LEU  33   2.859   0.382  -1.951
  222    HG   LEU  33           HG       LEU  33   4.017  -1.729  -0.131
  223   HD11  LEU  33          HD11      LEU  33   3.585  -3.267  -1.979
  224   HD12  LEU  33          HD12      LEU  33   2.786  -1.973  -2.870
  225   HD13  LEU  33          HD13      LEU  33   2.092  -2.561  -1.360
  226   HD21  LEU  33          HD21      LEU  33   5.105  -0.156  -2.363
  227   HD22  LEU  33          HD22      LEU  33   5.391  -1.894  -2.450
  228   HD23  LEU  33          HD23      LEU  33   5.931  -0.980  -1.040
  229    H    CYS  34           H        CYS  34   1.683   1.969   1.203
  230    HA   CYS  34           HA       CYS  34   1.066   4.104  -0.602
  231    HB2  CYS  34           HB2      CYS  34  -0.733   4.681   0.846
  232    HB3  CYS  34           HB3      CYS  34  -0.637   2.922   0.831
  233    HG   CYS  34           HG       CYS  34   0.722   2.817   3.323
  234    H    ALA  35           H        ALA  35   2.929   3.853   2.354
  235    HA   ALA  35           HA       ALA  35   3.074   6.726   2.698
  236    HB1  ALA  35           HB1      ALA  35   4.925   5.025   4.224
  237    HB2  ALA  35           HB2      ALA  35   3.207   4.698   4.460
  238    HB3  ALA  35           HB3      ALA  35   3.849   6.313   4.765
  239    H    VAL  36           H        VAL  36   5.508   4.174   2.116
  240    HA   VAL  36           HA       VAL  36   7.641   5.975   1.732
  241    HB   VAL  36           HB       VAL  36   7.337   3.074   0.951
  242   HG11  VAL  36          HG11      VAL  36   9.407   2.997   0.049
  243   HG12  VAL  36          HG12      VAL  36  10.040   4.249   1.119
  244   HG13  VAL  36          HG13      VAL  36   9.093   4.697  -0.299
  245   HG21  VAL  36          HG21      VAL  36   7.355   3.568   3.351
  246   HG22  VAL  36          HG22      VAL  36   8.880   4.432   3.160
  247   HG23  VAL  36          HG23      VAL  36   8.808   2.697   2.858
  248    H    LEU  37           H        LEU  37   5.562   4.318  -0.674
  249    HA   LEU  37           HA       LEU  37   7.005   5.456  -2.860
  250    HB2  LEU  37           HB2      LEU  37   4.268   4.214  -2.857
  251    HB3  LEU  37           HB3      LEU  37   5.171   4.663  -4.290
  252    HG   LEU  37           HG       LEU  37   5.934   2.533  -2.291
  253   HD11  LEU  37          HD11      LEU  37   4.338   1.507  -3.532
  254   HD12  LEU  37          HD12      LEU  37   5.734   1.236  -4.575
  255   HD13  LEU  37          HD13      LEU  37   4.604   2.539  -4.938
  256   HD21  LEU  37          HD21      LEU  37   7.432   3.886  -4.457
  257   HD22  LEU  37          HD22      LEU  37   7.566   2.129  -4.383
  258   HD23  LEU  37          HD23      LEU  37   8.017   3.107  -2.986
  259    H    ASP  38           H        ASP  38   4.532   6.645  -0.802
  260    HA   ASP  38           HA       ASP  38   3.288   8.490  -2.511
  261    HB2  ASP  38           HB2      ASP  38   2.541   7.884  -0.169
  262    HB3  ASP  38           HB3      ASP  38   3.833   8.918   0.438
  263    H    SER  39           H        SER  39   6.261   8.640  -0.660
  264    HA   SER  39           HA       SER  39   6.773  11.395  -1.401
  265    HB2  SER  39           HB2      SER  39   8.823  11.157  -0.082
  266    HB3  SER  39           HB3      SER  39   7.433  10.573   0.831
  267    HG   SER  39           HG       SER  39   8.252   8.457  -0.363
  268    H    CYS  40           H        CYS  40   6.912   8.630  -3.075
  269    HA   CYS  40           HA       CYS  40   9.491   8.580  -4.210
  270    HB2  CYS  40           HB2      CYS  40   7.945   6.692  -4.383
  271    HB3  CYS  40           HB3      CYS  40   6.867   7.652  -5.397
  272    HG   CYS  40           HG       CYS  40   8.192   5.805  -7.003
  273    H    ASP  41           H        ASP  41  10.347   9.487  -5.990
  274    HA   ASP  41           HA       ASP  41   8.761  11.514  -7.402
  275    HB2  ASP  41           HB2      ASP  41  10.430  12.398  -5.609
  276    HB3  ASP  41           HB3      ASP  41  11.669  11.962  -6.784
  277    H    GLY  42           H        GLY  42   9.059   8.992  -8.343
  278    HA2  GLY  42           HA2      GLY  42   9.424   8.227 -10.541
  279    HA3  GLY  42           HA3      GLY  42  10.665   9.454 -10.737
  280    H    ALA  43           H        ALA  43  11.554   8.319  -7.900
  281    HA   ALA  43           HA       ALA  43  13.715   6.797  -8.874
  282    HB1  ALA  43           HB1      ALA  43  12.595   7.079  -6.091
  283    HB2  ALA  43           HB2      ALA  43  13.957   7.949  -6.800
  284    HB3  ALA  43           HB3      ALA  43  14.090   6.222  -6.464
  285    H    LEU  44           H        LEU  44  10.677   5.819  -7.335
  286    HA   LEU  44           HA       LEU  44  11.223   3.039  -8.165
  287    HB2  LEU  44           HB2      LEU  44   9.523   4.100  -5.886
  288    HB3  LEU  44           HB3      LEU  44   9.416   2.453  -6.467
  289    HG   LEU  44           HG       LEU  44  10.813   2.211  -4.652
  290   HD11  LEU  44          HD11      LEU  44  11.855   1.358  -6.771
  291   HD12  LEU  44          HD12      LEU  44  12.975   1.659  -5.441
  292   HD13  LEU  44          HD13      LEU  44  12.859   2.808  -6.774
  293   HD21  LEU  44          HD21      LEU  44  12.081   4.833  -5.418
  294   HD22  LEU  44          HD22      LEU  44  12.666   3.790  -4.123
  295   HD23  LEU  44          HD23      LEU  44  11.056   4.502  -4.021
  296    H    GLY  45           H        GLY  45   9.195   5.773  -8.412
  297    HA2  GLY  45           HA2      GLY  45   7.532   6.230  -9.951
  298    HA3  GLY  45           HA3      GLY  45   7.633   4.562 -10.503
  299    H    TRP  46           H        TRP  46   5.795   6.796  -8.732
  300    HA   TRP  46           HA       TRP  46   4.528   5.301  -6.790
  301    HB2  TRP  46           HB2      TRP  46   2.426   6.705  -7.457
  302    HB3  TRP  46           HB3      TRP  46   3.866   7.524  -6.832
  303    HD1  TRP  46           HD1      TRP  46   1.824   7.076 -10.043
  304    HE1  TRP  46           HE1      TRP  46   2.546   8.876 -11.735
  305    HE3  TRP  46           HE3      TRP  46   5.820   9.019  -7.511
  306    HZ2  TRP  46           HZ2      TRP  46   4.540  10.859 -11.964
  307    HZ3  TRP  46           HZ3      TRP  46   7.077  10.866  -8.535
  308    HH2  TRP  46           HH2      TRP  46   6.453  11.766 -10.716
  309    H    ARG  47           H        ARG  47   3.587   5.510 -10.226
  310    HA   ARG  47           HA       ARG  47   1.721   3.321  -9.932
  311    HB2  ARG  47           HB2      ARG  47   1.311   3.572 -12.340
  312    HB3  ARG  47           HB3      ARG  47   1.107   5.085 -11.484
  313    HG2  ARG  47           HG2      ARG  47   3.439   5.688 -12.220
  314    HG3  ARG  47           HG3      ARG  47   3.397   4.250 -13.241
  315    HD2  ARG  47           HD2      ARG  47   1.428   5.124 -14.396
  316    HD3  ARG  47           HD3      ARG  47   1.453   6.555 -13.369
  317    HE   ARG  47           HE       ARG  47   3.248   7.376 -14.575
  318   HH11  ARG  47          HH11      ARG  47   4.577   7.470 -16.422
  319   HH12  ARG  47          HH12      ARG  47   4.693   6.090 -17.465
  320   HH21  ARG  47          HH21      ARG  47   2.499   4.123 -15.575
  321   HH22  ARG  47          HH22      ARG  47   3.507   4.184 -16.982
  322    H    GLY  48           H        GLY  48   4.984   3.300 -10.040
  323    HA2  GLY  48           HA2      GLY  48   5.668   1.608 -12.159
  324    HA3  GLY  48           HA3      GLY  48   6.540   1.713 -10.639
  325    H    LEU  49           H        LEU  49   4.784   0.681  -8.823
  326    HA   LEU  49           HA       LEU  49   4.937  -2.107  -9.390
  327    HB2  LEU  49           HB2      LEU  49   3.605  -0.601  -7.140
  328    HB3  LEU  49           HB3      LEU  49   3.737  -2.347  -7.210
  329    HG   LEU  49           HG       LEU  49   6.089  -0.444  -7.131
  330   HD11  LEU  49          HD11      LEU  49   5.006  -2.224  -4.954
  331   HD12  LEU  49          HD12      LEU  49   4.740  -0.483  -5.053
  332   HD13  LEU  49          HD13      LEU  49   6.374  -1.115  -4.848
  333   HD21  LEU  49          HD21      LEU  49   6.701  -2.461  -8.252
  334   HD22  LEU  49          HD22      LEU  49   5.881  -3.451  -7.046
  335   HD23  LEU  49          HD23      LEU  49   7.333  -2.551  -6.608
  336    H    ALA  50           H        ALA  50   2.270   0.225  -9.236
  337    HA   ALA  50           HA       ALA  50   0.157  -1.610  -9.592
  338    HB1  ALA  50           HB1      ALA  50  -1.164   0.363 -10.264
  339    HB2  ALA  50           HB2      ALA  50   0.319   1.316 -10.280
  340    HB3  ALA  50           HB3      ALA  50  -0.260   0.612  -8.768
  341    H    GLU  51           H        GLU  51   2.056   0.232 -11.909
  342    HA   GLU  51           HA       GLU  51   0.571  -0.259 -14.206
  343    HB2  GLU  51           HB2      GLU  51   2.327   1.450 -14.064
  344    HB3  GLU  51           HB3      GLU  51   3.550   0.195 -13.927
  345    HG2  GLU  51           HG2      GLU  51   3.589   1.001 -16.160
  346    HG3  GLU  51           HG3      GLU  51   2.878  -0.610 -16.192
  347    H    ARG  52           H        ARG  52   3.255  -2.050 -12.738
  348    HA   ARG  52           HA       ARG  52   3.567  -3.962 -14.787
  349    HB2  ARG  52           HB2      ARG  52   4.218  -4.109 -11.838
  350    HB3  ARG  52           HB3      ARG  52   4.699  -5.326 -13.009
  351    HG2  ARG  52           HG2      ARG  52   5.939  -3.550 -14.244
  352    HG3  ARG  52           HG3      ARG  52   5.563  -2.447 -12.921
  353    HD2  ARG  52           HD2      ARG  52   6.692  -4.003 -11.361
  354    HD3  ARG  52           HD3      ARG  52   7.160  -4.994 -12.742
  355    HE   ARG  52           HE       ARG  52   8.334  -2.504 -11.909
  356   HH11  ARG  52          HH11      ARG  52  10.181  -1.787 -13.021
  357   HH12  ARG  52          HH12      ARG  52  10.577  -2.476 -14.559
  358   HH21  ARG  52          HH21      ARG  52   7.833  -4.645 -14.617
  359   HH22  ARG  52          HH22      ARG  52   9.240  -4.104 -15.468
  360    H    LEU  53           H        LEU  53   1.566  -3.930 -11.852
  361    HA   LEU  53           HA       LEU  53   0.632  -6.602 -12.180
  362    HB2  LEU  53           HB2      LEU  53   0.609  -5.476 -10.002
  363    HB3  LEU  53           HB3      LEU  53  -0.574  -4.322 -10.598
  364    HG   LEU  53           HG       LEU  53  -2.205  -6.154 -10.886
  365   HD11  LEU  53          HD11      LEU  53  -1.521  -8.293  -9.550
  366   HD12  LEU  53          HD12      LEU  53   0.116  -7.790  -9.966
  367   HD13  LEU  53          HD13      LEU  53  -1.056  -8.115 -11.242
  368   HD21  LEU  53          HD21      LEU  53  -2.189  -6.762  -8.303
  369   HD22  LEU  53          HD22      LEU  53  -2.619  -5.152  -8.886
  370   HD23  LEU  53          HD23      LEU  53  -0.997  -5.462  -8.264
  371    H    SER  54           H        SER  54  -0.764  -3.425 -12.996
  372    HA   SER  54           HA       SER  54  -2.396  -4.740 -15.030
  373    HB2  SER  54           HB2      SER  54  -3.573  -2.972 -12.871
  374    HB3  SER  54           HB3      SER  54  -4.440  -3.519 -14.306
  375    HG   SER  54           HG       SER  54  -3.298  -5.616 -13.069
  376    H    SER  55           H        SER  55  -2.764  -3.478 -16.825
  377    HA   SER  55           HA       SER  55  -1.745  -0.715 -16.695
  378    HB2  SER  55           HB2      SER  55  -1.553  -2.659 -19.011
  379    HB3  SER  55           HB3      SER  55  -1.004  -0.983 -19.038
  380    HG   SER  55           HG       SER  55   0.021  -2.339 -16.918
  381    H    SER  56           H        SER  56  -3.263   0.771 -17.072
  382    HA   SER  56           HA       SER  56  -5.180   0.444 -19.194
  383    HB2  SER  56           HB2      SER  56  -6.346  -0.752 -17.405
  384    HB3  SER  56           HB3      SER  56  -6.148   0.631 -16.329
  385    HG   SER  56           HG       SER  56  -8.126   0.182 -17.994
  386    H    TRP  57           H        TRP  57  -5.943   2.383 -19.944
  387    HA   TRP  57           HA       TRP  57  -4.520   4.727 -19.316
  388    HB2  TRP  57           HB2      TRP  57  -5.526   4.329 -21.521
  389    HB3  TRP  57           HB3      TRP  57  -7.135   4.431 -20.814
  390    HD1  TRP  57           HD1      TRP  57  -8.234   6.756 -20.845
  391    HE1  TRP  57           HE1      TRP  57  -7.429   9.156 -21.312
  392    HE3  TRP  57           HE3      TRP  57  -3.208   5.875 -21.215
  393    HZ2  TRP  57           HZ2      TRP  57  -4.989  10.497 -21.776
  394    HZ3  TRP  57           HZ3      TRP  57  -1.709   7.771 -21.671
  395    HH2  TRP  57           HH2      TRP  57  -2.582  10.034 -21.945
  396    H    LEU  58           H        LEU  58  -7.813   3.710 -18.479
  397    HA   LEU  58           HA       LEU  58  -8.529   6.078 -17.116
  398    HB2  LEU  58           HB2      LEU  58  -9.606   3.317 -17.296
  399    HB3  LEU  58           HB3      LEU  58 -10.114   4.276 -15.921
  400    HG   LEU  58           HG       LEU  58 -11.776   4.512 -17.613
  401   HD11  LEU  58          HD11      LEU  58 -10.665   6.614 -16.407
  402   HD12  LEU  58          HD12      LEU  58 -12.010   6.760 -17.540
  403   HD13  LEU  58          HD13      LEU  58 -10.361   7.065 -18.085
  404   HD21  LEU  58          HD21      LEU  58  -9.458   5.045 -19.444
  405   HD22  LEU  58          HD22      LEU  58 -11.099   5.545 -19.851
  406   HD23  LEU  58          HD23      LEU  58 -10.734   3.839 -19.596
  407    H    ASP  59           H        ASP  59  -7.017   3.079 -16.062
  408    HA   ASP  59           HA       ASP  59  -7.155   3.515 -13.290
  409    HB2  ASP  59           HB2      ASP  59  -6.625   1.328 -14.290
  410    HB3  ASP  59           HB3      ASP  59  -5.072   1.957 -14.831
  411    H    VAL  60           H        VAL  60  -4.570   4.336 -15.625
  412    HA   VAL  60           HA       VAL  60  -2.860   5.397 -13.611
  413    HB   VAL  60           HB       VAL  60  -1.512   6.338 -15.425
  414   HG11  VAL  60          HG11      VAL  60  -2.366   3.535 -16.114
  415   HG12  VAL  60          HG12      VAL  60  -1.365   3.937 -14.720
  416   HG13  VAL  60          HG13      VAL  60  -0.780   4.271 -16.349
  417   HG21  VAL  60          HG21      VAL  60  -3.856   6.446 -16.863
  418   HG22  VAL  60          HG22      VAL  60  -2.994   5.100 -17.608
  419   HG23  VAL  60          HG23      VAL  60  -2.234   6.688 -17.514
  420    H    ASP  61           H        ASP  61  -5.491   6.722 -15.430
  421    HA   ASP  61           HA       ASP  61  -4.900   9.467 -15.175
  422    HB2  ASP  61           HB2      ASP  61  -6.679   8.559 -16.654
  423    HB3  ASP  61           HB3      ASP  61  -7.625   8.138 -15.229
  424    H    HIS  62           H        HIS  62  -6.712   7.239 -13.113
  425    HA   HIS  62           HA       HIS  62  -7.314   9.137 -11.096
  426    HB2  HIS  62           HB2      HIS  62  -8.388   6.796 -11.628
  427    HB3  HIS  62           HB3      HIS  62  -7.159   6.206 -10.511
  428    HD2  HIS  62           HD2      HIS  62  -7.640   6.687  -7.857
  429    HE1  HIS  62           HE1      HIS  62 -11.258   8.792  -8.335
  430    H    ILE  63           H        ILE  63  -4.580   7.082 -11.752
  431    HA   ILE  63           HA       ILE  63  -3.397   7.006  -9.214
  432    HB   ILE  63           HB       ILE  63  -2.174   6.876 -11.964
  433   HG12  ILE  63          HG12      ILE  63  -2.471   4.761  -9.822
  434   HG13  ILE  63          HG13      ILE  63  -3.648   5.019 -11.108
  435   HG21  ILE  63          HG21      ILE  63  -0.426   5.827  -9.958
  436   HG22  ILE  63          HG22      ILE  63  -0.795   7.513  -9.592
  437   HG23  ILE  63          HG23      ILE  63  -0.115   7.079 -11.160
  438   HD11  ILE  63          HD11      ILE  63  -1.230   3.503 -11.141
  439   HD12  ILE  63          HD12      ILE  63  -1.153   4.768 -12.366
  440   HD13  ILE  63          HD13      ILE  63  -2.492   3.619 -12.366
  441    H    GLU  64           H        GLU  64  -3.120   9.388 -11.816
  442    HA   GLU  64           HA       GLU  64  -1.229  11.047 -10.525
  443    HB2  GLU  64           HB2      GLU  64  -3.276  11.607 -12.675
  444    HB3  GLU  64           HB3      GLU  64  -2.117  12.806 -12.119
  445    HG2  GLU  64           HG2      GLU  64  -0.277  11.474 -12.877
  446    HG3  GLU  64           HG3      GLU  64  -1.350  10.129 -13.259
  447    H    LYS  65           H        LYS  65  -4.727  10.874 -10.432
  448    HA   LYS  65           HA       LYS  65  -5.274  13.333  -9.197
  449    HB2  LYS  65           HB2      LYS  65  -6.779  10.728  -9.300
  450    HB3  LYS  65           HB3      LYS  65  -7.443  12.187  -8.575
  451    HG2  LYS  65           HG2      LYS  65  -7.273  13.353 -10.692
  452    HG3  LYS  65           HG3      LYS  65  -6.521  11.939 -11.432
  453    HD2  LYS  65           HD2      LYS  65  -8.555  10.647 -11.047
  454    HD3  LYS  65           HD3      LYS  65  -9.305  12.038 -10.277
  455    HE2  LYS  65           HE2      LYS  65  -9.130  13.296 -12.363
  456    HE3  LYS  65           HE3      LYS  65  -8.354  11.915 -13.133
  457    HZ1  LYS  65           HZ1      LYS  65 -10.341  11.127 -13.634
  458    HZ2  LYS  65           HZ2      LYS  65 -11.089  12.447 -12.883
  459    HZ3  LYS  65           HZ3      LYS  65 -10.757  11.045 -11.994
  460    H    GLU  66           H        GLU  66  -4.916  10.090  -7.614
  461    HA   GLU  66           HA       GLU  66  -5.207  11.440  -5.047
  462    HB2  GLU  66           HB2      GLU  66  -4.654   8.494  -5.143
  463    HB3  GLU  66           HB3      GLU  66  -5.593   9.437  -4.002
  464    HG2  GLU  66           HG2      GLU  66  -6.510   9.085  -6.830
  465    HG3  GLU  66           HG3      GLU  66  -6.872   7.905  -5.573
  466    H    VAL  67           H        VAL  67  -2.591  10.910  -7.011
  467    HA   VAL  67           HA       VAL  67  -0.642   9.920  -5.282
  468    HB   VAL  67           HB       VAL  67  -0.367  10.403  -7.758
  469   HG11  VAL  67          HG11      VAL  67  -0.995  12.651  -8.005
  470   HG12  VAL  67          HG12      VAL  67   0.754  12.632  -8.227
  471   HG13  VAL  67          HG13      VAL  67   0.068  13.178  -6.697
  472   HG21  VAL  67          HG21      VAL  67   1.617   9.647  -7.040
  473   HG22  VAL  67          HG22      VAL  67   1.611  10.688  -5.617
  474   HG23  VAL  67          HG23      VAL  67   2.121  11.332  -7.178
  475    H    ASP  68           H        ASP  68  -2.030  13.137  -5.479
  476    HA   ASP  68           HA       ASP  68  -0.171  14.197  -3.505
  477    HB2  ASP  68           HB2      ASP  68  -2.484  15.431  -5.006
  478    HB3  ASP  68           HB3      ASP  68  -1.612  16.282  -3.733
  479    H    GLN  69           H        GLN  69  -2.858  12.316  -3.409
  480    HA   GLN  69           HA       GLN  69  -3.891  13.477  -0.912
  481    HB2  GLN  69           HB2      GLN  69  -5.160  11.457  -2.767
  482    HB3  GLN  69           HB3      GLN  69  -5.887  12.080  -1.296
  483    HG2  GLN  69           HG2      GLN  69  -5.184  13.698  -3.733
  484    HG3  GLN  69           HG3      GLN  69  -6.798  13.162  -3.273
  485   HE21  GLN  69          HE21      GLN  69  -4.917  15.771  -3.349
  486   HE22  GLN  69          HE22      GLN  69  -5.522  16.643  -1.986
  487    H    GLY  70           H        GLY  70  -1.458  11.680  -1.311
  488    HA2  GLY  70           HA2      GLY  70  -0.619  10.338   0.500
  489    HA3  GLY  70           HA3      GLY  70  -2.247   9.746   0.765
  490    H    LYS  71           H        LYS  71  -1.179   9.882  -2.494
  491    HA   LYS  71           HA       LYS  71  -0.048   8.380  -3.854
  492    HB2  LYS  71           HB2      LYS  71   1.120   7.176  -2.171
  493    HB3  LYS  71           HB3      LYS  71  -0.368   6.466  -1.555
  494    HG2  LYS  71           HG2      LYS  71   0.906   4.809  -2.765
  495    HG3  LYS  71           HG3      LYS  71  -0.594   5.167  -3.623
  496    HD2  LYS  71           HD2      LYS  71   1.299   4.977  -5.172
  497    HD3  LYS  71           HD3      LYS  71   0.630   6.608  -5.172
  498    HE2  LYS  71           HE2      LYS  71   2.704   6.315  -3.203
  499    HE3  LYS  71           HE3      LYS  71   3.275   5.871  -4.804
  500    HZ1  LYS  71           HZ1      LYS  71   2.370   8.027  -5.602
  501    HZ2  LYS  71           HZ2      LYS  71   3.649   8.181  -4.505
  502    HZ3  LYS  71           HZ3      LYS  71   2.059   8.453  -3.995
  503    H    SER  72           H        SER  72  -0.856   7.255  -5.500
  504    HA   SER  72           HA       SER  72  -3.558   6.107  -5.278
  505    HB2  SER  72           HB2      SER  72  -3.385   8.423  -6.386
  506    HB3  SER  72           HB3      SER  72  -2.601   7.580  -7.711
  507    HG   SER  72           HG       SER  72  -4.864   7.745  -8.037
  508    H    GLY  73           H        GLY  73  -0.365   6.058  -6.729
  509    HA2  GLY  73           HA2      GLY  73  -0.741   4.119  -8.691
  510    HA3  GLY  73           HA3      GLY  73   0.760   4.361  -7.794
  511    H    THR  74           H        THR  74   0.561   3.491  -5.434
  512    HA   THR  74           HA       THR  74  -0.203   0.727  -5.697
  513    HB   THR  74           HB       THR  74   0.823   0.872  -3.197
  514    HG1  THR  74           HG1      THR  74   2.286   2.500  -3.049
  515   HG21  THR  74          HG21      THR  74   2.795  -0.023  -4.102
  516   HG22  THR  74          HG22      THR  74   2.639   0.914  -5.591
  517   HG23  THR  74          HG23      THR  74   1.550  -0.439  -5.281
  518    H    ARG  75           H        ARG  75  -1.080   3.528  -3.716
  519    HA   ARG  75           HA       ARG  75  -2.678   2.179  -1.837
  520    HB2  ARG  75           HB2      ARG  75  -1.855   4.543  -1.613
  521    HB3  ARG  75           HB3      ARG  75  -3.063   5.015  -2.793
  522    HG2  ARG  75           HG2      ARG  75  -4.837   4.244  -1.341
  523    HG3  ARG  75           HG3      ARG  75  -3.656   3.710  -0.146
  524    HD2  ARG  75           HD2      ARG  75  -2.889   6.030   0.099
  525    HD3  ARG  75           HD3      ARG  75  -4.104   6.547  -1.072
  526    HE   ARG  75           HE       ARG  75  -5.384   5.138   0.988
  527   HH11  ARG  75          HH11      ARG  75  -6.512   6.246   2.630
  528   HH12  ARG  75          HH12      ARG  75  -6.146   7.909   2.942
  529   HH21  ARG  75          HH21      ARG  75  -3.685   8.126   0.460
  530   HH22  ARG  75          HH22      ARG  75  -4.537   8.986   1.700
  531    H    GLU  76           H        GLU  76  -3.631   3.872  -4.825
  532    HA   GLU  76           HA       GLU  76  -6.389   3.361  -4.543
  533    HB2  GLU  76           HB2      GLU  76  -5.575   5.147  -5.980
  534    HB3  GLU  76           HB3      GLU  76  -4.775   3.981  -7.027
  535    HG2  GLU  76           HG2      GLU  76  -6.815   4.755  -8.041
  536    HG3  GLU  76           HG3      GLU  76  -6.956   3.055  -7.621
  537    H    LEU  77           H        LEU  77  -3.809   1.582  -6.165
  538    HA   LEU  77           HA       LEU  77  -5.400  -0.307  -7.498
  539    HB2  LEU  77           HB2      LEU  77  -3.004   0.006  -7.931
  540    HB3  LEU  77           HB3      LEU  77  -2.626  -0.604  -6.333
  541    HG   LEU  77           HG       LEU  77  -3.539  -2.816  -6.989
  542   HD11  LEU  77          HD11      LEU  77  -4.042  -1.362  -9.550
  543   HD12  LEU  77          HD12      LEU  77  -5.095  -2.462  -8.660
  544   HD13  LEU  77          HD13      LEU  77  -3.715  -3.094  -9.559
  545   HD21  LEU  77          HD21      LEU  77  -1.669  -2.696  -9.099
  546   HD22  LEU  77          HD22      LEU  77  -1.419  -3.256  -7.445
  547   HD23  LEU  77          HD23      LEU  77  -1.137  -1.564  -7.855
  548    H    LEU  78           H        LEU  78  -3.930  -0.381  -4.261
  549    HA   LEU  78           HA       LEU  78  -5.002  -2.929  -3.559
  550    HB2  LEU  78           HB2      LEU  78  -3.945  -0.698  -1.808
  551    HB3  LEU  78           HB3      LEU  78  -4.267  -2.336  -1.264
  552    HG   LEU  78           HG       LEU  78  -2.178  -1.505  -3.280
  553   HD11  LEU  78          HD11      LEU  78  -1.485  -0.901  -1.090
  554   HD12  LEU  78          HD12      LEU  78  -0.618  -2.368  -1.543
  555   HD13  LEU  78          HD13      LEU  78  -1.987  -2.460  -0.436
  556   HD21  LEU  78          HD21      LEU  78  -3.392  -4.093  -2.686
  557   HD22  LEU  78          HD22      LEU  78  -1.635  -4.091  -2.538
  558   HD23  LEU  78          HD23      LEU  78  -2.392  -3.595  -4.050
  559    H    TRP  79           H        TRP  79  -6.016   0.399  -3.029
  560    HA   TRP  79           HA       TRP  79  -8.212  -0.209  -1.296
  561    HB2  TRP  79           HB2      TRP  79  -6.840   2.004  -1.620
  562    HB3  TRP  79           HB3      TRP  79  -8.036   2.335  -2.866
  563    HD1  TRP  79           HD1      TRP  79 -10.352   3.226  -2.093
  564    HE1  TRP  79           HE1      TRP  79 -11.390   3.783   0.198
  565    HE3  TRP  79           HE3      TRP  79  -6.793   1.158   0.942
  566    HZ2  TRP  79           HZ2      TRP  79 -10.778   3.401   2.928
  567    HZ3  TRP  79           HZ3      TRP  79  -7.092   1.301   3.378
  568    HH2  TRP  79           HH2      TRP  79  -9.044   2.399   4.351
  569    H    SER  80           H        SER  80  -7.865  -0.689  -4.576
  570    HA   SER  80           HA       SER  80 -10.243   0.244  -5.691
  571    HB2  SER  80           HB2      SER  80  -8.395  -0.586  -7.053
  572    HB3  SER  80           HB3      SER  80  -8.655  -2.219  -6.441
  573    HG   SER  80           HG       SER  80 -10.972  -1.455  -7.364
  574    H    TRP  81           H        TRP  81  -9.639  -2.863  -4.038
  575    HA   TRP  81           HA       TRP  81 -12.394  -3.669  -4.498
  576    HB2  TRP  81           HB2      TRP  81  -9.983  -4.957  -3.284
  577    HB3  TRP  81           HB3      TRP  81 -11.577  -5.587  -2.878
  578    HD1  TRP  81           HD1      TRP  81  -8.955  -5.689  -5.546
  579    HE1  TRP  81           HE1      TRP  81  -9.768  -7.138  -7.512
  580    HE3  TRP  81           HE3      TRP  81 -13.865  -6.190  -4.210
  581    HZ2  TRP  81           HZ2      TRP  81 -12.174  -8.336  -8.380
  582    HZ3  TRP  81           HZ3      TRP  81 -15.355  -7.505  -5.662
  583    HH2  TRP  81           HH2      TRP  81 -14.526  -8.553  -7.704
  584    H    ALA  82           H        ALA  82 -10.803  -4.184  -1.410
  585    HA   ALA  82           HA       ALA  82 -12.972  -2.680  -0.104
  586    HB1  ALA  82           HB1      ALA  82 -11.970  -4.115   1.927
  587    HB2  ALA  82           HB2      ALA  82 -11.540  -5.182   0.590
  588    HB3  ALA  82           HB3      ALA  82 -13.225  -4.730   0.849
  589    H    GLN  83           H        GLN  83  -9.952  -3.718   1.332
  590    HA   GLN  83           HA       GLN  83  -9.189  -0.897   1.703
  591    HB2  GLN  83           HB2      GLN  83  -8.811  -3.329   3.439
  592    HB3  GLN  83           HB3      GLN  83  -7.728  -1.949   3.590
  593    HG2  GLN  83           HG2      GLN  83  -9.360  -1.646   5.238
  594    HG3  GLN  83           HG3      GLN  83  -9.799  -0.536   3.939
  595   HE21  GLN  83          HE21      GLN  83 -11.935  -0.407   3.954
  596   HE22  GLN  83          HE22      GLN  83 -13.028  -1.745   3.973
  597    H    LYS  84           H        LYS  84  -7.777  -4.154   1.483
  598    HA   LYS  84           HA       LYS  84  -5.847  -3.102  -0.453
  599    HB2  LYS  84           HB2      LYS  84  -4.485  -3.292   1.474
  600    HB3  LYS  84           HB3      LYS  84  -5.255  -4.795   1.971
  601    HG2  LYS  84           HG2      LYS  84  -4.139  -6.028   0.294
  602    HG3  LYS  84           HG3      LYS  84  -3.607  -4.568  -0.529
  603    HD2  LYS  84           HD2      LYS  84  -1.777  -5.609   0.694
  604    HD3  LYS  84           HD3      LYS  84  -2.159  -4.026   1.361
  605    HE2  LYS  84           HE2      LYS  84  -1.740  -5.768   3.079
  606    HE3  LYS  84           HE3      LYS  84  -3.336  -5.019   3.198
  607    HZ1  LYS  84           HZ1      LYS  84  -4.365  -6.938   2.681
  608    HZ2  LYS  84           HZ2      LYS  84  -2.925  -7.648   3.220
  609    HZ3  LYS  84           HZ3      LYS  84  -3.186  -7.422   1.566
  610    H    ASN  85           H        ASN  85  -7.455  -5.925   0.924
  611    HA   ASN  85           HA       ASN  85  -8.008  -7.974   0.114
  612    HB2  ASN  85           HB2      ASN  85  -8.894  -5.973  -1.840
  613    HB3  ASN  85           HB3      ASN  85  -8.809  -7.616  -2.468
  614   HD21  ASN  85          HD21      ASN  85 -11.004  -7.888  -2.633
  615   HD22  ASN  85          HD22      ASN  85 -12.046  -8.011  -1.259
  616    H    LYS  86           H        LYS  86  -5.233  -7.415  -0.145
  617    HA   LYS  86           HA       LYS  86  -4.572  -9.252  -2.325
  618    HB2  LYS  86           HB2      LYS  86  -3.861  -6.457  -2.209
  619    HB3  LYS  86           HB3      LYS  86  -2.408  -7.441  -2.093
  620    HG2  LYS  86           HG2      LYS  86  -2.634  -7.069  -4.364
  621    HG3  LYS  86           HG3      LYS  86  -3.333  -8.675  -4.152
  622    HD2  LYS  86           HD2      LYS  86  -5.555  -7.281  -3.841
  623    HD3  LYS  86           HD3      LYS  86  -4.659  -6.081  -4.777
  624    HE2  LYS  86           HE2      LYS  86  -5.270  -8.924  -5.580
  625    HE3  LYS  86           HE3      LYS  86  -5.969  -7.459  -6.268
  626    HZ1  LYS  86           HZ1      LYS  86  -4.232  -8.335  -7.684
  627    HZ2  LYS  86           HZ2      LYS  86  -3.109  -8.259  -6.421
  628    HZ3  LYS  86           HZ3      LYS  86  -3.765  -6.836  -7.059
  629    H    THR  87           H        THR  87  -2.231 -10.052  -2.002
  630    HA   THR  87           HA       THR  87  -1.723 -10.229   0.890
  631    HB   THR  87           HB       THR  87  -0.850 -12.480   0.587
  632    HG1  THR  87           HG1      THR  87  -1.491 -13.387  -1.648
  633   HG21  THR  87          HG21      THR  87  -3.249 -12.197   1.067
  634   HG22  THR  87          HG22      THR  87  -2.936 -13.645   0.111
  635   HG23  THR  87          HG23      THR  87  -3.586 -12.200  -0.663
  636    H    ILE  88           H        ILE  88   0.501 -10.598   1.502
  637    HA   ILE  88           HA       ILE  88   2.255  -8.768   0.334
  638    HB   ILE  88           HB       ILE  88   2.400 -10.771   2.495
  639   HG12  ILE  88          HG12      ILE  88   3.538  -8.749   3.585
  640   HG13  ILE  88          HG13      ILE  88   3.156  -7.877   2.105
  641   HG21  ILE  88          HG21      ILE  88   4.894 -10.348   2.742
  642   HG22  ILE  88          HG22      ILE  88   4.870  -9.869   1.044
  643   HG23  ILE  88          HG23      ILE  88   4.399 -11.505   1.508
  644   HD11  ILE  88          HD11      ILE  88   1.180  -9.172   3.966
  645   HD12  ILE  88          HD12      ILE  88   0.782  -8.311   2.479
  646   HD13  ILE  88          HD13      ILE  88   1.516  -7.447   3.831
  647    H    GLY  89           H        GLY  89   1.954 -12.261  -0.101
  648    HA2  GLY  89           HA2      GLY  89   4.300 -12.675  -1.601
  649    HA3  GLY  89           HA3      GLY  89   2.862 -13.686  -1.655
  650    H    ASP  90           H        ASP  90   1.044 -11.715  -2.605
  651    HA   ASP  90           HA       ASP  90   1.431 -11.955  -5.386
  652    HB2  ASP  90           HB2      ASP  90  -0.788 -11.742  -4.319
  653    HB3  ASP  90           HB3      ASP  90  -0.421 -10.069  -3.918
  654    H    LEU  91           H        LEU  91   1.802  -9.146  -3.230
  655    HA   LEU  91           HA       LEU  91   2.640  -7.415  -5.368
  656    HB2  LEU  91           HB2      LEU  91   2.103  -7.168  -2.518
  657    HB3  LEU  91           HB3      LEU  91   3.502  -6.238  -3.014
  658    HG   LEU  91           HG       LEU  91   1.582  -4.799  -3.064
  659   HD11  LEU  91          HD11      LEU  91   3.276  -5.120  -5.169
  660   HD12  LEU  91          HD12      LEU  91   2.112  -3.808  -4.992
  661   HD13  LEU  91          HD13      LEU  91   1.700  -5.227  -5.954
  662   HD21  LEU  91          HD21      LEU  91  -0.204  -6.384  -3.189
  663   HD22  LEU  91          HD22      LEU  91   0.319  -6.934  -4.782
  664   HD23  LEU  91          HD23      LEU  91  -0.336  -5.309  -4.582
  665    H    LEU  92           H        LEU  92   4.218  -9.607  -3.215
  666    HA   LEU  92           HA       LEU  92   6.802  -8.546  -3.139
  667    HB2  LEU  92           HB2      LEU  92   6.045 -10.400  -1.727
  668    HB3  LEU  92           HB3      LEU  92   5.944 -11.441  -3.133
  669    HG   LEU  92           HG       LEU  92   8.393 -11.244  -3.433
  670   HD11  LEU  92          HD11      LEU  92   8.107  -9.473  -1.043
  671   HD12  LEU  92          HD12      LEU  92   9.054  -9.232  -2.511
  672   HD13  LEU  92          HD13      LEU  92   9.592 -10.388  -1.294
  673   HD21  LEU  92          HD21      LEU  92   7.438 -12.209  -0.741
  674   HD22  LEU  92          HD22      LEU  92   9.011 -12.588  -1.442
  675   HD23  LEU  92          HD23      LEU  92   7.535 -13.143  -2.233
  676    H    GLN  93           H        GLN  93   5.225 -10.551  -5.567
  677    HA   GLN  93           HA       GLN  93   7.476 -11.226  -7.095
  678    HB2  GLN  93           HB2      GLN  93   4.575 -10.883  -7.848
  679    HB3  GLN  93           HB3      GLN  93   5.788 -11.500  -8.960
  680    HG2  GLN  93           HG2      GLN  93   6.209 -13.391  -7.543
  681    HG3  GLN  93           HG3      GLN  93   5.140 -12.745  -6.300
  682   HE21  GLN  93          HE21      GLN  93   2.995 -13.096  -6.435
  683   HE22  GLN  93          HE22      GLN  93   2.236 -14.005  -7.695
  684    H    VAL  94           H        VAL  94   5.325  -8.381  -7.310
  685    HA   VAL  94           HA       VAL  94   6.837  -7.342  -9.548
  686    HB   VAL  94           HB       VAL  94   5.381  -5.342  -9.381
  687   HG11  VAL  94          HG11      VAL  94   4.050  -8.043  -9.506
  688   HG12  VAL  94          HG12      VAL  94   4.700  -7.098 -10.846
  689   HG13  VAL  94          HG13      VAL  94   3.265  -6.537  -9.987
  690   HG21  VAL  94          HG21      VAL  94   4.916  -6.231  -6.780
  691   HG22  VAL  94          HG22      VAL  94   3.396  -6.496  -7.636
  692   HG23  VAL  94          HG23      VAL  94   4.122  -4.890  -7.604
  693    H    LEU  95           H        LEU  95   6.872  -7.051  -6.101
  694    HA   LEU  95           HA       LEU  95   8.193  -4.577  -5.825
  695    HB2  LEU  95           HB2      LEU  95   7.696  -6.938  -4.152
  696    HB3  LEU  95           HB3      LEU  95   9.181  -6.098  -3.758
  697    HG   LEU  95           HG       LEU  95   8.019  -4.100  -3.194
  698   HD11  LEU  95          HD11      LEU  95   5.683  -5.396  -4.547
  699   HD12  LEU  95          HD12      LEU  95   6.382  -3.798  -4.814
  700   HD13  LEU  95          HD13      LEU  95   5.453  -4.120  -3.351
  701   HD21  LEU  95          HD21      LEU  95   6.446  -6.447  -2.139
  702   HD22  LEU  95          HD22      LEU  95   6.553  -4.847  -1.404
  703   HD23  LEU  95          HD23      LEU  95   7.986  -5.870  -1.503
  704    H    GLN  96           H        GLN  96   9.437  -7.884  -6.107
  705    HA   GLN  96           HA       GLN  96  12.178  -7.203  -6.002
  706    HB2  GLN  96           HB2      GLN  96  10.744  -9.601  -7.149
  707    HB3  GLN  96           HB3      GLN  96  12.497  -9.468  -7.093
  708    HG2  GLN  96           HG2      GLN  96  12.402  -9.288  -4.655
  709    HG3  GLN  96           HG3      GLN  96  10.646  -9.439  -4.720
  710   HE21  GLN  96          HE21      GLN  96  10.352 -11.339  -3.710
  711   HE22  GLN  96          HE22      GLN  96  11.013 -12.845  -4.239
  712    H    GLU  97           H        GLU  97   9.890  -7.550  -8.659
  713    HA   GLU  97           HA       GLU  97  11.720  -7.325 -10.787
  714    HB2  GLU  97           HB2      GLU  97   9.373  -8.125 -11.008
  715    HB3  GLU  97           HB3      GLU  97   8.809  -6.482 -10.718
  716    HG2  GLU  97           HG2      GLU  97   9.848  -5.722 -12.755
  717    HG3  GLU  97           HG3      GLU  97  10.549  -7.316 -13.028
  718    H    MET  98           H        MET  98   9.827  -4.897  -9.028
  719    HA   MET  98           HA       MET  98  10.705  -2.676 -10.561
  720    HB2  MET  98           HB2      MET  98   8.657  -2.762  -9.091
  721    HB3  MET  98           HB3      MET  98   9.730  -2.616  -7.707
  722    HG2  MET  98           HG2      MET  98   8.823  -0.463  -8.232
  723    HG3  MET  98           HG3      MET  98  10.546  -0.468  -8.607
  724    HE1  MET  98           HE1      MET  98  10.734   1.502 -10.492
  725    HE2  MET  98           HE2      MET  98  10.765   0.698 -12.060
  726    HE3  MET  98           HE3      MET  98  11.576  -0.038 -10.678
  727    H    GLY  99           H        GLY  99  11.895  -4.200  -7.598
  728    HA2  GLY  99           HA2      GLY  99  14.186  -4.183  -6.984
  729    HA3  GLY  99           HA3      GLY  99  14.412  -2.743  -7.966
  730    H    HIS 100           H        HIS 100  11.710  -2.866  -5.791
  731    HA   HIS 100           HA       HIS 100  12.739  -0.593  -4.352
  732    HB2  HIS 100           HB2      HIS 100  10.287  -1.045  -4.995
  733    HB3  HIS 100           HB3      HIS 100  10.259  -2.126  -3.605
  734    HD2  HIS 100           HD2      HIS 100   8.319  -0.140  -2.706
  735    HE1  HIS 100           HE1      HIS 100  11.324   2.531  -1.448
  736    H    ARG 101           H        ARG 101  14.420  -1.088  -3.090
  737    HA   ARG 101           HA       ARG 101  14.766  -3.432  -1.575
  738    HB2  ARG 101           HB2      ARG 101  15.992  -0.692  -1.367
  739    HB3  ARG 101           HB3      ARG 101  16.520  -2.054  -0.389
  740    HG2  ARG 101           HG2      ARG 101  17.228  -3.264  -2.326
  741    HG3  ARG 101           HG3      ARG 101  16.516  -2.055  -3.398
  742    HD2  ARG 101           HD2      ARG 101  18.745  -1.500  -1.445
  743    HD3  ARG 101           HD3      ARG 101  18.991  -1.876  -3.151
  744    HE   ARG 101           HE       ARG 101  17.212   0.258  -3.017
  745   HH11  ARG 101          HH11      ARG 101  17.899   2.406  -3.341
  746   HH12  ARG 101          HH12      ARG 101  19.563   2.817  -3.095
  747   HH21  ARG 101          HH21      ARG 101  20.526  -0.428  -2.203
  748   HH22  ARG 101          HH22      ARG 101  21.063   1.200  -2.444
  749    H    ARG 102           H        ARG 102  13.470  -0.251  -0.672
  750    HA   ARG 102           HA       ARG 102  13.360  -0.676   2.104
  751    HB2  ARG 102           HB2      ARG 102  13.091   1.544   1.072
  752    HB3  ARG 102           HB3      ARG 102  11.541   1.046   0.407
  753    HG2  ARG 102           HG2      ARG 102  11.107   2.357   2.340
  754    HG3  ARG 102           HG3      ARG 102  10.746   0.675   2.747
  755    HD2  ARG 102           HD2      ARG 102  11.960   1.769   4.556
  756    HD3  ARG 102           HD3      ARG 102  12.916   0.469   3.849
  757    HE   ARG 102           HE       ARG 102  14.439   2.025   3.093
  758   HH11  ARG 102          HH11      ARG 102  15.401   4.089   3.041
  759   HH12  ARG 102          HH12      ARG 102  14.488   5.471   3.546
  760   HH21  ARG 102          HH21      ARG 102  11.600   3.645   4.305
  761   HH22  ARG 102          HH22      ARG 102  12.323   5.219   4.267
  762    H    ALA 103           H        ALA 103  11.045  -1.363  -0.459
  763    HA   ALA 103           HA       ALA 103   8.886  -2.169   1.162
  764    HB1  ALA 103           HB1      ALA 103   9.560  -3.238  -1.581
  765    HB2  ALA 103           HB2      ALA 103   8.765  -1.692  -1.285
  766    HB3  ALA 103           HB3      ALA 103   7.976  -3.194  -0.806
  767    H    ILE 104           H        ILE 104  11.660  -3.914  -0.148
  768    HA   ILE 104           HA       ILE 104  10.899  -6.511   0.643
  769    HB   ILE 104           HB       ILE 104  13.654  -5.342   0.198
  770   HG12  ILE 104          HG12      ILE 104  12.223  -5.290  -1.790
  771   HG13  ILE 104          HG13      ILE 104  13.506  -6.479  -1.985
  772   HG21  ILE 104          HG21      ILE 104  14.588  -7.267   0.799
  773   HG22  ILE 104          HG22      ILE 104  13.478  -8.188  -0.218
  774   HG23  ILE 104          HG23      ILE 104  13.021  -7.768   1.433
  775   HD11  ILE 104          HD11      ILE 104  10.579  -6.869  -1.695
  776   HD12  ILE 104          HD12      ILE 104  11.659  -8.118  -1.076
  777   HD13  ILE 104          HD13      ILE 104  11.728  -7.659  -2.776
  778    H    HIS 105           H        HIS 105  12.841  -4.011   2.271
  779    HA   HIS 105           HA       HIS 105  13.507  -5.563   4.532
  780    HB2  HIS 105           HB2      HIS 105  13.371  -2.588   4.081
  781    HB3  HIS 105           HB3      HIS 105  13.827  -3.271   5.637
  782    HD2  HIS 105           HD2      HIS 105  15.447  -2.200   2.431
  783    HE1  HIS 105           HE1      HIS 105  18.203  -4.835   4.226
  784    H    LEU 106           H        LEU 106  10.761  -3.396   3.896
  785    HA   LEU 106           HA       LEU 106   9.705  -3.744   6.553
  786    HB2  LEU 106           HB2      LEU 106   9.244  -2.001   4.367
  787    HB3  LEU 106           HB3      LEU 106   7.713  -2.760   4.756
  788    HG   LEU 106           HG       LEU 106   7.630  -0.883   6.087
  789   HD11  LEU 106          HD11      LEU 106   9.137  -2.369   8.151
  790   HD12  LEU 106          HD12      LEU 106   7.768  -3.194   7.402
  791   HD13  LEU 106          HD13      LEU 106   7.531  -1.644   8.212
  792   HD21  LEU 106          HD21      LEU 106  10.602  -1.198   6.427
  793   HD22  LEU 106          HD22      LEU 106   9.645  -0.058   7.372
  794   HD23  LEU 106          HD23      LEU 106   9.726   0.101   5.617
  795    H    ILE 107           H        ILE 107   9.364  -5.438   3.555
  796    HA   ILE 107           HA       ILE 107   6.815  -6.572   3.968
  797    HB   ILE 107           HB       ILE 107   8.369  -6.569   1.840
  798   HG12  ILE 107          HG12      ILE 107   7.080  -8.698   1.082
  799   HG13  ILE 107          HG13      ILE 107   6.324  -8.595   2.669
  800   HG21  ILE 107          HG21      ILE 107   9.336  -8.800   1.402
  801   HG22  ILE 107          HG22      ILE 107   9.016  -9.241   3.079
  802   HG23  ILE 107          HG23      ILE 107  10.154  -7.942   2.710
  803   HD11  ILE 107          HD11      ILE 107   5.050  -7.519   0.822
  804   HD12  ILE 107          HD12      ILE 107   6.353  -6.337   0.686
  805   HD13  ILE 107          HD13      ILE 107   5.417  -6.453   2.178
  806    H    THR 108           H        THR 108   9.846  -7.226   5.433
  807    HA   THR 108           HA       THR 108   9.348  -9.936   6.189
  808    HB   THR 108           HB       THR 108  11.279  -9.703   7.672
  809    HG1  THR 108           HG1      THR 108  11.524  -6.990   6.861
  810   HG21  THR 108          HG21      THR 108  11.921 -10.194   5.468
  811   HG22  THR 108          HG22      THR 108  12.935  -8.822   5.919
  812   HG23  THR 108          HG23      THR 108  11.520  -8.573   4.896
  813    H    ASN 109           H        ASN 109   8.049  -7.021   7.262
  814    HA   ASN 109           HA       ASN 109   7.699  -7.864  10.029
  815    HB2  ASN 109           HB2      ASN 109   8.105  -5.436   9.151
  816    HB3  ASN 109           HB3      ASN 109   6.375  -5.454   8.829
  817   HD21  ASN 109          HD21      ASN 109   5.882  -3.914  10.349
  818   HD22  ASN 109          HD22      ASN 109   6.007  -4.191  12.052
  819    H    TYR 110           H        TYR 110   6.410  -9.125   7.526
  820    HA   TYR 110           HA       TYR 110   3.582  -8.799   8.102
  821    HB2  TYR 110           HB2      TYR 110   4.006  -8.950   5.791
  822    HB3  TYR 110           HB3      TYR 110   5.131 -10.288   5.994
  823    HD1  TYR 110           HD1      TYR 110   1.498  -9.434   6.322
  824    HD2  TYR 110           HD2      TYR 110   4.420 -12.471   5.698
  825    HE1  TYR 110           HE1      TYR 110  -0.285 -11.057   5.855
  826    HE2  TYR 110           HE2      TYR 110   2.640 -14.093   5.224
  827    HH   TYR 110           HH       TYR 110   0.103 -14.278   5.922
  828    H    GLY 111           H        GLY 111   2.435 -10.073   9.386
  829    HA2  GLY 111           HA2      GLY 111   3.271 -12.836   9.852
  830    HA3  GLY 111           HA3      GLY 111   3.169 -11.778  11.253
  831    H    ALA 112           H        ALA 112   1.285 -13.107   8.562
  832    HA   ALA 112           HA       ALA 112  -1.026 -13.313  10.311
  833    HB1  ALA 112           HB1      ALA 112  -2.187 -12.316   7.998
  834    HB2  ALA 112           HB2      ALA 112  -0.795 -11.266   8.279
  835    HB3  ALA 112           HB3      ALA 112  -2.012 -11.473   9.538
  836    H    VAL 113           H        VAL 113  -2.863 -14.451   9.157
  837    HA   VAL 113           HA       VAL 113  -1.752 -16.740   7.750
  838    HB   VAL 113           HB       VAL 113  -4.123 -17.643   8.023
  839   HG11  VAL 113          HG11      VAL 113  -3.748 -17.848  10.599
  840   HG12  VAL 113          HG12      VAL 113  -2.227 -17.028  10.247
  841   HG13  VAL 113          HG13      VAL 113  -2.594 -18.572   9.480
  842   HG21  VAL 113          HG21      VAL 113  -4.477 -15.551  10.128
  843   HG22  VAL 113          HG22      VAL 113  -5.685 -16.559   9.332
  844   HG23  VAL 113          HG23      VAL 113  -4.958 -15.207   8.466
  845    H    LEU 114           H        LEU 114  -1.875 -14.316   6.259
  846    HA   LEU 114           HA       LEU 114  -2.278 -13.652   4.134
  847    HB2  LEU 114           HB2      LEU 114  -2.876 -16.456   4.062
  848    HB3  LEU 114           HB3      LEU 114  -4.009 -15.596   3.041
  849    HG   LEU 114           HG       LEU 114  -1.940 -14.487   1.989
  850   HD11  LEU 114          HD11      LEU 114   0.111 -15.828   2.110
  851   HD12  LEU 114          HD12      LEU 114  -0.632 -16.833   3.355
  852   HD13  LEU 114          HD13      LEU 114  -0.317 -15.127   3.669
  853   HD21  LEU 114          HD21      LEU 114  -3.266 -16.058   0.764
  854   HD22  LEU 114          HD22      LEU 114  -2.551 -17.415   1.634
  855   HD23  LEU 114          HD23      LEU 114  -1.567 -16.465   0.521
  856    H    SER 115           H        SER 115  -4.469 -13.771   2.492
  857    HA   SER 115           HA       SER 115  -6.664 -12.711   4.140
  858    HB2  SER 115           HB2      SER 115  -5.562 -11.505   1.585
  859    HB3  SER 115           HB3      SER 115  -7.006 -10.944   2.425
  860    HG   SER 115           HG       SER 115  -5.710 -10.403   4.201
  861    HA   PRO 116           HA       PRO 116  -9.244 -15.327   1.663
  862    HB2  PRO 116           HB2      PRO 116 -11.608 -14.011   1.806
  863    HB3  PRO 116           HB3      PRO 116 -10.922 -14.886   3.181
  864    HG2  PRO 116           HG2      PRO 116 -10.831 -11.950   2.570
  865    HG3  PRO 116           HG3      PRO 116 -11.179 -12.761   4.111
  866    HD2  PRO 116           HD2      PRO 116  -8.752 -11.717   3.552
  867    HD3  PRO 116           HD3      PRO 116  -8.946 -13.178   4.541
  868    H    SER 117           H        SER 117 -10.269 -15.483  -0.380
  869    HA   SER 117           HA       SER 117  -9.694 -13.209  -2.151
  870    HB2  SER 117           HB2      SER 117 -10.036 -16.149  -2.799
  871    HB3  SER 117           HB3      SER 117  -9.714 -14.883  -3.984
  872    HG   SER 117           HG       SER 117  -7.970 -14.941  -1.849
  873    H    GLU 118           H        GLU 118 -11.245 -12.389  -3.514
  874    HA   GLU 118           HA       GLU 118 -13.967 -13.473  -3.220
  875    HB2  GLU 118           HB2      GLU 118 -13.078 -10.585  -3.174
  876    HB3  GLU 118           HB3      GLU 118 -14.750 -11.070  -3.413
  877    HG2  GLU 118           HG2      GLU 118 -14.854 -12.051  -1.241
  878    HG3  GLU 118           HG3      GLU 118 -13.121 -11.845  -1.006
  879    H    LYS 119           H        LYS 119 -15.292 -13.378  -5.040
  880    HA   LYS 119           HA       LYS 119 -13.997 -12.502  -7.535
  881    HB2  LYS 119           HB2      LYS 119 -15.604 -15.026  -7.082
  882    HB3  LYS 119           HB3      LYS 119 -15.128 -14.429  -8.666
  883    HG2  LYS 119           HG2      LYS 119 -12.772 -14.663  -8.046
  884    HG3  LYS 119           HG3      LYS 119 -13.255 -15.269  -6.463
  885    HD2  LYS 119           HD2      LYS 119 -14.367 -17.170  -7.514
  886    HD3  LYS 119           HD3      LYS 119 -13.932 -16.553  -9.111
  887    HE2  LYS 119           HE2      LYS 119 -12.402 -18.312  -8.457
  888    HE3  LYS 119           HE3      LYS 119 -11.554 -16.768  -8.525
  889    HZ1  LYS 119           HZ1      LYS 119 -12.655 -17.428  -5.936
  890    HZ2  LYS 119           HZ2      LYS 119 -11.131 -16.816  -6.341
  891    HZ3  LYS 119           HZ3      LYS 119 -11.434 -18.476  -6.463
  892    H    SER 120           H        SER 120 -15.391 -11.726  -9.168
  893    HA   SER 120           HA       SER 120 -18.222 -11.476  -8.588
  894    HB2  SER 120           HB2      SER 120 -18.241  -9.034  -8.771
  895    HB3  SER 120           HB3      SER 120 -17.209  -9.534  -7.431
  896    HG   SER 120           HG       SER 120 -15.936  -9.273  -9.871
  897    H    TYR 121           H        TYR 121 -19.423 -10.546 -10.431
  898    HA   TYR 121           HA       TYR 121 -18.007 -10.416 -12.959
  899    HB2  TYR 121           HB2      TYR 121 -19.380 -12.119 -14.049
  900    HB3  TYR 121           HB3      TYR 121 -18.488 -12.822 -12.706
  901    HD1  TYR 121           HD1      TYR 121 -21.798 -11.962 -13.998
  902    HD2  TYR 121           HD2      TYR 121 -19.658 -13.561 -10.685
  903    HE1  TYR 121           HE1      TYR 121 -23.895 -12.864 -13.085
  904    HE2  TYR 121           HE2      TYR 121 -21.750 -14.467  -9.764
  905    HH   TYR 121           HH       TYR 121 -24.258 -15.115 -11.191
  906    H    GLN 122           H        GLN 122 -19.448  -9.714 -14.739
  907    HA   GLN 122           HA       GLN 122 -21.983  -8.544 -13.954
  908    HB2  GLN 122           HB2      GLN 122 -21.374  -6.287 -14.724
  909    HB3  GLN 122           HB3      GLN 122 -20.413  -6.781 -13.339
  910    HG2  GLN 122           HG2      GLN 122 -18.542  -7.302 -14.808
  911    HG3  GLN 122           HG3      GLN 122 -19.505  -6.845 -16.212
  912   HE21  GLN 122          HE21      GLN 122 -17.159  -5.806 -14.210
  913   HE22  GLN 122          HE22      GLN 122 -17.375  -4.098 -14.351
  914    H    GLU 123           H        GLU 123 -23.186  -7.698 -15.803
  915    HA   GLU 123           HA       GLU 123 -23.051  -9.410 -18.041
  916    HB2  GLU 123           HB2      GLU 123 -24.584  -6.857 -17.547
  917    HB3  GLU 123           HB3      GLU 123 -24.762  -7.809 -19.014
  918    HG2  GLU 123           HG2      GLU 123 -25.597  -9.678 -17.782
  919    HG3  GLU 123           HG3      GLU 123 -25.234  -8.891 -16.247
  920    H    GLY 124           H        GLY 124 -21.986  -6.077 -17.537
  921    HA2  GLY 124           HA2      GLY 124 -20.062  -5.216 -18.666
  922    HA3  GLY 124           HA3      GLY 124 -20.397  -6.311 -20.000
  Start of MODEL   12
    1    H1   SER   1           HT1      SER   1   4.335   9.883 -23.534
    2    H2   SER   1           HT2      SER   1   4.246  11.565 -23.360
    3    H3   SER   1           HT3      SER   1   3.954  10.560 -22.030
    4    HA   SER   1           HA       SER   1   6.250   9.756 -22.131
    5    HB2  SER   1           HB2      SER   1   7.320  11.928 -23.691
    6    HB3  SER   1           HB3      SER   1   7.522  10.190 -23.930
    7    HG   SER   1           HG       SER   1   5.058  10.886 -24.672
    8    H    GLU   2           H        GLU   2   4.329  12.336 -21.517
    9    HA   GLU   2           HA       GLU   2   6.333  13.557 -19.738
   10    HB2  GLU   2           HB2      GLU   2   4.076  14.971 -21.177
   11    HB3  GLU   2           HB3      GLU   2   5.162  15.717 -20.012
   12    HG2  GLU   2           HG2      GLU   2   7.055  15.275 -21.505
   13    HG3  GLU   2           HG3      GLU   2   5.954  14.550 -22.674
   14    H    PHE   3           H        PHE   3   5.643  14.132 -17.674
   15    HA   PHE   3           HA       PHE   3   2.882  13.695 -16.916
   16    HB2  PHE   3           HB2      PHE   3   3.427  12.083 -15.139
   17    HB3  PHE   3           HB3      PHE   3   3.817  11.439 -16.729
   18    HD1  PHE   3           HD1      PHE   3   5.157  12.589 -13.531
   19    HD2  PHE   3           HD2      PHE   3   6.128  11.098 -17.399
   20    HE1  PHE   3           HE1      PHE   3   7.439  12.086 -12.761
   21    HE2  PHE   3           HE2      PHE   3   8.411  10.593 -16.634
   22    HZ   PHE   3           HZ       PHE   3   9.070  11.088 -14.313
   23    H    GLY   4           H        GLY   4   2.461  14.350 -14.659
   24    HA2  GLY   4           HA2      GLY   4   3.896  16.775 -14.069
   25    HA3  GLY   4           HA3      GLY   4   2.531  16.125 -13.171
   26    H    SER   5           H        SER   5   5.125  17.271 -12.262
   27    HA   SER   5           HA       SER   5   6.281  14.936 -10.912
   28    HB2  SER   5           HB2      SER   5   7.376  17.756 -11.037
   29    HB3  SER   5           HB3      SER   5   8.216  16.319 -10.455
   30    HG   SER   5           HG       SER   5   7.244  16.006 -12.983
   31    H    MET   6           H        MET   6   4.604  14.694  -9.377
   32    HA   MET   6           HA       MET   6   4.625  16.748  -7.262
   33    HB2  MET   6           HB2      MET   6   2.310  14.977  -8.079
   34    HB3  MET   6           HB3      MET   6   2.303  16.094  -6.723
   35    HG2  MET   6           HG2      MET   6   2.623  16.867  -9.615
   36    HG3  MET   6           HG3      MET   6   1.133  16.985  -8.678
   37    HE1  MET   6           HE1      MET   6   2.885  20.006 -10.014
   38    HE2  MET   6           HE2      MET   6   1.580  20.556  -8.964
   39    HE3  MET   6           HE3      MET   6   1.358  19.125  -9.967
   40    H    ALA   7           H        ALA   7   4.856  16.027  -5.160
   41    HA   ALA   7           HA       ALA   7   4.827  13.167  -4.624
   42    HB1  ALA   7           HB1      ALA   7   7.212  14.047  -3.424
   43    HB2  ALA   7           HB2      ALA   7   7.258  14.607  -5.096
   44    HB3  ALA   7           HB3      ALA   7   7.027  12.893  -4.748
   45    H    GLY   8           H        GLY   8   4.731  12.644  -2.399
   46    HA2  GLY   8           HA2      GLY   8   3.876  14.915  -0.726
   47    HA3  GLY   8           HA3      GLY   8   3.392  13.238  -0.491
   48    H    ASN   9           H        ASN   9   4.080  13.846   1.771
   49    HA   ASN   9           HA       ASN   9   6.894  13.093   2.095
   50    HB2  ASN   9           HB2      ASN   9   6.750  15.547   2.375
   51    HB3  ASN   9           HB3      ASN   9   5.546  15.323   3.640
   52   HD21  ASN   9          HD21      ASN   9   8.889  14.704   2.755
   53   HD22  ASN   9          HD22      ASN   9   9.490  14.607   4.370
   54    H    CYS  10           H        CYS  10   6.621  11.101   2.916
   55    HA   CYS  10           HA       CYS  10   5.379  10.879   5.532
   56    HB2  CYS  10           HB2      CYS  10   3.536  10.373   3.962
   57    HB3  CYS  10           HB3      CYS  10   4.516   9.100   3.242
   58    HG   CYS  10           HG       CYS  10   4.605   7.564   5.605
   59    H    GLY  11           H        GLY  11   6.383   9.398   6.812
   60    HA2  GLY  11           HA2      GLY  11   8.707   8.044   5.657
   61    HA3  GLY  11           HA3      GLY  11   8.426   8.336   7.366
   62    H    ALA  12           H        ALA  12   9.028   6.086   7.649
   63    HA   ALA  12           HA       ALA  12   7.544   3.947   6.547
   64    HB1  ALA  12           HB1      ALA  12   8.720   2.540   8.024
   65    HB2  ALA  12           HB2      ALA  12   8.989   3.843   9.181
   66    HB3  ALA  12           HB3      ALA  12   9.839   3.845   7.634
   67    H    ARG  13           H        ARG  13   5.900   2.670   7.442
   68    HA   ARG  13           HA       ARG  13   3.871   4.056   8.791
   69    HB2  ARG  13           HB2      ARG  13   3.422   2.165   7.306
   70    HB3  ARG  13           HB3      ARG  13   4.217   1.073   8.433
   71    HG2  ARG  13           HG2      ARG  13   1.826   0.884   8.651
   72    HG3  ARG  13           HG3      ARG  13   2.501   1.597  10.117
   73    HD2  ARG  13           HD2      ARG  13   1.901   3.838   9.252
   74    HD3  ARG  13           HD3      ARG  13   1.148   3.070   7.857
   75    HE   ARG  13           HE       ARG  13  -0.643   2.480   9.172
   76   HH11  ARG  13          HH11      ARG  13  -1.944   2.634  11.029
   77   HH12  ARG  13          HH12      ARG  13  -1.252   3.182  12.519
   78   HH21  ARG  13          HH21      ARG  13   1.957   3.643  11.189
   79   HH22  ARG  13          HH22      ARG  13   0.972   3.758  12.611
   80    H    GLY  14           H        GLY  14   6.126   1.569  10.029
   81    HA2  GLY  14           HA2      GLY  14   6.685   2.547  12.456
   82    HA3  GLY  14           HA3      GLY  14   5.066   1.921  12.712
   83    H    ALA  15           H        ALA  15   7.024   0.945  14.245
   84    HA   ALA  15           HA       ALA  15   8.394  -1.318  13.270
   85    HB1  ALA  15           HB1      ALA  15   7.556  -0.698  16.099
   86    HB2  ALA  15           HB2      ALA  15   9.041  -0.152  15.316
   87    HB3  ALA  15           HB3      ALA  15   8.779  -1.871  15.608
   88    H    LEU  16           H        LEU  16   5.216  -0.963  14.778
   89    HA   LEU  16           HA       LEU  16   4.782  -3.853  14.498
   90    HB2  LEU  16           HB2      LEU  16   2.839  -3.524  15.971
   91    HB3  LEU  16           HB3      LEU  16   4.337  -3.005  16.715
   92    HG   LEU  16           HG       LEU  16   3.162  -0.748  15.425
   93   HD11  LEU  16          HD11      LEU  16   1.062  -0.579  16.645
   94   HD12  LEU  16          HD12      LEU  16   1.289  -2.206  17.285
   95   HD13  LEU  16          HD13      LEU  16   1.046  -1.963  15.553
   96   HD21  LEU  16          HD21      LEU  16   3.283   0.208  17.620
   97   HD22  LEU  16          HD22      LEU  16   4.709  -0.800  17.377
   98   HD23  LEU  16          HD23      LEU  16   3.370  -1.388  18.362
   99    H    SER  17           H        SER  17   2.653  -4.574  13.688
  100    HA   SER  17           HA       SER  17   1.894  -2.932  11.398
  101    HB2  SER  17           HB2      SER  17   0.606  -5.140  10.846
  102    HB3  SER  17           HB3      SER  17   2.362  -5.088  10.665
  103    HG   SER  17           HG       SER  17   0.943  -6.727  12.171
  104    H    ALA  18           H        ALA  18   0.318  -1.523  11.794
  105    HA   ALA  18           HA       ALA  18  -1.861  -2.189  13.611
  106    HB1  ALA  18           HB1      ALA  18  -2.547   0.163  13.270
  107    HB2  ALA  18           HB2      ALA  18  -1.200   0.366  12.149
  108    HB3  ALA  18           HB3      ALA  18  -0.889   0.005  13.848
  109    H    HIS  19           H        HIS  19  -1.186  -2.475  10.358
  110    HA   HIS  19           HA       HIS  19  -3.985  -2.240   9.534
  111    HB2  HIS  19           HB2      HIS  19  -1.431  -2.258   7.941
  112    HB3  HIS  19           HB3      HIS  19  -3.016  -2.408   7.189
  113    HD2  HIS  19           HD2      HIS  19  -0.598   0.280   8.230
  114    HE1  HIS  19           HE1      HIS  19  -4.318   2.218   7.828
  115    H    THR  20           H        THR  20  -2.699  -4.579  10.994
  116    HA   THR  20           HA       THR  20  -2.506  -6.738   9.162
  117    HB   THR  20           HB       THR  20  -3.173  -6.866  12.111
  118    HG1  THR  20           HG1      THR  20  -1.202  -6.090  12.282
  119   HG21  THR  20          HG21      THR  20  -3.555  -9.015  11.297
  120   HG22  THR  20          HG22      THR  20  -1.866  -9.085  11.803
  121   HG23  THR  20          HG23      THR  20  -2.268  -8.895  10.096
  122    H    LEU  21           H        LEU  21  -4.092  -7.654   8.018
  123    HA   LEU  21           HA       LEU  21  -6.570  -8.460   9.194
  124    HB2  LEU  21           HB2      LEU  21  -6.532  -5.895   8.058
  125    HB3  LEU  21           HB3      LEU  21  -7.312  -6.918   6.869
  126    HG   LEU  21           HG       LEU  21  -8.356  -7.405   9.535
  127   HD11  LEU  21          HD11      LEU  21  -7.882  -5.139  10.035
  128   HD12  LEU  21          HD12      LEU  21  -9.596  -5.222   9.627
  129   HD13  LEU  21          HD13      LEU  21  -8.438  -4.601   8.451
  130   HD21  LEU  21          HD21      LEU  21  -9.573  -6.514   6.922
  131   HD22  LEU  21          HD22      LEU  21 -10.491  -6.979   8.355
  132   HD23  LEU  21          HD23      LEU  21  -9.475  -8.165   7.537
  133    H    LEU  22           H        LEU  22  -7.944  -9.645   7.578
  134    HA   LEU  22           HA       LEU  22  -6.372 -11.466   6.114
  135    HB2  LEU  22           HB2      LEU  22  -8.481 -12.105   7.095
  136    HB3  LEU  22           HB3      LEU  22  -9.341 -10.964   6.082
  137    HG   LEU  22           HG       LEU  22  -8.694 -12.288   4.087
  138   HD11  LEU  22          HD11      LEU  22  -6.654 -13.293   5.160
  139   HD12  LEU  22          HD12      LEU  22  -7.674 -14.419   4.268
  140   HD13  LEU  22          HD13      LEU  22  -7.740 -14.377   6.029
  141   HD21  LEU  22          HD21      LEU  22 -10.211 -14.168   4.527
  142   HD22  LEU  22          HD22      LEU  22 -10.856 -12.637   5.122
  143   HD23  LEU  22          HD23      LEU  22 -10.152 -13.797   6.250
  144    H    PHE  23           H        PHE  23  -8.595  -8.926   4.887
  145    HA   PHE  23           HA       PHE  23  -7.758  -9.479   2.163
  146    HB2  PHE  23           HB2      PHE  23  -9.673  -7.436   3.308
  147    HB3  PHE  23           HB3      PHE  23  -9.328  -7.604   1.588
  148    HD1  PHE  23           HD1      PHE  23 -11.131  -8.939   4.428
  149    HD2  PHE  23           HD2      PHE  23  -9.989  -9.660   0.390
  150    HE1  PHE  23           HE1      PHE  23 -12.870 -10.672   4.248
  151    HE2  PHE  23           HE2      PHE  23 -11.726 -11.391   0.204
  152    HZ   PHE  23           HZ       PHE  23 -13.170 -11.898   2.133
  153    H    ASP  24           H        ASP  24  -7.282  -7.043   4.598
  154    HA   ASP  24           HA       ASP  24  -5.377  -5.674   2.841
  155    HB2  ASP  24           HB2      ASP  24  -5.547  -3.823   4.674
  156    HB3  ASP  24           HB3      ASP  24  -6.794  -3.948   3.444
  157    H    LEU  25           H        LEU  25  -4.026  -7.522   3.364
  158    HA   LEU  25           HA       LEU  25  -3.024  -8.325   5.765
  159    HB2  LEU  25           HB2      LEU  25  -1.492  -7.903   3.198
  160    HB3  LEU  25           HB3      LEU  25  -0.922  -8.861   4.552
  161    HG   LEU  25           HG       LEU  25  -3.408  -9.460   2.956
  162   HD11  LEU  25          HD11      LEU  25  -0.999 -11.185   2.870
  163   HD12  LEU  25          HD12      LEU  25  -1.001  -9.700   1.916
  164   HD13  LEU  25          HD13      LEU  25  -2.248 -10.918   1.654
  165   HD21  LEU  25          HD21      LEU  25  -2.226 -10.586   5.401
  166   HD22  LEU  25          HD22      LEU  25  -2.729 -11.762   4.188
  167   HD23  LEU  25          HD23      LEU  25  -3.895 -10.607   4.829
  168    HA   PRO  26           HA       PRO  26  -0.717  -5.438   8.159
  169    HB2  PRO  26           HB2      PRO  26   1.770  -6.837   7.355
  170    HB3  PRO  26           HB3      PRO  26   1.152  -6.473   8.963
  171    HG2  PRO  26           HG2      PRO  26   0.984  -8.931   7.649
  172    HG3  PRO  26           HG3      PRO  26   0.089  -8.454   9.099
  173    HD2  PRO  26           HD2      PRO  26  -0.958  -8.988   6.517
  174    HD3  PRO  26           HD3      PRO  26  -1.834  -8.367   7.924
  175    HA   PRO  27           HA       PRO  27   0.887  -2.044   5.896
  176    HB2  PRO  27           HB2      PRO  27   3.211  -2.138   7.768
  177    HB3  PRO  27           HB3      PRO  27   2.203  -0.764   7.285
  178    HG2  PRO  27           HG2      PRO  27   1.833  -1.927   9.625
  179    HG3  PRO  27           HG3      PRO  27   0.448  -1.408   8.649
  180    HD2  PRO  27           HD2      PRO  27   1.513  -4.154   9.111
  181    HD3  PRO  27           HD3      PRO  27  -0.158  -3.611   8.890
  182    H    ALA  28           H        ALA  28   2.709  -4.928   6.082
  183    HA   ALA  28           HA       ALA  28   5.110  -4.270   4.861
  184    HB1  ALA  28           HB1      ALA  28   5.281  -6.450   5.337
  185    HB2  ALA  28           HB2      ALA  28   4.495  -6.729   3.784
  186    HB3  ALA  28           HB3      ALA  28   3.535  -6.689   5.262
  187    H    LEU  29           H        LEU  29   1.896  -4.744   3.428
  188    HA   LEU  29           HA       LEU  29   3.089  -4.098   0.820
  189    HB2  LEU  29           HB2      LEU  29   1.504  -6.182   1.349
  190    HB3  LEU  29           HB3      LEU  29   0.267  -4.994   0.962
  191    HG   LEU  29           HG       LEU  29   1.321  -4.597  -1.218
  192   HD11  LEU  29          HD11      LEU  29   3.489  -5.080  -1.398
  193   HD12  LEU  29          HD12      LEU  29   2.996  -6.761  -1.596
  194   HD13  LEU  29          HD13      LEU  29   3.449  -6.156  -0.003
  195   HD21  LEU  29          HD21      LEU  29   1.128  -7.316  -1.750
  196   HD22  LEU  29          HD22      LEU  29  -0.170  -6.125  -1.825
  197   HD23  LEU  29          HD23      LEU  29   0.087  -7.059  -0.351
  198    H    LEU  30           H        LEU  30  -0.247  -3.583   2.005
  199    HA   LEU  30           HA       LEU  30  -0.614  -1.218   0.524
  200    HB2  LEU  30           HB2      LEU  30  -2.470  -2.606   1.317
  201    HB3  LEU  30           HB3      LEU  30  -2.080  -2.204   2.977
  202    HG   LEU  30           HG       LEU  30  -2.640   0.165   2.500
  203   HD11  LEU  30          HD11      LEU  30  -4.114   0.408   0.372
  204   HD12  LEU  30          HD12      LEU  30  -3.155  -0.952  -0.212
  205   HD13  LEU  30          HD13      LEU  30  -2.359   0.551   0.256
  206   HD21  LEU  30          HD21      LEU  30  -5.163  -0.828   1.721
  207   HD22  LEU  30          HD22      LEU  30  -4.605  -0.421   3.343
  208   HD23  LEU  30          HD23      LEU  30  -4.403  -2.061   2.729
  209    H    GLY  31           H        GLY  31   0.099  -1.580   4.017
  210    HA2  GLY  31           HA2      GLY  31  -0.081   1.154   4.636
  211    HA3  GLY  31           HA3      GLY  31   0.799  -0.043   5.573
  212    H    GLU  32           H        GLU  32   2.878  -0.748   4.021
  213    HA   GLU  32           HA       GLU  32   4.569   1.530   4.244
  214    HB2  GLU  32           HB2      GLU  32   5.214  -0.845   4.710
  215    HB3  GLU  32           HB3      GLU  32   5.238  -1.117   2.971
  216    HG2  GLU  32           HG2      GLU  32   7.469  -0.734   3.570
  217    HG3  GLU  32           HG3      GLU  32   6.922   0.773   2.838
  218    H    LEU  33           H        LEU  33   3.254  -0.232   1.428
  219    HA   LEU  33           HA       LEU  33   4.785   1.213  -0.460
  220    HB2  LEU  33           HB2      LEU  33   2.194  -0.299  -0.805
  221    HB3  LEU  33           HB3      LEU  33   3.061   0.458  -2.131
  222    HG   LEU  33           HG       LEU  33   4.191  -1.709  -0.357
  223   HD11  LEU  33          HD11      LEU  33   3.956  -3.113  -2.407
  224   HD12  LEU  33          HD12      LEU  33   2.981  -1.824  -3.111
  225   HD13  LEU  33          HD13      LEU  33   2.429  -2.652  -1.654
  226   HD21  LEU  33          HD21      LEU  33   5.528  -1.511  -2.831
  227   HD22  LEU  33          HD22      LEU  33   6.157  -1.159  -1.221
  228   HD23  LEU  33          HD23      LEU  33   5.415   0.122  -2.177
  229    H    CYS  34           H        CYS  34   1.585   1.843   0.948
  230    HA   CYS  34           HA       CYS  34   1.064   4.035  -0.799
  231    HB2  CYS  34           HB2      CYS  34  -0.853   4.497   0.518
  232    HB3  CYS  34           HB3      CYS  34  -0.689   2.745   0.491
  233    HG   CYS  34           HG       CYS  34   0.731   2.922   3.088
  234    H    ALA  35           H        ALA  35   2.752   3.691   2.239
  235    HA   ALA  35           HA       ALA  35   2.813   6.541   2.747
  236    HB1  ALA  35           HB1      ALA  35   4.664   5.198   4.402
  237    HB2  ALA  35           HB2      ALA  35   3.229   4.181   4.268
  238    HB3  ALA  35           HB3      ALA  35   3.081   5.848   4.826
  239    H    VAL  36           H        VAL  36   5.376   4.098   2.224
  240    HA   VAL  36           HA       VAL  36   7.458   5.989   2.038
  241    HB   VAL  36           HB       VAL  36   7.312   3.099   1.197
  242   HG11  VAL  36          HG11      VAL  36   9.225   5.020   0.341
  243   HG12  VAL  36          HG12      VAL  36   9.245   3.272   0.099
  244   HG13  VAL  36          HG13      VAL  36  10.004   3.973   1.529
  245   HG21  VAL  36          HG21      VAL  36   7.207   3.776   3.622
  246   HG22  VAL  36          HG22      VAL  36   8.846   4.396   3.434
  247   HG23  VAL  36          HG23      VAL  36   8.521   2.680   3.191
  248    H    LEU  37           H        LEU  37   5.611   4.352  -0.546
  249    HA   LEU  37           HA       LEU  37   7.197   5.492  -2.623
  250    HB2  LEU  37           HB2      LEU  37   4.413   4.353  -2.790
  251    HB3  LEU  37           HB3      LEU  37   5.454   4.715  -4.152
  252    HG   LEU  37           HG       LEU  37   6.016   2.637  -2.034
  253   HD11  LEU  37          HD11      LEU  37   4.750   2.546  -4.714
  254   HD12  LEU  37          HD12      LEU  37   4.375   1.638  -3.252
  255   HD13  LEU  37          HD13      LEU  37   5.783   1.206  -4.220
  256   HD21  LEU  37          HD21      LEU  37   7.763   1.947  -3.753
  257   HD22  LEU  37          HD22      LEU  37   8.105   3.393  -2.802
  258   HD23  LEU  37          HD23      LEU  37   7.531   3.545  -4.463
  259    H    ASP  38           H        ASP  38   4.646   6.678  -0.686
  260    HA   ASP  38           HA       ASP  38   3.502   8.582  -2.392
  261    HB2  ASP  38           HB2      ASP  38   2.459   8.039  -0.267
  262    HB3  ASP  38           HB3      ASP  38   3.870   8.610   0.619
  263    H    SER  39           H        SER  39   6.396   8.656  -0.415
  264    HA   SER  39           HA       SER  39   6.948  11.447  -0.913
  265    HB2  SER  39           HB2      SER  39   8.673   9.275   0.309
  266    HB3  SER  39           HB3      SER  39   9.053  10.997   0.300
  267    HG   SER  39           HG       SER  39   7.609   9.670   2.069
  268    H    CYS  40           H        CYS  40   7.064   8.863  -2.881
  269    HA   CYS  40           HA       CYS  40   9.639   8.941  -4.019
  270    HB2  CYS  40           HB2      CYS  40   8.142   7.060  -4.387
  271    HB3  CYS  40           HB3      CYS  40   7.012   8.099  -5.258
  272    HG   CYS  40           HG       CYS  40   8.308   6.509  -7.120
  273    H    ASP  41           H        ASP  41  10.496  10.024  -5.678
  274    HA   ASP  41           HA       ASP  41   8.897  12.121  -6.967
  275    HB2  ASP  41           HB2      ASP  41  10.495  12.921  -5.079
  276    HB3  ASP  41           HB3      ASP  41  11.781  12.579  -6.236
  277    H    GLY  42           H        GLY  42   9.308   9.647  -8.027
  278    HA2  GLY  42           HA2      GLY  42   9.724   9.036 -10.272
  279    HA3  GLY  42           HA3      GLY  42  10.956  10.284 -10.359
  280    H    ALA  43           H        ALA  43  11.835   9.070  -7.595
  281    HA   ALA  43           HA       ALA  43  14.003   7.575  -8.596
  282    HB1  ALA  43           HB1      ALA  43  14.539   7.100  -6.277
  283    HB2  ALA  43           HB2      ALA  43  12.930   7.621  -5.777
  284    HB3  ALA  43           HB3      ALA  43  14.062   8.788  -6.460
  285    H    LEU  44           H        LEU  44  10.970   6.551  -7.066
  286    HA   LEU  44           HA       LEU  44  11.586   3.779  -7.859
  287    HB2  LEU  44           HB2      LEU  44   9.626   4.724  -5.748
  288    HB3  LEU  44           HB3      LEU  44   9.990   3.056  -6.150
  289    HG   LEU  44           HG       LEU  44  11.969   5.010  -4.966
  290   HD11  LEU  44          HD11      LEU  44  11.779   3.521  -2.971
  291   HD12  LEU  44          HD12      LEU  44  10.379   2.770  -3.734
  292   HD13  LEU  44          HD13      LEU  44  10.339   4.482  -3.309
  293   HD21  LEU  44          HD21      LEU  44  13.239   2.832  -4.575
  294   HD22  LEU  44          HD22      LEU  44  13.215   3.469  -6.218
  295   HD23  LEU  44          HD23      LEU  44  12.161   2.126  -5.778
  296    H    GLY  45           H        GLY  45   9.606   6.465  -8.394
  297    HA2  GLY  45           HA2      GLY  45   7.944   6.846  -9.932
  298    HA3  GLY  45           HA3      GLY  45   8.165   5.197 -10.496
  299    H    TRP  46           H        TRP  46   6.161   7.326  -8.689
  300    HA   TRP  46           HA       TRP  46   4.786   5.640  -6.973
  301    HB2  TRP  46           HB2      TRP  46   2.715   7.095  -7.628
  302    HB3  TRP  46           HB3      TRP  46   4.103   7.853  -6.832
  303    HD1  TRP  46           HD1      TRP  46   2.317   7.692 -10.226
  304    HE1  TRP  46           HE1      TRP  46   3.082   9.693 -11.648
  305    HE3  TRP  46           HE3      TRP  46   5.999   9.501  -7.175
  306    HZ2  TRP  46           HZ2      TRP  46   4.986  11.771 -11.496
  307    HZ3  TRP  46           HZ3      TRP  46   7.237  11.502  -7.886
  308    HH2  TRP  46           HH2      TRP  46   6.744  12.611 -10.002
  309    H    ARG  47           H        ARG  47   4.010   6.249 -10.412
  310    HA   ARG  47           HA       ARG  47   2.195   3.994 -10.482
  311    HB2  ARG  47           HB2      ARG  47   1.820   4.584 -12.829
  312    HB3  ARG  47           HB3      ARG  47   1.608   5.976 -11.782
  313    HG2  ARG  47           HG2      ARG  47   3.948   6.662 -12.389
  314    HG3  ARG  47           HG3      ARG  47   3.937   5.362 -13.582
  315    HD2  ARG  47           HD2      ARG  47   2.008   6.378 -14.680
  316    HD3  ARG  47           HD3      ARG  47   1.986   7.661 -13.473
  317    HE   ARG  47           HE       ARG  47   3.797   8.650 -14.509
  318   HH11  ARG  47          HH11      ARG  47   5.214   8.977 -16.264
  319   HH12  ARG  47          HH12      ARG  47   5.411   7.729 -17.448
  320   HH21  ARG  47          HH21      ARG  47   3.176   5.519 -15.909
  321   HH22  ARG  47          HH22      ARG  47   4.249   5.758 -17.247
  322    H    GLY  48           H        GLY  48   5.462   4.137 -10.514
  323    HA2  GLY  48           HA2      GLY  48   6.273   2.693 -12.776
  324    HA3  GLY  48           HA3      GLY  48   7.121   2.718 -11.239
  325    H    LEU  49           H        LEU  49   5.100   1.553  -9.665
  326    HA   LEU  49           HA       LEU  49   5.481  -1.214 -10.409
  327    HB2  LEU  49           HB2      LEU  49   3.839  -0.503  -8.050
  328    HB3  LEU  49           HB3      LEU  49   5.109  -1.702  -8.213
  329    HG   LEU  49           HG       LEU  49   6.555   0.601  -8.415
  330   HD11  LEU  49          HD11      LEU  49   5.797   2.237  -6.925
  331   HD12  LEU  49          HD12      LEU  49   4.534   1.190  -6.278
  332   HD13  LEU  49          HD13      LEU  49   4.391   1.838  -7.910
  333   HD21  LEU  49          HD21      LEU  49   7.193   0.196  -6.083
  334   HD22  LEU  49          HD22      LEU  49   7.101  -1.302  -7.008
  335   HD23  LEU  49          HD23      LEU  49   5.804  -0.874  -5.893
  336    H    ALA  50           H        ALA  50   2.745   0.989  -9.822
  337    HA   ALA  50           HA       ALA  50   0.683  -0.860 -10.296
  338    HB1  ALA  50           HB1      ALA  50  -0.760   1.072 -10.572
  339    HB2  ALA  50           HB2      ALA  50   0.652   2.117 -10.729
  340    HB3  ALA  50           HB3      ALA  50   0.331   1.289  -9.204
  341    H    GLU  51           H        GLU  51   2.405   1.273 -12.526
  342    HA   GLU  51           HA       GLU  51   0.750   0.948 -14.755
  343    HB2  GLU  51           HB2      GLU  51   2.441   2.719 -14.592
  344    HB3  GLU  51           HB3      GLU  51   3.722   1.516 -14.666
  345    HG2  GLU  51           HG2      GLU  51   3.511   2.551 -16.811
  346    HG3  GLU  51           HG3      GLU  51   2.942   0.889 -16.934
  347    H    ARG  52           H        ARG  52   3.568  -0.903 -13.643
  348    HA   ARG  52           HA       ARG  52   3.775  -2.577 -15.902
  349    HB2  ARG  52           HB2      ARG  52   4.659  -2.965 -13.044
  350    HB3  ARG  52           HB3      ARG  52   5.003  -4.128 -14.319
  351    HG2  ARG  52           HG2      ARG  52   6.195  -2.361 -15.564
  352    HG3  ARG  52           HG3      ARG  52   5.912  -1.261 -14.215
  353    HD2  ARG  52           HD2      ARG  52   7.157  -2.744 -12.732
  354    HD3  ARG  52           HD3      ARG  52   7.447  -3.850 -14.078
  355    HE   ARG  52           HE       ARG  52   8.788  -1.352 -13.552
  356   HH11  ARG  52          HH11      ARG  52  10.542  -0.803 -14.896
  357   HH12  ARG  52          HH12      ARG  52  10.781  -1.657 -16.383
  358   HH21  ARG  52          HH21      ARG  52   8.002  -3.743 -15.964
  359   HH22  ARG  52          HH22      ARG  52   9.334  -3.335 -16.992
  360    H    LEU  53           H        LEU  53   1.948  -2.909 -12.874
  361    HA   LEU  53           HA       LEU  53   1.042  -5.550 -13.444
  362    HB2  LEU  53           HB2      LEU  53   1.059  -4.644 -11.160
  363    HB3  LEU  53           HB3      LEU  53  -0.163  -3.467 -11.613
  364    HG   LEU  53           HG       LEU  53  -1.764  -5.298 -12.034
  365   HD11  LEU  53          HD11      LEU  53  -0.549  -7.170 -12.633
  366   HD12  LEU  53          HD12      LEU  53  -1.025  -7.551 -10.979
  367   HD13  LEU  53          HD13      LEU  53   0.606  -6.973 -11.314
  368   HD21  LEU  53          HD21      LEU  53  -0.642  -4.553  -9.480
  369   HD22  LEU  53          HD22      LEU  53  -1.321  -6.179  -9.432
  370   HD23  LEU  53          HD23      LEU  53  -2.324  -4.818  -9.936
  371    H    SER  54           H        SER  54  -0.381  -2.335 -13.912
  372    HA   SER  54           HA       SER  54  -2.125  -3.487 -15.970
  373    HB2  SER  54           HB2      SER  54  -3.071  -1.642 -13.759
  374    HB3  SER  54           HB3      SER  54  -4.035  -2.123 -15.157
  375    HG   SER  54           HG       SER  54  -3.020  -4.304 -13.973
  376    H    SER  55           H        SER  55  -1.965  -2.340 -17.816
  377    HA   SER  55           HA       SER  55  -0.853   0.378 -17.614
  378    HB2  SER  55           HB2      SER  55  -0.762  -1.564 -19.938
  379    HB3  SER  55           HB3      SER  55  -0.056   0.051 -19.927
  380    HG   SER  55           HG       SER  55   0.818  -1.259 -17.773
  381    H    SER  56           H        SER  56  -2.371   1.883 -17.780
  382    HA   SER  56           HA       SER  56  -4.212   1.775 -20.041
  383    HB2  SER  56           HB2      SER  56  -5.107   2.243 -17.184
  384    HB3  SER  56           HB3      SER  56  -6.118   2.481 -18.610
  385    HG   SER  56           HG       SER  56  -4.980   0.041 -18.665
  386    H    TRP  57           H        TRP  57  -4.769   3.802 -20.851
  387    HA   TRP  57           HA       TRP  57  -2.990   5.933 -20.076
  388    HB2  TRP  57           HB2      TRP  57  -4.072   7.155 -21.997
  389    HB3  TRP  57           HB3      TRP  57  -3.288   5.638 -22.421
  390    HD1  TRP  57           HD1      TRP  57  -4.813   3.686 -23.351
  391    HE1  TRP  57           HE1      TRP  57  -7.251   3.607 -24.169
  392    HE3  TRP  57           HE3      TRP  57  -6.431   8.192 -21.544
  393    HZ2  TRP  57           HZ2      TRP  57  -9.553   5.237 -24.070
  394    HZ3  TRP  57           HZ3      TRP  57  -8.764   8.856 -21.954
  395    HH2  TRP  57           HH2      TRP  57 -10.292   7.408 -23.192
  396    H    LEU  58           H        LEU  58  -6.081   5.004 -19.123
  397    HA   LEU  58           HA       LEU  58  -6.911   7.729 -18.485
  398    HB2  LEU  58           HB2      LEU  58  -9.000   6.515 -17.630
  399    HB3  LEU  58           HB3      LEU  58  -8.721   6.563 -19.360
  400    HG   LEU  58           HG       LEU  58  -7.526   4.188 -18.287
  401   HD11  LEU  58          HD11      LEU  58  -9.024   4.241 -16.456
  402   HD12  LEU  58          HD12      LEU  58  -9.684   3.088 -17.616
  403   HD13  LEU  58          HD13      LEU  58 -10.378   4.704 -17.488
  404   HD21  LEU  58          HD21      LEU  58  -8.310   4.667 -20.622
  405   HD22  LEU  58          HD22      LEU  58  -9.961   4.469 -20.035
  406   HD23  LEU  58          HD23      LEU  58  -8.831   3.117 -19.963
  407    H    ASP  59           H        ASP  59  -5.819   4.795 -16.933
  408    HA   ASP  59           HA       ASP  59  -6.540   5.412 -14.287
  409    HB2  ASP  59           HB2      ASP  59  -4.389   3.630 -15.413
  410    HB3  ASP  59           HB3      ASP  59  -4.644   3.812 -13.683
  411    H    VAL  60           H        VAL  60  -3.667   6.231 -16.154
  412    HA   VAL  60           HA       VAL  60  -2.135   7.206 -14.002
  413    HB   VAL  60           HB       VAL  60  -0.767   8.353 -15.686
  414   HG11  VAL  60          HG11      VAL  60  -0.716   5.820 -15.174
  415   HG12  VAL  60          HG12      VAL  60   0.160   6.422 -16.581
  416   HG13  VAL  60          HG13      VAL  60  -1.409   5.642 -16.787
  417   HG21  VAL  60          HG21      VAL  60  -2.450   7.225 -17.878
  418   HG22  VAL  60          HG22      VAL  60  -1.321   8.580 -17.909
  419   HG23  VAL  60          HG23      VAL  60  -2.905   8.767 -17.155
  420    H    ASP  61           H        ASP  61  -4.848   8.579 -15.582
  421    HA   ASP  61           HA       ASP  61  -4.227  11.329 -15.319
  422    HB2  ASP  61           HB2      ASP  61  -6.035  10.504 -16.782
  423    HB3  ASP  61           HB3      ASP  61  -6.943   9.991 -15.361
  424    H    HIS  62           H        HIS  62  -6.001   9.062 -13.230
  425    HA   HIS  62           HA       HIS  62  -6.277  11.117 -11.218
  426    HB2  HIS  62           HB2      HIS  62  -7.485   9.417  -9.912
  427    HB3  HIS  62           HB3      HIS  62  -8.181   9.702 -11.493
  428    HD2  HIS  62           HD2      HIS  62  -6.195   6.934  -9.585
  429    HE1  HIS  62           HE1      HIS  62  -8.020   5.188 -12.963
  430    H    ILE  63           H        ILE  63  -3.948   8.754 -11.970
  431    HA   ILE  63           HA       ILE  63  -2.998   8.065  -9.412
  432    HB   ILE  63           HB       ILE  63  -1.537   8.322 -12.046
  433   HG12  ILE  63          HG12      ILE  63  -2.232   5.885 -10.393
  434   HG13  ILE  63          HG13      ILE  63  -3.230   6.493 -11.712
  435   HG21  ILE  63          HG21      ILE  63   0.407   8.326 -10.971
  436   HG22  ILE  63          HG22      ILE  63   0.001   6.732 -10.338
  437   HG23  ILE  63          HG23      ILE  63  -0.397   8.177  -9.407
  438   HD11  ILE  63          HD11      ILE  63  -0.986   4.751 -11.816
  439   HD12  ILE  63          HD12      ILE  63  -0.613   6.217 -12.720
  440   HD13  ILE  63          HD13      ILE  63  -2.048   5.273 -13.121
  441    H    GLU  64           H        GLU  64  -2.354  10.854 -11.489
  442    HA   GLU  64           HA       GLU  64  -0.430  12.060  -9.764
  443    HB2  GLU  64           HB2      GLU  64  -2.091  13.147 -12.038
  444    HB3  GLU  64           HB3      GLU  64  -0.908  14.113 -11.168
  445    HG2  GLU  64           HG2      GLU  64   0.878  12.697 -11.893
  446    HG3  GLU  64           HG3      GLU  64  -0.256  11.548 -12.601
  447    H    LYS  65           H        LYS  65  -3.875  11.938  -9.749
  448    HA   LYS  65           HA       LYS  65  -4.340  14.408  -8.387
  449    HB2  LYS  65           HB2      LYS  65  -5.956  12.126  -9.293
  450    HB3  LYS  65           HB3      LYS  65  -6.554  12.912  -7.838
  451    HG2  LYS  65           HG2      LYS  65  -7.639  13.948  -9.659
  452    HG3  LYS  65           HG3      LYS  65  -6.424  15.091  -9.089
  453    HD2  LYS  65           HD2      LYS  65  -4.919  14.386 -10.883
  454    HD3  LYS  65           HD3      LYS  65  -6.123  13.228 -11.444
  455    HE2  LYS  65           HE2      LYS  65  -7.679  15.066 -11.889
  456    HE3  LYS  65           HE3      LYS  65  -6.467  16.223 -11.341
  457    HZ1  LYS  65           HZ1      LYS  65  -5.448  16.155 -13.302
  458    HZ2  LYS  65           HZ2      LYS  65  -6.804  15.336 -13.898
  459    HZ3  LYS  65           HZ3      LYS  65  -5.458  14.465 -13.358
  460    H    GLU  66           H        GLU  66  -4.421  11.003  -7.226
  461    HA   GLU  66           HA       GLU  66  -4.695  11.993  -4.509
  462    HB2  GLU  66           HB2      GLU  66  -4.356   9.069  -5.141
  463    HB3  GLU  66           HB3      GLU  66  -5.194   9.833  -3.803
  464    HG2  GLU  66           HG2      GLU  66  -6.938  10.629  -5.316
  465    HG3  GLU  66           HG3      GLU  66  -6.114   9.854  -6.669
  466    H    VAL  67           H        VAL  67  -2.071  11.548  -6.477
  467    HA   VAL  67           HA       VAL  67  -0.243  10.189  -4.861
  468    HB   VAL  67           HB       VAL  67   0.134  10.908  -7.255
  469   HG11  VAL  67          HG11      VAL  67   0.758  13.530  -5.918
  470   HG12  VAL  67          HG12      VAL  67  -0.392  13.219  -7.221
  471   HG13  VAL  67          HG13      VAL  67   1.342  13.094  -7.525
  472   HG21  VAL  67          HG21      VAL  67   2.655  11.622  -6.566
  473   HG22  VAL  67          HG22      VAL  67   2.049   9.964  -6.556
  474   HG23  VAL  67          HG23      VAL  67   2.088  10.898  -5.061
  475    H    ASP  68           H        ASP  68  -1.354  13.517  -4.721
  476    HA   ASP  68           HA       ASP  68   0.512  14.175  -2.581
  477    HB2  ASP  68           HB2      ASP  68  -1.621  15.780  -4.002
  478    HB3  ASP  68           HB3      ASP  68  -0.725  16.399  -2.619
  479    H    GLN  69           H        GLN  69  -2.333  12.559  -2.806
  480    HA   GLN  69           HA       GLN  69  -3.369  13.499  -0.218
  481    HB2  GLN  69           HB2      GLN  69  -4.750  11.882  -2.369
  482    HB3  GLN  69           HB3      GLN  69  -5.476  12.388  -0.851
  483    HG2  GLN  69           HG2      GLN  69  -4.498  14.221  -3.030
  484    HG3  GLN  69           HG3      GLN  69  -6.180  13.804  -2.701
  485   HE21  GLN  69          HE21      GLN  69  -4.036  16.183  -2.361
  486   HE22  GLN  69          HE22      GLN  69  -4.620  16.936  -0.921
  487    H    GLY  70           H        GLY  70  -1.108  11.543  -0.742
  488    HA2  GLY  70           HA2      GLY  70  -0.520   9.888   0.909
  489    HA3  GLY  70           HA3      GLY  70  -2.207   9.412   0.968
  490    H    LYS  71           H        LYS  71  -0.903   9.936  -2.154
  491    HA   LYS  71           HA       LYS  71   0.189   8.592  -3.684
  492    HB2  LYS  71           HB2      LYS  71   1.230   7.118  -2.111
  493    HB3  LYS  71           HB3      LYS  71  -0.309   6.368  -1.715
  494    HG2  LYS  71           HG2      LYS  71   1.024   4.889  -3.093
  495    HG3  LYS  71           HG3      LYS  71  -0.424   5.402  -3.960
  496    HD2  LYS  71           HD2      LYS  71   1.497   5.432  -5.454
  497    HD3  LYS  71           HD3      LYS  71   0.924   7.078  -5.171
  498    HE2  LYS  71           HE2      LYS  71   2.823   6.493  -3.181
  499    HE3  LYS  71           HE3      LYS  71   3.501   5.964  -4.714
  500    HZ1  LYS  71           HZ1      LYS  71   2.545   8.678  -4.008
  501    HZ2  LYS  71           HZ2      LYS  71   2.891   8.210  -5.592
  502    HZ3  LYS  71           HZ3      LYS  71   4.117   8.207  -4.425
  503    H    SER  72           H        SER  72  -0.601   7.740  -5.495
  504    HA   SER  72           HA       SER  72  -3.338   6.687  -5.482
  505    HB2  SER  72           HB2      SER  72  -3.019   9.111  -6.319
  506    HB3  SER  72           HB3      SER  72  -2.283   8.370  -7.729
  507    HG   SER  72           HG       SER  72  -4.481   8.658  -8.111
  508    H    GLY  73           H        GLY  73  -0.113   6.676  -6.820
  509    HA2  GLY  73           HA2      GLY  73  -0.478   5.020  -9.030
  510    HA3  GLY  73           HA3      GLY  73   0.999   5.112  -8.069
  511    H    THR  74           H        THR  74   0.746   3.937  -5.864
  512    HA   THR  74           HA       THR  74  -0.046   1.249  -6.512
  513    HB   THR  74           HB       THR  74   0.891   1.383  -3.838
  514    HG1  THR  74           HG1      THR  74   2.638   2.684  -3.957
  515   HG21  THR  74          HG21      THR  74   1.296  -0.476  -5.338
  516   HG22  THR  74          HG22      THR  74   2.839   0.183  -4.793
  517   HG23  THR  74          HG23      THR  74   2.242   0.557  -6.410
  518    H    ARG  75           H        ARG  75  -1.010   3.811  -4.296
  519    HA   ARG  75           HA       ARG  75  -2.633   2.281  -2.585
  520    HB2  ARG  75           HB2      ARG  75  -1.888   4.619  -2.117
  521    HB3  ARG  75           HB3      ARG  75  -3.019   5.186  -3.335
  522    HG2  ARG  75           HG2      ARG  75  -4.876   4.304  -2.067
  523    HG3  ARG  75           HG3      ARG  75  -3.774   3.670  -0.849
  524    HD2  ARG  75           HD2      ARG  75  -3.037   5.952  -0.349
  525    HD3  ARG  75           HD3      ARG  75  -4.156   6.575  -1.561
  526    HE   ARG  75           HE       ARG  75  -5.594   5.013   0.268
  527   HH11  ARG  75          HH11      ARG  75  -6.840   5.994   1.905
  528   HH12  ARG  75          HH12      ARG  75  -6.494   7.622   2.383
  529   HH21  ARG  75          HH21      ARG  75  -3.854   8.018   0.117
  530   HH22  ARG  75          HH22      ARG  75  -4.791   8.782   1.355
  531    H    GLU  76           H        GLU  76  -3.504   4.146  -5.519
  532    HA   GLU  76           HA       GLU  76  -6.249   3.536  -5.423
  533    HB2  GLU  76           HB2      GLU  76  -5.388   5.361  -6.800
  534    HB3  GLU  76           HB3      GLU  76  -4.517   4.225  -7.825
  535    HG2  GLU  76           HG2      GLU  76  -7.478   3.942  -7.530
  536    HG3  GLU  76           HG3      GLU  76  -6.840   5.238  -8.537
  537    H    LEU  77           H        LEU  77  -3.530   1.886  -6.932
  538    HA   LEU  77           HA       LEU  77  -4.953  -0.044  -8.380
  539    HB2  LEU  77           HB2      LEU  77  -2.570   0.408  -8.689
  540    HB3  LEU  77           HB3      LEU  77  -2.230  -0.206  -7.085
  541    HG   LEU  77           HG       LEU  77  -2.991  -2.453  -7.819
  542   HD11  LEU  77          HD11      LEU  77  -4.427  -2.271  -9.577
  543   HD12  LEU  77          HD12      LEU  77  -2.935  -2.607 -10.454
  544   HD13  LEU  77          HD13      LEU  77  -3.529  -0.950 -10.323
  545   HD21  LEU  77          HD21      LEU  77  -0.817  -2.745  -8.127
  546   HD22  LEU  77          HD22      LEU  77  -0.618  -1.046  -8.554
  547   HD23  LEU  77          HD23      LEU  77  -1.009  -2.228  -9.803
  548    H    LEU  78           H        LEU  78  -3.647  -0.155  -5.069
  549    HA   LEU  78           HA       LEU  78  -4.562  -2.799  -4.546
  550    HB2  LEU  78           HB2      LEU  78  -3.750  -0.589  -2.648
  551    HB3  LEU  78           HB3      LEU  78  -4.022  -2.260  -2.177
  552    HG   LEU  78           HG       LEU  78  -1.873  -1.269  -4.053
  553   HD11  LEU  78          HD11      LEU  78  -1.694  -2.388  -1.264
  554   HD12  LEU  78          HD12      LEU  78  -1.434  -0.708  -1.733
  555   HD13  LEU  78          HD13      LEU  78  -0.332  -1.962  -2.299
  556   HD21  LEU  78          HD21      LEU  78  -1.250  -3.847  -3.322
  557   HD22  LEU  78          HD22      LEU  78  -1.921  -3.347  -4.873
  558   HD23  LEU  78          HD23      LEU  78  -2.989  -3.919  -3.593
  559    H    TRP  79           H        TRP  79  -5.909   0.400  -3.923
  560    HA   TRP  79           HA       TRP  79  -8.138  -0.593  -2.409
  561    HB2  TRP  79           HB2      TRP  79  -7.309   2.101  -3.396
  562    HB3  TRP  79           HB3      TRP  79  -8.952   1.855  -2.816
  563    HD1  TRP  79           HD1      TRP  79  -5.403   2.287  -1.614
  564    HE1  TRP  79           HE1      TRP  79  -5.373   2.354   0.960
  565    HE3  TRP  79           HE3      TRP  79 -10.222   0.844  -0.709
  566    HZ2  TRP  79           HZ2      TRP  79  -7.158   1.860   3.091
  567    HZ3  TRP  79           HZ3      TRP  79 -10.983   0.667   1.623
  568    HH2  TRP  79           HH2      TRP  79  -9.481   1.165   3.485
  569    H    SER  80           H        SER  80  -7.562  -0.701  -5.675
  570    HA   SER  80           HA       SER  80  -9.942   0.179  -6.841
  571    HB2  SER  80           HB2      SER  80  -8.065  -2.037  -7.678
  572    HB3  SER  80           HB3      SER  80  -9.401  -1.460  -8.675
  573    HG   SER  80           HG       SER  80  -7.500   0.355  -7.650
  574    H    TRP  81           H        TRP  81  -9.215  -2.995  -5.383
  575    HA   TRP  81           HA       TRP  81 -11.863  -3.956  -6.102
  576    HB2  TRP  81           HB2      TRP  81  -9.517  -5.201  -4.679
  577    HB3  TRP  81           HB3      TRP  81 -11.090  -5.991  -4.724
  578    HD1  TRP  81           HD1      TRP  81  -7.986  -5.470  -6.755
  579    HE1  TRP  81           HE1      TRP  81  -8.231  -6.642  -9.034
  580    HE3  TRP  81           HE3      TRP  81 -12.983  -6.549  -6.585
  581    HZ2  TRP  81           HZ2      TRP  81 -10.271  -7.861 -10.557
  582    HZ3  TRP  81           HZ3      TRP  81 -14.002  -7.720  -8.492
  583    HH2  TRP  81           HH2      TRP  81 -12.672  -8.362 -10.438
  584    H    ALA  82           H        ALA  82 -10.455  -4.620  -2.956
  585    HA   ALA  82           HA       ALA  82 -12.806  -3.359  -1.704
  586    HB1  ALA  82           HB1      ALA  82 -13.047  -5.398  -0.797
  587    HB2  ALA  82           HB2      ALA  82 -11.692  -4.953   0.242
  588    HB3  ALA  82           HB3      ALA  82 -11.409  -5.882  -1.232
  589    H    GLN  83           H        GLN  83  -9.859  -4.345  -0.087
  590    HA   GLN  83           HA       GLN  83  -9.289  -1.523   0.540
  591    HB2  GLN  83           HB2      GLN  83  -8.464  -4.005   2.076
  592    HB3  GLN  83           HB3      GLN  83  -8.096  -2.345   2.532
  593    HG2  GLN  83           HG2      GLN  83  -9.900  -2.573   3.840
  594    HG3  GLN  83           HG3      GLN  83 -10.785  -2.218   2.357
  595   HE21  GLN  83          HE21      GLN  83 -11.754  -3.688   4.593
  596   HE22  GLN  83          HE22      GLN  83 -12.105  -5.288   4.047
  597    H    LYS  84           H        LYS  84  -7.654  -4.654   0.140
  598    HA   LYS  84           HA       LYS  84  -5.695  -3.324  -1.588
  599    HB2  LYS  84           HB2      LYS  84  -4.400  -3.579   0.358
  600    HB3  LYS  84           HB3      LYS  84  -5.142  -5.119   0.765
  601    HG2  LYS  84           HG2      LYS  84  -3.916  -6.250  -0.925
  602    HG3  LYS  84           HG3      LYS  84  -3.355  -4.738  -1.620
  603    HD2  LYS  84           HD2      LYS  84  -1.596  -5.830  -0.340
  604    HD3  LYS  84           HD3      LYS  84  -2.048  -4.296   0.398
  605    HE2  LYS  84           HE2      LYS  84  -1.725  -6.128   2.032
  606    HE3  LYS  84           HE3      LYS  84  -3.344  -5.421   2.076
  607    HZ1  LYS  84           HZ1      LYS  84  -4.287  -7.322   1.349
  608    HZ2  LYS  84           HZ2      LYS  84  -2.884  -8.035   1.977
  609    HZ3  LYS  84           HZ3      LYS  84  -2.998  -7.721   0.322
  610    H    ASN  85           H        ASN  85  -7.141  -6.362  -0.509
  611    HA   ASN  85           HA       ASN  85  -7.559  -8.359  -1.509
  612    HB2  ASN  85           HB2      ASN  85  -9.083  -6.653  -2.718
  613    HB3  ASN  85           HB3      ASN  85  -7.984  -6.862  -4.079
  614   HD21  ASN  85          HD21      ASN  85  -9.257  -7.958  -5.468
  615   HD22  ASN  85          HD22      ASN  85  -9.960  -9.502  -5.139
  616    H    LYS  86           H        LYS  86  -4.830  -7.673  -1.476
  617    HA   LYS  86           HA       LYS  86  -3.882  -9.248  -3.749
  618    HB2  LYS  86           HB2      LYS  86  -3.349  -6.442  -3.317
  619    HB3  LYS  86           HB3      LYS  86  -1.855  -7.358  -3.200
  620    HG2  LYS  86           HG2      LYS  86  -1.967  -6.761  -5.436
  621    HG3  LYS  86           HG3      LYS  86  -2.564  -8.422  -5.428
  622    HD2  LYS  86           HD2      LYS  86  -4.885  -7.145  -5.107
  623    HD3  LYS  86           HD3      LYS  86  -3.996  -5.876  -5.954
  624    HE2  LYS  86           HE2      LYS  86  -4.482  -8.701  -6.894
  625    HE3  LYS  86           HE3      LYS  86  -5.175  -7.226  -7.566
  626    HZ1  LYS  86           HZ1      LYS  86  -2.858  -6.537  -8.104
  627    HZ2  LYS  86           HZ2      LYS  86  -3.395  -7.891  -8.960
  628    HZ3  LYS  86           HZ3      LYS  86  -2.333  -8.082  -7.655
  629    H    THR  87           H        THR  87  -1.493  -9.880  -3.311
  630    HA   THR  87           HA       THR  87  -1.147 -10.280  -0.419
  631    HB   THR  87           HB       THR  87  -0.151 -12.470  -0.838
  632    HG1  THR  87           HG1      THR  87  -0.550 -13.311  -3.084
  633   HG21  THR  87          HG21      THR  87  -2.144 -13.508  -0.788
  634   HG22  THR  87          HG22      THR  87  -2.630 -12.859  -2.354
  635   HG23  THR  87          HG23      THR  87  -2.822 -11.884  -0.898
  636    H    ILE  88           H        ILE  88   1.071 -10.592   0.262
  637    HA   ILE  88           HA       ILE  88   2.786  -8.617  -0.718
  638    HB   ILE  88           HB       ILE  88   3.080 -10.848   1.245
  639   HG12  ILE  88          HG12      ILE  88   3.644  -8.880   2.730
  640   HG13  ILE  88          HG13      ILE  88   3.312  -7.831   1.357
  641   HG21  ILE  88          HG21      ILE  88   5.418  -9.826   1.707
  642   HG22  ILE  88          HG22      ILE  88   5.340  -9.337   0.015
  643   HG23  ILE  88          HG23      ILE  88   5.231 -11.044   0.445
  644   HD11  ILE  88          HD11      ILE  88   1.007  -8.622   1.320
  645   HD12  ILE  88          HD12      ILE  88   1.433  -7.941   2.890
  646   HD13  ILE  88          HD13      ILE  88   1.349  -9.691   2.683
  647    H    GLY  89           H        GLY  89   2.753 -12.116  -1.302
  648    HA2  GLY  89           HA2      GLY  89   5.160 -12.266  -2.756
  649    HA3  GLY  89           HA3      GLY  89   3.818 -13.395  -2.889
  650    H    ASP  90           H        ASP  90   1.856 -11.561  -3.819
  651    HA   ASP  90           HA       ASP  90   2.343 -11.646  -6.595
  652    HB2  ASP  90           HB2      ASP  90   0.083 -11.706  -5.595
  653    HB3  ASP  90           HB3      ASP  90   0.266 -10.022  -5.112
  654    H    LEU  91           H        LEU  91   2.389  -8.918  -4.313
  655    HA   LEU  91           HA       LEU  91   3.066  -7.013  -6.357
  656    HB2  LEU  91           HB2      LEU  91   2.372  -6.933  -3.557
  657    HB3  LEU  91           HB3      LEU  91   3.766  -5.921  -3.871
  658    HG   LEU  91           HG       LEU  91   1.932  -4.468  -4.061
  659   HD11  LEU  91          HD11      LEU  91   1.964  -5.054  -6.945
  660   HD12  LEU  91          HD12      LEU  91   3.552  -4.854  -6.200
  661   HD13  LEU  91          HD13      LEU  91   2.351  -3.568  -6.076
  662   HD21  LEU  91          HD21      LEU  91   0.017  -5.728  -4.086
  663   HD22  LEU  91          HD22      LEU  91   0.601  -6.805  -5.354
  664   HD23  LEU  91          HD23      LEU  91   0.054  -5.178  -5.761
  665    H    LEU  92           H        LEU  92   4.841  -9.111  -4.261
  666    HA   LEU  92           HA       LEU  92   7.292  -7.782  -4.098
  667    HB2  LEU  92           HB2      LEU  92   6.748  -9.762  -2.774
  668    HB3  LEU  92           HB3      LEU  92   6.733 -10.746  -4.224
  669    HG   LEU  92           HG       LEU  92   9.151 -10.317  -4.522
  670   HD11  LEU  92          HD11      LEU  92   8.668  -8.535  -2.221
  671   HD12  LEU  92          HD12      LEU  92   9.821  -8.394  -3.546
  672   HD13  LEU  92          HD13      LEU  92  10.162  -9.473  -2.192
  673   HD21  LEU  92          HD21      LEU  92   8.431 -11.415  -1.808
  674   HD22  LEU  92          HD22      LEU  92   9.908 -11.747  -2.715
  675   HD23  LEU  92          HD23      LEU  92   8.352 -12.307  -3.328
  676    H    GLN  93           H        GLN  93   6.030  -9.941  -6.599
  677    HA   GLN  93           HA       GLN  93   8.376 -10.160  -8.136
  678    HB2  GLN  93           HB2      GLN  93   5.455 -10.326  -8.889
  679    HB3  GLN  93           HB3      GLN  93   6.763 -10.708 -10.002
  680    HG2  GLN  93           HG2      GLN  93   7.481 -12.535  -8.652
  681    HG3  GLN  93           HG3      GLN  93   6.380 -12.078  -7.352
  682   HE21  GLN  93          HE21      GLN  93   4.286 -12.702  -7.432
  683   HE22  GLN  93          HE22      GLN  93   3.630 -13.721  -8.665
  684    H    VAL  94           H        VAL  94   5.704  -7.832  -8.264
  685    HA   VAL  94           HA       VAL  94   6.694  -6.387 -10.512
  686    HB   VAL  94           HB       VAL  94   4.724  -5.582  -8.361
  687   HG11  VAL  94          HG11      VAL  94   5.768  -3.626  -9.447
  688   HG12  VAL  94          HG12      VAL  94   4.045  -3.766  -9.797
  689   HG13  VAL  94          HG13      VAL  94   5.235  -4.239 -11.011
  690   HG21  VAL  94          HG21      VAL  94   4.450  -7.464 -10.343
  691   HG22  VAL  94          HG22      VAL  94   3.741  -6.023 -11.072
  692   HG23  VAL  94          HG23      VAL  94   3.129  -6.627  -9.530
  693    H    LEU  95           H        LEU  95   6.868  -5.924  -7.012
  694    HA   LEU  95           HA       LEU  95   8.195  -3.452  -6.980
  695    HB2  LEU  95           HB2      LEU  95   7.693  -5.643  -5.069
  696    HB3  LEU  95           HB3      LEU  95   9.087  -4.645  -4.710
  697    HG   LEU  95           HG       LEU  95   7.645  -2.645  -4.689
  698   HD11  LEU  95          HD11      LEU  95   5.135  -3.151  -4.515
  699   HD12  LEU  95          HD12      LEU  95   5.524  -4.652  -5.357
  700   HD13  LEU  95          HD13      LEU  95   5.865  -3.101  -6.120
  701   HD21  LEU  95          HD21      LEU  95   6.158  -4.323  -2.831
  702   HD22  LEU  95          HD22      LEU  95   7.242  -2.968  -2.517
  703   HD23  LEU  95          HD23      LEU  95   7.901  -4.585  -2.765
  704    H    GLN  96           H        GLN  96   9.408  -6.759  -7.120
  705    HA   GLN  96           HA       GLN  96  12.128  -6.242  -6.700
  706    HB2  GLN  96           HB2      GLN  96  11.087  -8.499  -6.700
  707    HB3  GLN  96           HB3      GLN  96  10.902  -8.392  -8.444
  708    HG2  GLN  96           HG2      GLN  96  13.307  -8.314  -8.723
  709    HG3  GLN  96           HG3      GLN  96  13.530  -8.335  -6.973
  710   HE21  GLN  96          HE21      GLN  96  14.853 -10.211  -8.184
  711   HE22  GLN  96          HE22      GLN  96  14.094 -11.756  -8.054
  712    H    GLU  97           H        GLU  97  10.187  -6.174  -9.656
  713    HA   GLU  97           HA       GLU  97  12.307  -5.799 -11.470
  714    HB2  GLU  97           HB2      GLU  97  10.022  -6.425 -12.163
  715    HB3  GLU  97           HB3      GLU  97   9.439  -4.836 -11.678
  716    HG2  GLU  97           HG2      GLU  97   9.689  -4.876 -14.052
  717    HG3  GLU  97           HG3      GLU  97  10.921  -3.817 -13.371
  718    H    MET  98           H        MET  98  10.272  -3.476  -9.704
  719    HA   MET  98           HA       MET  98  11.518  -1.182 -10.830
  720    HB2  MET  98           HB2      MET  98   9.791  -1.518  -8.387
  721    HB3  MET  98           HB3      MET  98  10.416   0.040  -8.910
  722    HG2  MET  98           HG2      MET  98   8.528  -1.764 -10.405
  723    HG3  MET  98           HG3      MET  98   8.189  -0.178  -9.721
  724    HE1  MET  98           HE1      MET  98   9.460   1.885 -10.330
  725    HE2  MET  98           HE2      MET  98   9.881   2.302 -11.994
  726    HE3  MET  98           HE3      MET  98  11.061   1.496 -10.960
  727    H    GLY  99           H        GLY  99  12.129  -3.013  -7.838
  728    HA2  GLY  99           HA2      GLY  99  14.398  -3.101  -6.996
  729    HA3  GLY  99           HA3      GLY  99  14.653  -1.485  -7.631
  730    H    HIS 100           H        HIS 100  11.996  -2.709  -5.614
  731    HA   HIS 100           HA       HIS 100  11.850  -0.470  -3.960
  732    HB2  HIS 100           HB2      HIS 100  10.451  -1.864  -2.500
  733    HB3  HIS 100           HB3      HIS 100  10.032  -2.088  -4.191
  734    HD2  HIS 100           HD2      HIS 100  10.538  -4.207  -1.191
  735    HE1  HIS 100           HE1      HIS 100  11.557  -6.732  -4.399
  736    H    ARG 101           H        ARG 101  13.414   0.299  -2.660
  737    HA   ARG 101           HA       ARG 101  15.318  -1.493  -1.416
  738    HB2  ARG 101           HB2      ARG 101  15.048   1.506  -1.465
  739    HB3  ARG 101           HB3      ARG 101  16.265   0.686  -0.500
  740    HG2  ARG 101           HG2      ARG 101  17.295  -0.233  -2.450
  741    HG3  ARG 101           HG3      ARG 101  15.982   0.348  -3.476
  742    HD2  ARG 101           HD2      ARG 101  16.595   2.646  -3.014
  743    HD3  ARG 101           HD3      ARG 101  17.844   2.114  -1.887
  744    HE   ARG 101           HE       ARG 101  19.217   1.646  -3.666
  745   HH11  ARG 101          HH11      ARG 101  19.841   1.697  -5.855
  746   HH12  ARG 101          HH12      ARG 101  18.643   1.944  -7.082
  747   HH21  ARG 101          HH21      ARG 101  15.974   2.175  -4.829
  748   HH22  ARG 101          HH22      ARG 101  16.439   2.217  -6.498
  749    H    ARG 102           H        ARG 102  13.305   1.135  -0.081
  750    HA   ARG 102           HA       ARG 102  13.600   0.282   2.593
  751    HB2  ARG 102           HB2      ARG 102  13.027   2.604   1.974
  752    HB3  ARG 102           HB3      ARG 102  11.439   2.055   1.451
  753    HG2  ARG 102           HG2      ARG 102  11.220   2.996   3.637
  754    HG3  ARG 102           HG3      ARG 102  11.022   1.245   3.770
  755    HD2  ARG 102           HD2      ARG 102  13.313   1.016   4.532
  756    HD3  ARG 102           HD3      ARG 102  13.572   2.751   4.343
  757    HE   ARG 102           HE       ARG 102  11.429   2.502   6.049
  758   HH11  ARG 102          HH11      ARG 102  11.632   2.536   8.322
  759   HH12  ARG 102          HH12      ARG 102  13.139   2.097   9.053
  760   HH21  ARG 102          HH21      ARG 102  14.752   1.462   6.012
  761   HH22  ARG 102          HH22      ARG 102  14.918   1.483   7.735
  762    H    ALA 103           H        ALA 103  11.169  -0.400   0.159
  763    HA   ALA 103           HA       ALA 103   9.171  -1.451   1.799
  764    HB1  ALA 103           HB1      ALA 103   9.190  -0.940  -0.756
  765    HB2  ALA 103           HB2      ALA 103   8.137  -2.197  -0.108
  766    HB3  ALA 103           HB3      ALA 103   9.652  -2.633  -0.893
  767    H    ILE 104           H        ILE 104  12.154  -2.939   0.634
  768    HA   ILE 104           HA       ILE 104  11.553  -5.627   1.210
  769    HB   ILE 104           HB       ILE 104  14.203  -4.165   1.276
  770   HG12  ILE 104          HG12      ILE 104  13.157  -6.198  -0.703
  771   HG13  ILE 104          HG13      ILE 104  13.025  -4.457  -0.925
  772   HG21  ILE 104          HG21      ILE 104  13.628  -6.665   2.451
  773   HG22  ILE 104          HG22      ILE 104  15.206  -5.919   2.195
  774   HG23  ILE 104          HG23      ILE 104  14.528  -6.989   0.970
  775   HD11  ILE 104          HD11      ILE 104  15.068  -4.368  -1.758
  776   HD12  ILE 104          HD12      ILE 104  15.142  -6.127  -1.665
  777   HD13  ILE 104          HD13      ILE 104  15.736  -5.148  -0.323
  778    H    HIS 105           H        HIS 105  12.784  -3.005   3.204
  779    HA   HIS 105           HA       HIS 105  13.415  -4.432   5.526
  780    HB2  HIS 105           HB2      HIS 105  14.001  -2.047   5.009
  781    HB3  HIS 105           HB3      HIS 105  12.334  -1.609   5.355
  782    HD2  HIS 105           HD2      HIS 105  15.644  -2.160   7.134
  783    HE1  HIS 105           HE1      HIS 105  12.749  -1.689  10.157
  784    H    LEU 106           H        LEU 106  10.353  -2.811   4.633
  785    HA   LEU 106           HA       LEU 106   9.083  -3.775   7.047
  786    HB2  LEU 106           HB2      LEU 106   8.671  -1.619   5.352
  787    HB3  LEU 106           HB3      LEU 106   7.265  -2.636   5.105
  788    HG   LEU 106           HG       LEU 106   6.992  -0.873   6.860
  789   HD11  LEU 106          HD11      LEU 106   6.212  -2.620   8.649
  790   HD12  LEU 106          HD12      LEU 106   6.572  -3.771   7.361
  791   HD13  LEU 106          HD13      LEU 106   5.395  -2.485   7.093
  792   HD21  LEU 106          HD21      LEU 106   9.464  -1.556   7.694
  793   HD22  LEU 106          HD22      LEU 106   8.477  -2.474   8.832
  794   HD23  LEU 106          HD23      LEU 106   8.278  -0.726   8.703
  795    H    ILE 107           H        ILE 107   9.213  -4.829   3.715
  796    HA   ILE 107           HA       ILE 107   6.802  -6.276   3.654
  797    HB   ILE 107           HB       ILE 107   8.336  -5.746   1.683
  798   HG12  ILE 107          HG12      ILE 107   7.367  -8.598   1.759
  799   HG13  ILE 107          HG13      ILE 107   6.266  -7.224   1.697
  800   HG21  ILE 107          HG21      ILE 107  10.360  -6.809   2.710
  801   HG22  ILE 107          HG22      ILE 107  10.011  -7.323   1.058
  802   HG23  ILE 107          HG23      ILE 107   9.607  -8.378   2.413
  803   HD11  ILE 107          HD11      ILE 107   8.319  -7.038  -0.329
  804   HD12  ILE 107          HD12      ILE 107   6.563  -6.982  -0.486
  805   HD13  ILE 107          HD13      ILE 107   7.396  -8.537  -0.453
  806    H    THR 108           H        THR 108   9.729  -6.905   5.317
  807    HA   THR 108           HA       THR 108   9.483  -9.733   5.567
  808    HB   THR 108           HB       THR 108  11.146  -9.548   7.361
  809    HG1  THR 108           HG1      THR 108  11.239  -6.743   6.992
  810   HG21  THR 108          HG21      THR 108  12.961  -8.531   6.059
  811   HG22  THR 108          HG22      THR 108  11.776  -7.782   4.989
  812   HG23  THR 108          HG23      THR 108  11.929  -9.538   5.046
  813    H    ASN 109           H        ASN 109   7.702  -7.189   6.890
  814    HA   ASN 109           HA       ASN 109   7.167  -8.224   9.485
  815    HB2  ASN 109           HB2      ASN 109   6.776  -5.872   8.904
  816    HB3  ASN 109           HB3      ASN 109   5.529  -6.351   7.759
  817   HD21  ASN 109          HD21      ASN 109   6.399  -6.410  11.177
  818   HD22  ASN 109          HD22      ASN 109   4.777  -6.390  11.768
  819    H    TYR 110           H        TYR 110   5.882  -8.924   6.325
  820    HA   TYR 110           HA       TYR 110   3.582 -10.348   7.384
  821    HB2  TYR 110           HB2      TYR 110   3.349  -9.138   5.262
  822    HB3  TYR 110           HB3      TYR 110   4.642 -10.098   4.555
  823    HD1  TYR 110           HD1      TYR 110   1.138 -10.197   5.752
  824    HD2  TYR 110           HD2      TYR 110   4.230 -12.288   3.701
  825    HE1  TYR 110           HE1      TYR 110  -0.496 -11.857   4.983
  826    HE2  TYR 110           HE2      TYR 110   2.593 -13.947   2.922
  827    HH   TYR 110           HH       TYR 110  -0.190 -14.518   4.198
  828    H    GLY 111           H        GLY 111   3.980 -12.250   8.346
  829    HA2  GLY 111           HA2      GLY 111   5.546 -14.235   6.858
  830    HA3  GLY 111           HA3      GLY 111   6.013 -13.886   8.517
  831    H    ALA 112           H        ALA 112   2.660 -13.779   7.662
  832    HA   ALA 112           HA       ALA 112   2.178 -16.506   8.541
  833    HB1  ALA 112           HB1      ALA 112   1.158 -14.120  10.079
  834    HB2  ALA 112           HB2      ALA 112   2.247 -15.380  10.663
  835    HB3  ALA 112           HB3      ALA 112   0.567 -15.768  10.290
  836    H    VAL 113           H        VAL 113  -0.078 -17.150   8.256
  837    HA   VAL 113           HA       VAL 113  -1.535 -15.419   6.375
  838    HB   VAL 113           HB       VAL 113  -2.287 -17.436   5.154
  839   HG11  VAL 113          HG11      VAL 113   0.477 -16.470   5.233
  840   HG12  VAL 113          HG12      VAL 113  -0.620 -16.663   3.867
  841   HG13  VAL 113          HG13      VAL 113   0.283 -18.049   4.477
  842   HG21  VAL 113          HG21      VAL 113  -0.135 -19.060   6.428
  843   HG22  VAL 113          HG22      VAL 113  -1.617 -19.581   5.623
  844   HG23  VAL 113          HG23      VAL 113  -1.686 -18.907   7.253
  845    H    LEU 114           H        LEU 114  -3.851 -15.776   6.306
  846    HA   LEU 114           HA       LEU 114  -4.883 -16.889   8.829
  847    HB2  LEU 114           HB2      LEU 114  -5.983 -14.585   7.216
  848    HB3  LEU 114           HB3      LEU 114  -6.698 -15.232   8.678
  849    HG   LEU 114           HG       LEU 114  -3.993 -13.897   8.512
  850   HD11  LEU 114          HD11      LEU 114  -6.713 -12.915   9.293
  851   HD12  LEU 114          HD12      LEU 114  -5.521 -12.170   8.227
  852   HD13  LEU 114          HD13      LEU 114  -5.254 -12.191   9.971
  853   HD21  LEU 114          HD21      LEU 114  -4.296 -13.877  11.038
  854   HD22  LEU 114          HD22      LEU 114  -3.897 -15.426  10.297
  855   HD23  LEU 114          HD23      LEU 114  -5.557 -15.085  10.788
  856    H    SER 115           H        SER 115  -6.687 -18.189   8.756
  857    HA   SER 115           HA       SER 115  -7.541 -19.005   6.062
  858    HB2  SER 115           HB2      SER 115  -7.660 -20.557   8.662
  859    HB3  SER 115           HB3      SER 115  -8.177 -21.155   7.085
  860    HG   SER 115           HG       SER 115  -5.612 -20.150   7.154
  861    HA   PRO 116           HA       PRO 116 -11.411 -17.112   7.384
  862    HB2  PRO 116           HB2      PRO 116 -12.558 -17.023   4.953
  863    HB3  PRO 116           HB3      PRO 116 -11.275 -15.901   5.424
  864    HG2  PRO 116           HG2      PRO 116 -11.110 -18.377   3.750
  865    HG3  PRO 116           HG3      PRO 116 -10.325 -16.807   3.503
  866    HD2  PRO 116           HD2      PRO 116  -9.070 -18.984   4.593
  867    HD3  PRO 116           HD3      PRO 116  -8.607 -17.303   4.933
  868    H    SER 117           H        SER 117 -11.432 -19.516   8.326
  869    HA   SER 117           HA       SER 117 -13.317 -21.220   6.899
  870    HB2  SER 117           HB2      SER 117 -11.887 -21.618   9.540
  871    HB3  SER 117           HB3      SER 117 -12.904 -22.820   8.745
  872    HG   SER 117           HG       SER 117 -11.439 -22.802   6.997
  873    H    GLU 118           H        GLU 118 -13.542 -18.627   8.938
  874    HA   GLU 118           HA       GLU 118 -15.664 -19.489  10.649
  875    HB2  GLU 118           HB2      GLU 118 -14.725 -16.713   9.899
  876    HB3  GLU 118           HB3      GLU 118 -15.931 -17.054  11.131
  877    HG2  GLU 118           HG2      GLU 118 -14.106 -16.859  12.459
  878    HG3  GLU 118           HG3      GLU 118 -13.992 -18.577  12.090
  879    H    LYS 119           H        LYS 119 -17.856 -19.202  10.444
  880    HA   LYS 119           HA       LYS 119 -18.807 -18.148   7.864
  881    HB2  LYS 119           HB2      LYS 119 -19.803 -20.598   9.335
  882    HB3  LYS 119           HB3      LYS 119 -20.593 -19.893   7.933
  883    HG2  LYS 119           HG2      LYS 119 -18.602 -20.333   6.585
  884    HG3  LYS 119           HG3      LYS 119 -17.810 -21.043   7.992
  885    HD2  LYS 119           HD2      LYS 119 -19.536 -22.768   8.102
  886    HD3  LYS 119           HD3      LYS 119 -20.352 -22.050   6.712
  887    HE2  LYS 119           HE2      LYS 119 -19.037 -23.955   6.003
  888    HE3  LYS 119           HE3      LYS 119 -18.350 -22.471   5.346
  889    HZ1  LYS 119           HZ1      LYS 119 -16.795 -22.531   7.317
  890    HZ2  LYS 119           HZ2      LYS 119 -16.547 -23.720   6.140
  891    HZ3  LYS 119           HZ3      LYS 119 -17.328 -24.114   7.587
  892    H    SER 120           H        SER 120 -20.798 -17.072   7.892
  893    HA   SER 120           HA       SER 120 -21.912 -16.521  10.558
  894    HB2  SER 120           HB2      SER 120 -21.467 -14.520   8.325
  895    HB3  SER 120           HB3      SER 120 -22.304 -14.180   9.838
  896    HG   SER 120           HG       SER 120 -19.880 -15.309  10.279
  897    H    TYR 121           H        TYR 121 -24.147 -16.230  10.668
  898    HA   TYR 121           HA       TYR 121 -25.632 -16.770   8.186
  899    HB2  TYR 121           HB2      TYR 121 -26.183 -17.960  10.916
  900    HB3  TYR 121           HB3      TYR 121 -27.218 -18.151   9.506
  901    HD1  TYR 121           HD1      TYR 121 -24.199 -19.269  11.188
  902    HD2  TYR 121           HD2      TYR 121 -26.428 -19.490   7.570
  903    HE1  TYR 121           HE1      TYR 121 -22.907 -21.252  10.518
  904    HE2  TYR 121           HE2      TYR 121 -25.143 -21.474   6.893
  905    HH   TYR 121           HH       TYR 121 -23.679 -23.384   8.590
  906    H    GLN 122           H        GLN 122 -27.623 -15.758   7.974
  907    HA   GLN 122           HA       GLN 122 -27.926 -13.265   9.265
  908    HB2  GLN 122           HB2      GLN 122 -29.815 -14.860   7.532
  909    HB3  GLN 122           HB3      GLN 122 -30.166 -13.235   8.102
  910    HG2  GLN 122           HG2      GLN 122 -27.832 -14.016   6.369
  911    HG3  GLN 122           HG3      GLN 122 -29.314 -13.236   5.817
  912   HE21  GLN 122          HE21      GLN 122 -26.273 -12.563   6.198
  913   HE22  GLN 122          HE22      GLN 122 -26.333 -10.944   6.794
  914    H    GLU 123           H        GLU 123 -29.495 -16.389   9.736
  915    HA   GLU 123           HA       GLU 123 -30.670 -15.338  12.220
  916    HB2  GLU 123           HB2      GLU 123 -31.944 -17.203  10.210
  917    HB3  GLU 123           HB3      GLU 123 -32.565 -16.968  11.835
  918    HG2  GLU 123           HG2      GLU 123 -33.008 -14.648  11.393
  919    HG3  GLU 123           HG3      GLU 123 -32.234 -14.764   9.814
  920    H    GLY 124           H        GLY 124 -30.695 -16.752  13.987
  921    HA2  GLY 124           HA2      GLY 124 -29.918 -19.482  13.806
  922    HA3  GLY 124           HA3      GLY 124 -28.557 -18.480  14.291
  Start of MODEL   13
    1    H1   SER   1           HT1      SER   1  25.870  -2.318 -14.098
    2    H2   SER   1           HT2      SER   1  25.673  -3.792 -14.903
    3    H3   SER   1           HT3      SER   1  24.328  -3.000 -14.247
    4    HA   SER   1           HA       SER   1  25.960  -2.202 -16.581
    5    HB2  SER   1           HB2      SER   1  23.058  -2.115 -16.816
    6    HB3  SER   1           HB3      SER   1  24.239  -2.971 -17.811
    7    HG   SER   1           HG       SER   1  24.082  -4.168 -15.434
    8    H    GLU   2           H        GLU   2  24.520  -1.042 -13.807
    9    HA   GLU   2           HA       GLU   2  23.971   1.007 -13.002
   10    HB2  GLU   2           HB2      GLU   2  25.744   1.841 -15.296
   11    HB3  GLU   2           HB3      GLU   2  25.106   2.974 -14.113
   12    HG2  GLU   2           HG2      GLU   2  26.279   1.853 -12.334
   13    HG3  GLU   2           HG3      GLU   2  26.823   0.595 -13.439
   14    H    PHE   3           H        PHE   3  21.889  -0.015 -14.348
   15    HA   PHE   3           HA       PHE   3  20.874   1.554 -16.460
   16    HB2  PHE   3           HB2      PHE   3  19.585  -0.290 -14.465
   17    HB3  PHE   3           HB3      PHE   3  18.608   0.633 -15.601
   18    HD1  PHE   3           HD1      PHE   3  20.377  -2.369 -15.076
   19    HD2  PHE   3           HD2      PHE   3  19.271   0.408 -18.105
   20    HE1  PHE   3           HE1      PHE   3  20.727  -4.102 -16.788
   21    HE2  PHE   3           HE2      PHE   3  19.619  -1.320 -19.823
   22    HZ   PHE   3           HZ       PHE   3  20.347  -3.578 -19.165
   23    H    GLY   4           H        GLY   4  20.560   1.833 -12.954
   24    HA2  GLY   4           HA2      GLY   4  20.138   3.768 -11.726
   25    HA3  GLY   4           HA3      GLY   4  19.838   4.622 -13.230
   26    H    SER   5           H        SER   5  18.061   1.832 -13.291
   27    HA   SER   5           HA       SER   5  15.577   3.131 -13.140
   28    HB2  SER   5           HB2      SER   5  16.255   0.186 -12.963
   29    HB3  SER   5           HB3      SER   5  14.622   0.824 -13.165
   30    HG   SER   5           HG       SER   5  15.270   1.723 -15.136
   31    H    MET   6           H        MET   6  17.358   1.224 -10.752
   32    HA   MET   6           HA       MET   6  15.211   1.494  -8.813
   33    HB2  MET   6           HB2      MET   6  16.520  -0.616  -9.003
   34    HB3  MET   6           HB3      MET   6  17.956   0.259  -8.492
   35    HG2  MET   6           HG2      MET   6  16.910   0.740  -6.345
   36    HG3  MET   6           HG3      MET   6  15.457  -0.120  -6.854
   37    HE1  MET   6           HE1      MET   6  19.075  -0.101  -6.325
   38    HE2  MET   6           HE2      MET   6  19.532  -1.668  -6.995
   39    HE3  MET   6           HE3      MET   6  19.345  -1.474  -5.252
   40    H    ALA   7           H        ALA   7  15.319   3.848  -8.807
   41    HA   ALA   7           HA       ALA   7  17.574   5.293  -7.931
   42    HB1  ALA   7           HB1      ALA   7  15.873   6.506  -9.024
   43    HB2  ALA   7           HB2      ALA   7  15.860   7.069  -7.352
   44    HB3  ALA   7           HB3      ALA   7  14.635   5.926  -7.909
   45    H    GLY   8           H        GLY   8  14.861   3.870  -6.168
   46    HA2  GLY   8           HA2      GLY   8  14.959   3.045  -3.970
   47    HA3  GLY   8           HA3      GLY   8  16.452   3.943  -3.726
   48    H    ASN   9           H        ASN   9  14.506   3.948  -1.790
   49    HA   ASN   9           HA       ASN   9  13.961   6.762  -1.564
   50    HB2  ASN   9           HB2      ASN   9  11.993   5.722  -2.873
   51    HB3  ASN   9           HB3      ASN   9  11.558   4.959  -1.346
   52   HD21  ASN   9          HD21      ASN   9   9.633   6.099  -1.203
   53   HD22  ASN   9          HD22      ASN   9   9.584   7.782  -0.822
   54    H    CYS  10           H        CYS  10  13.435   7.379   0.593
   55    HA   CYS  10           HA       CYS  10  13.781   5.214   2.564
   56    HB2  CYS  10           HB2      CYS  10  14.874   8.033   2.697
   57    HB3  CYS  10           HB3      CYS  10  14.979   6.850   3.995
   58    HG   CYS  10           HG       CYS  10  16.205   5.371   1.402
   59    H    GLY  11           H        GLY  11  12.584   5.326   4.457
   60    HA2  GLY  11           HA2      GLY  11  11.086   7.504   5.361
   61    HA3  GLY  11           HA3      GLY  11  10.053   6.557   4.300
   62    H    ALA  12           H        ALA  12   9.089   6.685   6.710
   63    HA   ALA  12           HA       ALA  12   9.328   3.989   7.707
   64    HB1  ALA  12           HB1      ALA  12  11.149   5.148   8.912
   65    HB2  ALA  12           HB2      ALA  12   9.880   4.572   9.992
   66    HB3  ALA  12           HB3      ALA  12   9.967   6.281   9.566
   67    H    ARG  13           H        ARG  13   7.551   3.397   9.061
   68    HA   ARG  13           HA       ARG  13   5.386   5.394   9.073
   69    HB2  ARG  13           HB2      ARG  13   4.904   3.572   7.518
   70    HB3  ARG  13           HB3      ARG  13   5.163   2.388   8.791
   71    HG2  ARG  13           HG2      ARG  13   2.801   2.699   8.424
   72    HG3  ARG  13           HG3      ARG  13   3.240   3.315  10.018
   73    HD2  ARG  13           HD2      ARG  13   3.308   5.596   9.099
   74    HD3  ARG  13           HD3      ARG  13   2.830   4.967   7.524
   75    HE   ARG  13           HE       ARG  13   1.145   5.324   9.854
   76   HH11  ARG  13          HH11      ARG  13  -1.092   5.065   9.550
   77   HH12  ARG  13          HH12      ARG  13  -1.682   4.358   8.084
   78   HH21  ARG  13          HH21      ARG  13   1.495   3.910   6.686
   79   HH22  ARG  13          HH22      ARG  13  -0.209   3.707   6.448
   80    H    GLY  14           H        GLY  14   5.947   2.250  10.704
   81    HA2  GLY  14           HA2      GLY  14   6.135   3.497  13.284
   82    HA3  GLY  14           HA3      GLY  14   4.572   2.739  13.016
   83    H    ALA  15           H        ALA  15   6.466   2.015  15.011
   84    HA   ALA  15           HA       ALA  15   7.993  -0.250  14.312
   85    HB1  ALA  15           HB1      ALA  15   8.111  -0.680  16.718
   86    HB2  ALA  15           HB2      ALA  15   6.847   0.520  16.992
   87    HB3  ALA  15           HB3      ALA  15   8.411   1.017  16.345
   88    H    LEU  16           H        LEU  16   4.669   0.085  15.459
   89    HA   LEU  16           HA       LEU  16   4.327  -2.826  15.206
   90    HB2  LEU  16           HB2      LEU  16   2.599  -0.827  16.666
   91    HB3  LEU  16           HB3      LEU  16   2.318  -2.555  16.593
   92    HG   LEU  16           HG       LEU  16   4.701  -1.226  17.894
   93   HD11  LEU  16          HD11      LEU  16   2.323  -2.603  19.136
   94   HD12  LEU  16          HD12      LEU  16   2.590  -0.860  19.099
   95   HD13  LEU  16          HD13      LEU  16   3.697  -1.902  19.992
   96   HD21  LEU  16          HD21      LEU  16   4.988  -3.568  18.843
   97   HD22  LEU  16          HD22      LEU  16   5.424  -3.338  17.150
   98   HD23  LEU  16          HD23      LEU  16   3.891  -4.103  17.571
   99    H    SER  17           H        SER  17   2.557  -3.672  14.068
  100    HA   SER  17           HA       SER  17   1.754  -2.080  11.806
  101    HB2  SER  17           HB2      SER  17   0.455  -4.300  11.326
  102    HB3  SER  17           HB3      SER  17   2.216  -4.275  11.207
  103    HG   SER  17           HG       SER  17   0.601  -5.648  12.928
  104    H    ALA  18           H        ALA  18   0.167  -0.647  12.024
  105    HA   ALA  18           HA       ALA  18  -2.039  -1.111  13.864
  106    HB1  ALA  18           HB1      ALA  18  -1.545   1.270  12.079
  107    HB2  ALA  18           HB2      ALA  18  -0.922   1.104  13.721
  108    HB3  ALA  18           HB3      ALA  18  -2.662   1.173  13.440
  109    H    HIS  19           H        HIS  19  -1.341  -1.758  10.672
  110    HA   HIS  19           HA       HIS  19  -4.144  -1.644   9.820
  111    HB2  HIS  19           HB2      HIS  19  -1.593  -1.864   8.221
  112    HB3  HIS  19           HB3      HIS  19  -3.193  -2.052   7.515
  113    HD2  HIS  19           HD2      HIS  19  -0.685   0.663   8.198
  114    HE1  HIS  19           HE1      HIS  19  -4.357   2.652   7.643
  115    H    THR  20           H        THR  20  -2.822  -3.750  11.559
  116    HA   THR  20           HA       THR  20  -2.561  -6.123  10.032
  117    HB   THR  20           HB       THR  20  -3.307  -5.918  12.958
  118    HG1  THR  20           HG1      THR  20  -1.402  -4.950  13.035
  119   HG21  THR  20          HG21      THR  20  -2.338  -8.096  13.181
  120   HG22  THR  20          HG22      THR  20  -1.768  -8.075  11.514
  121   HG23  THR  20          HG23      THR  20  -3.496  -8.165  11.852
  122    H    LEU  21           H        LEU  21  -4.134  -7.067   8.910
  123    HA   LEU  21           HA       LEU  21  -6.556  -7.941  10.134
  124    HB2  LEU  21           HB2      LEU  21  -6.631  -5.416   8.843
  125    HB3  LEU  21           HB3      LEU  21  -7.469  -6.551   7.802
  126    HG   LEU  21           HG       LEU  21  -8.294  -6.841  10.573
  127   HD11  LEU  21          HD11      LEU  21  -9.589  -4.686  10.582
  128   HD12  LEU  21          HD12      LEU  21  -8.537  -4.137   9.277
  129   HD13  LEU  21          HD13      LEU  21  -7.853  -4.532  10.855
  130   HD21  LEU  21          HD21      LEU  21  -9.650  -6.309   7.942
  131   HD22  LEU  21          HD22      LEU  21 -10.533  -6.434   9.462
  132   HD23  LEU  21          HD23      LEU  21  -9.608  -7.811   8.867
  133    H    LEU  22           H        LEU  22  -8.003  -8.998   8.290
  134    HA   LEU  22           HA       LEU  22  -6.222 -10.784   6.899
  135    HB2  LEU  22           HB2      LEU  22  -9.030 -10.748   7.665
  136    HB3  LEU  22           HB3      LEU  22  -8.779 -11.406   6.061
  137    HG   LEU  22           HG       LEU  22  -7.135 -13.014   7.029
  138   HD11  LEU  22          HD11      LEU  22  -8.162 -12.612   9.752
  139   HD12  LEU  22          HD12      LEU  22  -7.059 -11.365   9.172
  140   HD13  LEU  22          HD13      LEU  22  -6.548 -13.053   9.197
  141   HD21  LEU  22          HD21      LEU  22  -8.752 -14.538   7.619
  142   HD22  LEU  22          HD22      LEU  22  -9.709 -13.341   6.747
  143   HD23  LEU  22          HD23      LEU  22  -9.704 -13.351   8.509
  144    H    PHE  23           H        PHE  23  -8.941  -8.730   5.747
  145    HA   PHE  23           HA       PHE  23  -8.222  -9.098   3.005
  146    HB2  PHE  23           HB2      PHE  23 -10.127  -7.204   4.381
  147    HB3  PHE  23           HB3      PHE  23  -9.871  -7.185   2.637
  148    HD1  PHE  23           HD1      PHE  23 -11.377  -8.953   5.436
  149    HD2  PHE  23           HD2      PHE  23 -10.563  -9.084   1.259
  150    HE1  PHE  23           HE1      PHE  23 -13.030 -10.756   5.174
  151    HE2  PHE  23           HE2      PHE  23 -12.217 -10.884   0.989
  152    HZ   PHE  23           HZ       PHE  23 -13.453 -11.723   2.948
  153    H    ASP  24           H        ASP  24  -7.619  -6.673   5.413
  154    HA   ASP  24           HA       ASP  24  -5.856  -5.247   3.552
  155    HB2  ASP  24           HB2      ASP  24  -5.988  -3.370   5.325
  156    HB3  ASP  24           HB3      ASP  24  -7.351  -3.586   4.233
  157    H    LEU  25           H        LEU  25  -4.446  -7.069   4.044
  158    HA   LEU  25           HA       LEU  25  -3.335  -7.810   6.421
  159    HB2  LEU  25           HB2      LEU  25  -1.965  -7.445   3.759
  160    HB3  LEU  25           HB3      LEU  25  -1.268  -8.319   5.110
  161    HG   LEU  25           HG       LEU  25  -3.855  -9.086   3.752
  162   HD11  LEU  25          HD11      LEU  25  -2.342  -9.557   2.099
  163   HD12  LEU  25          HD12      LEU  25  -2.290 -11.053   3.029
  164   HD13  LEU  25          HD13      LEU  25  -1.021  -9.845   3.230
  165   HD21  LEU  25          HD21      LEU  25  -3.791  -9.877   6.012
  166   HD22  LEU  25          HD22      LEU  25  -2.132 -10.450   5.819
  167   HD23  LEU  25          HD23      LEU  25  -3.445 -11.237   4.944
  168    HA   PRO  26           HA       PRO  26  -0.952  -4.806   8.616
  169    HB2  PRO  26           HB2      PRO  26   1.604  -6.025   8.024
  170    HB3  PRO  26           HB3      PRO  26   0.703  -6.026   9.538
  171    HG2  PRO  26           HG2      PRO  26   0.843  -8.082   7.447
  172    HG3  PRO  26           HG3      PRO  26   0.357  -8.235   9.143
  173    HD2  PRO  26           HD2      PRO  26  -1.414  -8.430   7.125
  174    HD3  PRO  26           HD3      PRO  26  -1.848  -7.700   8.686
  175    HA   PRO  27           HA       PRO  27   0.659  -1.531   6.201
  176    HB2  PRO  27           HB2      PRO  27   3.099  -1.663   7.913
  177    HB3  PRO  27           HB3      PRO  27   2.106  -0.267   7.465
  178    HG2  PRO  27           HG2      PRO  27   1.859  -1.369   9.855
  179    HG3  PRO  27           HG3      PRO  27   0.429  -0.817   8.971
  180    HD2  PRO  27           HD2      PRO  27   1.420  -3.592   9.424
  181    HD3  PRO  27           HD3      PRO  27  -0.242  -2.991   9.297
  182    H    ALA  28           H        ALA  28   2.379  -4.476   6.306
  183    HA   ALA  28           HA       ALA  28   4.709  -3.915   4.905
  184    HB1  ALA  28           HB1      ALA  28   3.039  -6.285   5.378
  185    HB2  ALA  28           HB2      ALA  28   4.789  -6.088   5.483
  186    HB3  ALA  28           HB3      ALA  28   4.022  -6.354   3.916
  187    H    LEU  29           H        LEU  29   1.383  -4.324   3.721
  188    HA   LEU  29           HA       LEU  29   2.392  -3.744   1.018
  189    HB2  LEU  29           HB2      LEU  29   0.764  -5.766   1.764
  190    HB3  LEU  29           HB3      LEU  29  -0.427  -4.552   1.317
  191    HG   LEU  29           HG       LEU  29   0.541  -4.367  -0.904
  192   HD11  LEU  29          HD11      LEU  29   2.686  -4.871  -1.189
  193   HD12  LEU  29          HD12      LEU  29   2.250  -6.575  -1.073
  194   HD13  LEU  29          HD13      LEU  29   2.753  -5.697   0.369
  195   HD21  LEU  29          HD21      LEU  29   0.391  -7.130  -1.210
  196   HD22  LEU  29          HD22      LEU  29  -0.927  -5.968  -1.361
  197   HD23  LEU  29          HD23      LEU  29  -0.631  -6.770   0.183
  198    H    LEU  30           H        LEU  30  -0.833  -3.171   2.413
  199    HA   LEU  30           HA       LEU  30  -1.298  -0.835   0.931
  200    HB2  LEU  30           HB2      LEU  30  -3.068  -2.262   1.915
  201    HB3  LEU  30           HB3      LEU  30  -2.587  -1.741   3.515
  202    HG   LEU  30           HG       LEU  30  -3.211   0.596   2.864
  203   HD11  LEU  30          HD11      LEU  30  -3.734  -0.764   0.325
  204   HD12  LEU  30          HD12      LEU  30  -3.368   0.929   0.659
  205   HD13  LEU  30          HD13      LEU  30  -5.013   0.326   0.864
  206   HD21  LEU  30          HD21      LEU  30  -4.930  -0.102   4.114
  207   HD22  LEU  30          HD22      LEU  30  -4.986  -1.675   3.319
  208   HD23  LEU  30          HD23      LEU  30  -5.787  -0.286   2.585
  209    H    GLY  31           H        GLY  31  -0.307  -1.156   4.357
  210    HA2  GLY  31           HA2      GLY  31  -0.435   1.592   4.957
  211    HA3  GLY  31           HA3      GLY  31   0.498   0.402   5.840
  212    H    GLU  32           H        GLU  32   2.449  -0.346   4.140
  213    HA   GLU  32           HA       GLU  32   4.196   1.900   4.229
  214    HB2  GLU  32           HB2      GLU  32   4.822  -0.499   4.640
  215    HB3  GLU  32           HB3      GLU  32   4.716  -0.753   2.902
  216    HG2  GLU  32           HG2      GLU  32   6.989  -0.424   3.346
  217    HG3  GLU  32           HG3      GLU  32   6.427   1.101   2.666
  218    H    LEU  33           H        LEU  33   2.698   0.120   1.515
  219    HA   LEU  33           HA       LEU  33   4.158   1.513  -0.459
  220    HB2  LEU  33           HB2      LEU  33   1.526   0.042  -0.674
  221    HB3  LEU  33           HB3      LEU  33   2.386   0.747  -2.043
  222    HG   LEU  33           HG       LEU  33   3.533  -1.387  -0.241
  223   HD11  LEU  33          HD11      LEU  33   1.641  -2.257  -1.491
  224   HD12  LEU  33          HD12      LEU  33   3.154  -2.908  -2.117
  225   HD13  LEU  33          HD13      LEU  33   2.318  -1.624  -2.988
  226   HD21  LEU  33          HD21      LEU  33   4.931  -1.498  -2.541
  227   HD22  LEU  33          HD22      LEU  33   5.427  -0.553  -1.137
  228   HD23  LEU  33          HD23      LEU  33   4.581   0.228  -2.471
  229    H    CYS  34           H        CYS  34   0.982   2.216   1.017
  230    HA   CYS  34           HA       CYS  34   0.458   4.328  -0.814
  231    HB2  CYS  34           HB2      CYS  34  -0.735   3.954   1.938
  232    HB3  CYS  34           HB3      CYS  34  -1.323   5.029   0.686
  233    HG   CYS  34           HG       CYS  34  -1.630   1.679   0.915
  234    H    ALA  35           H        ALA  35   1.825   4.238   2.468
  235    HA   ALA  35           HA       ALA  35   2.018   7.078   2.697
  236    HB1  ALA  35           HB1      ALA  35   2.629   4.769   4.338
  237    HB2  ALA  35           HB2      ALA  35   2.106   6.387   4.803
  238    HB3  ALA  35           HB3      ALA  35   3.815   6.062   4.514
  239    H    VAL  36           H        VAL  36   4.502   4.574   2.085
  240    HA   VAL  36           HA       VAL  36   6.621   6.452   1.922
  241    HB   VAL  36           HB       VAL  36   6.452   3.556   1.088
  242   HG11  VAL  36          HG11      VAL  36   9.140   4.589   1.392
  243   HG12  VAL  36          HG12      VAL  36   8.288   5.400   0.076
  244   HG13  VAL  36          HG13      VAL  36   8.444   3.642   0.076
  245   HG21  VAL  36          HG21      VAL  36   6.373   4.168   3.500
  246   HG22  VAL  36          HG22      VAL  36   7.963   4.908   3.319
  247   HG23  VAL  36          HG23      VAL  36   7.762   3.177   3.056
  248    H    LEU  37           H        LEU  37   4.684   4.874  -0.622
  249    HA   LEU  37           HA       LEU  37   6.222   6.153  -2.689
  250    HB2  LEU  37           HB2      LEU  37   3.614   4.672  -2.883
  251    HB3  LEU  37           HB3      LEU  37   4.557   5.222  -4.248
  252    HG   LEU  37           HG       LEU  37   5.373   3.119  -2.238
  253   HD11  LEU  37          HD11      LEU  37   3.735   2.248  -3.710
  254   HD12  LEU  37          HD12      LEU  37   5.302   1.663  -4.266
  255   HD13  LEU  37          HD13      LEU  37   4.507   2.990  -5.112
  256   HD21  LEU  37          HD21      LEU  37   6.839   4.350  -4.566
  257   HD22  LEU  37          HD22      LEU  37   7.275   2.787  -3.877
  258   HD23  LEU  37          HD23      LEU  37   7.362   4.244  -2.886
  259    H    ASP  38           H        ASP  38   3.606   7.103  -0.726
  260    HA   ASP  38           HA       ASP  38   2.175   8.827  -2.395
  261    HB2  ASP  38           HB2      ASP  38   1.450   8.271  -0.110
  262    HB3  ASP  38           HB3      ASP  38   2.818   9.164   0.549
  263    H    SER  39           H        SER  39   5.161   9.310  -0.608
  264    HA   SER  39           HA       SER  39   5.371  12.076  -1.506
  265    HB2  SER  39           HB2      SER  39   7.199  10.416   0.250
  266    HB3  SER  39           HB3      SER  39   7.407  12.132  -0.098
  267    HG   SER  39           HG       SER  39   4.900  11.582   0.784
  268    H    CYS  40           H        CYS  40   5.759   9.373  -3.093
  269    HA   CYS  40           HA       CYS  40   8.451   9.429  -3.998
  270    HB2  CYS  40           HB2      CYS  40   6.918   7.455  -4.172
  271    HB3  CYS  40           HB3      CYS  40   6.059   8.297  -5.464
  272    HG   CYS  40           HG       CYS  40   8.948   6.630  -5.546
  273    H    ASP  41           H        ASP  41   9.349  10.280  -5.822
  274    HA   ASP  41           HA       ASP  41   7.722  12.042  -7.492
  275    HB2  ASP  41           HB2      ASP  41   8.918  13.302  -5.573
  276    HB3  ASP  41           HB3      ASP  41  10.395  12.986  -6.480
  277    H    GLY  42           H        GLY  42   8.310   9.749  -8.490
  278    HA2  GLY  42           HA2      GLY  42   9.146   9.091 -10.589
  279    HA3  GLY  42           HA3      GLY  42  10.379  10.332 -10.464
  280    H    ALA  43           H        ALA  43  10.698   9.048  -7.561
  281    HA   ALA  43           HA       ALA  43  13.027   7.583  -8.168
  282    HB1  ALA  43           HB1      ALA  43  11.392   7.527  -5.633
  283    HB2  ALA  43           HB2      ALA  43  12.675   8.676  -6.008
  284    HB3  ALA  43           HB3      ALA  43  13.054   6.967  -5.806
  285    H    LEU  44           H        LEU  44   9.764   6.542  -7.320
  286    HA   LEU  44           HA       LEU  44  10.386   3.870  -8.399
  287    HB2  LEU  44           HB2      LEU  44   8.772   4.602  -5.951
  288    HB3  LEU  44           HB3      LEU  44   8.456   3.120  -6.827
  289    HG   LEU  44           HG       LEU  44   9.855   2.366  -5.162
  290   HD11  LEU  44          HD11      LEU  44  10.763   1.886  -7.467
  291   HD12  LEU  44          HD12      LEU  44  11.906   1.737  -6.133
  292   HD13  LEU  44          HD13      LEU  44  11.942   3.163  -7.169
  293   HD21  LEU  44          HD21      LEU  44  11.919   3.626  -4.460
  294   HD22  LEU  44          HD22      LEU  44  10.380   4.386  -4.056
  295   HD23  LEU  44          HD23      LEU  44  11.323   4.976  -5.426
  296    H    GLY  45           H        GLY  45   8.144   6.491  -7.982
  297    HA2  GLY  45           HA2      GLY  45   6.605   7.250  -9.575
  298    HA3  GLY  45           HA3      GLY  45   6.703   5.689 -10.378
  299    H    TRP  46           H        TRP  46   4.765   7.640  -8.466
  300    HA   TRP  46           HA       TRP  46   3.495   5.868  -6.743
  301    HB2  TRP  46           HB2      TRP  46   1.416   7.333  -7.120
  302    HB3  TRP  46           HB3      TRP  46   2.885   8.129  -6.521
  303    HD1  TRP  46           HD1      TRP  46   0.672   7.880  -9.649
  304    HE1  TRP  46           HE1      TRP  46   1.184   9.883 -11.181
  305    HE3  TRP  46           HE3      TRP  46   4.674   9.824  -7.131
  306    HZ2  TRP  46           HZ2      TRP  46   3.034  12.006 -11.303
  307    HZ3  TRP  46           HZ3      TRP  46   5.753  11.845  -8.021
  308    HH2  TRP  46           HH2      TRP  46   4.951  12.914 -10.066
  309    H    ARG  47           H        ARG  47   2.765   6.489 -10.165
  310    HA   ARG  47           HA       ARG  47   0.815   4.359 -10.245
  311    HB2  ARG  47           HB2      ARG  47   0.649   4.852 -12.651
  312    HB3  ARG  47           HB3      ARG  47   0.398   6.276 -11.665
  313    HG2  ARG  47           HG2      ARG  47   2.809   6.862 -12.099
  314    HG3  ARG  47           HG3      ARG  47   2.830   5.545 -13.270
  315    HD2  ARG  47           HD2      ARG  47   1.071   6.606 -14.546
  316    HD3  ARG  47           HD3      ARG  47   0.930   7.886 -13.342
  317    HE   ARG  47           HE       ARG  47   2.833   8.876 -14.191
  318   HH11  ARG  47          HH11      ARG  47   4.400   9.221 -15.805
  319   HH12  ARG  47          HH12      ARG  47   4.728   7.974 -16.960
  320   HH21  ARG  47          HH21      ARG  47   2.395   5.732 -15.628
  321   HH22  ARG  47          HH22      ARG  47   3.588   5.984 -16.860
  322    H    GLY  48           H        GLY  48   4.085   4.261 -10.112
  323    HA2  GLY  48           HA2      GLY  48   4.856   2.698 -12.305
  324    HA3  GLY  48           HA3      GLY  48   5.654   2.706 -10.740
  325    H    LEU  49           H        LEU  49   3.751   1.603  -9.088
  326    HA   LEU  49           HA       LEU  49   3.946  -1.151  -9.801
  327    HB2  LEU  49           HB2      LEU  49   2.435   0.185  -7.556
  328    HB3  LEU  49           HB3      LEU  49   2.677  -1.544  -7.710
  329    HG   LEU  49           HG       LEU  49   4.863   0.512  -7.314
  330   HD11  LEU  49          HD11      LEU  49   3.751  -1.568  -5.434
  331   HD12  LEU  49          HD12      LEU  49   3.463   0.169  -5.335
  332   HD13  LEU  49          HD13      LEU  49   5.090  -0.468  -5.107
  333   HD21  LEU  49          HD21      LEU  49   6.275  -1.520  -6.939
  334   HD22  LEU  49          HD22      LEU  49   5.738  -1.300  -8.604
  335   HD23  LEU  49          HD23      LEU  49   4.948  -2.492  -7.575
  336    H    ALA  50           H        ALA  50   1.278   1.170  -9.637
  337    HA   ALA  50           HA       ALA  50  -0.805  -0.631 -10.250
  338    HB1  ALA  50           HB1      ALA  50  -0.672   2.336 -10.730
  339    HB2  ALA  50           HB2      ALA  50  -1.215   1.546  -9.250
  340    HB3  ALA  50           HB3      ALA  50  -2.133   1.352 -10.742
  341    H    GLU  51           H        GLU  51   1.235   1.365 -12.308
  342    HA   GLU  51           HA       GLU  51  -0.166   1.118 -14.697
  343    HB2  GLU  51           HB2      GLU  51   1.645   2.747 -14.337
  344    HB3  GLU  51           HB3      GLU  51   2.817   1.436 -14.293
  345    HG2  GLU  51           HG2      GLU  51   2.312   0.887 -16.616
  346    HG3  GLU  51           HG3      GLU  51   1.115   2.180 -16.666
  347    H    ARG  52           H        ARG  52   2.445  -0.878 -13.337
  348    HA   ARG  52           HA       ARG  52   2.707  -2.633 -15.537
  349    HB2  ARG  52           HB2      ARG  52   3.422  -2.936 -12.622
  350    HB3  ARG  52           HB3      ARG  52   3.789  -4.163 -13.823
  351    HG2  ARG  52           HG2      ARG  52   5.169  -2.566 -15.046
  352    HG3  ARG  52           HG3      ARG  52   4.793  -1.324 -13.848
  353    HD2  ARG  52           HD2      ARG  52   5.829  -2.686 -12.105
  354    HD3  ARG  52           HD3      ARG  52   6.195  -3.938 -13.291
  355    HE   ARG  52           HE       ARG  52   7.587  -1.436 -12.901
  356   HH11  ARG  52          HH11      ARG  52   9.523  -1.140 -14.066
  357   HH12  ARG  52          HH12      ARG  52   9.901  -2.202 -15.380
  358   HH21  ARG  52          HH21      ARG  52   6.991  -4.119 -15.046
  359   HH22  ARG  52          HH22      ARG  52   8.460  -3.902 -15.938
  360    H    LEU  53           H        LEU  53   0.729  -2.784 -12.611
  361    HA   LEU  53           HA       LEU  53  -0.218  -5.438 -13.124
  362    HB2  LEU  53           HB2      LEU  53  -0.062  -4.146 -10.878
  363    HB3  LEU  53           HB3      LEU  53  -1.620  -3.481 -11.341
  364    HG   LEU  53           HG       LEU  53  -1.489  -6.406 -11.528
  365   HD11  LEU  53          HD11      LEU  53  -1.054  -5.018  -8.896
  366   HD12  LEU  53          HD12      LEU  53  -0.086  -6.299  -9.627
  367   HD13  LEU  53          HD13      LEU  53  -1.709  -6.649  -9.034
  368   HD21  LEU  53          HD21      LEU  53  -3.396  -4.870  -9.832
  369   HD22  LEU  53          HD22      LEU  53  -3.674  -6.282 -10.851
  370   HD23  LEU  53          HD23      LEU  53  -3.480  -4.691 -11.585
  371    H    SER  54           H        SER  54  -1.508  -2.197 -13.688
  372    HA   SER  54           HA       SER  54  -3.971  -3.303 -14.793
  373    HB2  SER  54           HB2      SER  54  -3.246  -0.380 -14.685
  374    HB3  SER  54           HB3      SER  54  -4.851  -1.112 -14.710
  375    HG   SER  54           HG       SER  54  -2.976  -1.049 -12.592
  376    H    SER  55           H        SER  55  -4.637  -1.533 -16.742
  377    HA   SER  55           HA       SER  55  -2.482  -1.643 -18.724
  378    HB2  SER  55           HB2      SER  55  -4.049  -2.493 -20.425
  379    HB3  SER  55           HB3      SER  55  -3.898  -3.627 -19.084
  380    HG   SER  55           HG       SER  55  -5.910  -1.745 -18.831
  381    H    SER  56           H        SER  56  -2.781  -0.180 -20.511
  382    HA   SER  56           HA       SER  56  -3.322   1.776 -21.520
  383    HB2  SER  56           HB2      SER  56  -5.704   0.930 -21.241
  384    HB3  SER  56           HB3      SER  56  -5.798   1.938 -19.799
  385    HG   SER  56           HG       SER  56  -6.435   2.772 -22.063
  386    H    TRP  57           H        TRP  57  -3.568   4.152 -21.069
  387    HA   TRP  57           HA       TRP  57  -2.362   4.749 -18.453
  388    HB2  TRP  57           HB2      TRP  57  -2.007   6.140 -21.113
  389    HB3  TRP  57           HB3      TRP  57  -1.405   6.781 -19.587
  390    HD1  TRP  57           HD1      TRP  57   0.710   5.577 -18.491
  391    HE1  TRP  57           HE1      TRP  57   2.470   3.957 -19.450
  392    HE3  TRP  57           HE3      TRP  57  -1.697   4.215 -22.794
  393    HZ2  TRP  57           HZ2      TRP  57   2.794   2.329 -21.732
  394    HZ3  TRP  57           HZ3      TRP  57  -0.591   2.624 -24.311
  395    HH2  TRP  57           HH2      TRP  57   1.608   1.702 -23.791
  396    H    LEU  58           H        LEU  58  -5.271   4.848 -19.744
  397    HA   LEU  58           HA       LEU  58  -6.083   7.557 -19.378
  398    HB2  LEU  58           HB2      LEU  58  -7.683   4.998 -19.448
  399    HB3  LEU  58           HB3      LEU  58  -8.395   6.598 -19.386
  400    HG   LEU  58           HG       LEU  58  -6.622   5.604 -21.619
  401   HD11  LEU  58          HD11      LEU  58  -9.604   6.003 -21.668
  402   HD12  LEU  58          HD12      LEU  58  -8.832   4.439 -21.407
  403   HD13  LEU  58          HD13      LEU  58  -8.583   5.303 -22.924
  404   HD21  LEU  58          HD21      LEU  58  -7.892   7.644 -22.703
  405   HD22  LEU  58          HD22      LEU  58  -6.413   7.878 -21.773
  406   HD23  LEU  58          HD23      LEU  58  -7.982   8.185 -21.027
  407    H    ASP  59           H        ASP  59  -5.735   4.827 -17.291
  408    HA   ASP  59           HA       ASP  59  -7.416   5.612 -15.171
  409    HB2  ASP  59           HB2      ASP  59  -5.052   3.752 -15.300
  410    HB3  ASP  59           HB3      ASP  59  -5.947   4.031 -13.811
  411    H    VAL  60           H        VAL  60  -4.312   6.802 -16.095
  412    HA   VAL  60           HA       VAL  60  -3.283   7.529 -13.587
  413    HB   VAL  60           HB       VAL  60  -1.805   9.044 -14.704
  414   HG11  VAL  60          HG11      VAL  60  -1.880   7.024 -16.825
  415   HG12  VAL  60          HG12      VAL  60  -1.929   6.373 -15.185
  416   HG13  VAL  60          HG13      VAL  60  -0.601   7.423 -15.678
  417   HG21  VAL  60          HG21      VAL  60  -3.209   8.648 -17.322
  418   HG22  VAL  60          HG22      VAL  60  -2.043   9.889 -16.855
  419   HG23  VAL  60          HG23      VAL  60  -3.690   9.943 -16.223
  420    H    ASP  61           H        ASP  61  -5.889   8.902 -15.361
  421    HA   ASP  61           HA       ASP  61  -5.787  11.566 -14.483
  422    HB2  ASP  61           HB2      ASP  61  -7.282  10.772 -16.273
  423    HB3  ASP  61           HB3      ASP  61  -8.226   9.875 -15.088
  424    H    HIS  62           H        HIS  62  -7.439   8.754 -13.040
  425    HA   HIS  62           HA       HIS  62  -8.317  10.209 -10.753
  426    HB2  HIS  62           HB2      HIS  62  -9.241   7.975 -11.791
  427    HB3  HIS  62           HB3      HIS  62  -8.061   7.227 -10.720
  428    HD2  HIS  62           HD2      HIS  62  -8.744   7.152  -8.069
  429    HE1  HIS  62           HE1      HIS  62 -12.387   9.245  -8.383
  430    H    ILE  63           H        ILE  63  -5.455   8.425 -11.593
  431    HA   ILE  63           HA       ILE  63  -4.403   7.882  -9.050
  432    HB   ILE  63           HB       ILE  63  -3.016   8.416 -11.680
  433   HG12  ILE  63          HG12      ILE  63  -3.346   5.846 -10.117
  434   HG13  ILE  63          HG13      ILE  63  -4.430   6.349 -11.413
  435   HG21  ILE  63          HG21      ILE  63  -1.864   8.388  -9.063
  436   HG22  ILE  63          HG22      ILE  63  -1.077   8.614 -10.625
  437   HG23  ILE  63          HG23      ILE  63  -1.296   6.989  -9.976
  438   HD11  ILE  63          HD11      ILE  63  -2.018   4.908 -11.607
  439   HD12  ILE  63          HD12      ILE  63  -1.759   6.474 -12.374
  440   HD13  ILE  63          HD13      ILE  63  -3.086   5.439 -12.905
  441    H    GLU  64           H        GLU  64  -4.153  10.761 -11.098
  442    HA   GLU  64           HA       GLU  64  -2.414  12.205  -9.389
  443    HB2  GLU  64           HB2      GLU  64  -4.373  13.120 -11.499
  444    HB3  GLU  64           HB3      GLU  64  -3.271  14.206 -10.663
  445    HG2  GLU  64           HG2      GLU  64  -2.483  11.874 -12.401
  446    HG3  GLU  64           HG3      GLU  64  -2.406  13.576 -12.845
  447    H    LYS  65           H        LYS  65  -5.895  11.835  -9.514
  448    HA   LYS  65           HA       LYS  65  -6.670  14.011  -7.929
  449    HB2  LYS  65           HB2      LYS  65  -7.963  11.357  -8.498
  450    HB3  LYS  65           HB3      LYS  65  -8.757  12.624  -7.570
  451    HG2  LYS  65           HG2      LYS  65  -8.636  14.128  -9.471
  452    HG3  LYS  65           HG3      LYS  65  -7.770  12.903 -10.403
  453    HD2  LYS  65           HD2      LYS  65  -9.701  11.423 -10.272
  454    HD3  LYS  65           HD3      LYS  65 -10.563  12.609  -9.306
  455    HE2  LYS  65           HE2      LYS  65 -10.478  14.194 -11.163
  456    HE3  LYS  65           HE3      LYS  65  -9.596  13.011 -12.130
  457    HZ1  LYS  65           HZ1      LYS  65 -12.385  13.263 -11.746
  458    HZ2  LYS  65           HZ2      LYS  65 -11.877  11.736 -11.224
  459    HZ3  LYS  65           HZ3      LYS  65 -11.544  12.244 -12.803
  460    H    GLU  66           H        GLU  66  -6.132  10.595  -6.838
  461    HA   GLU  66           HA       GLU  66  -6.637  11.510  -4.117
  462    HB2  GLU  66           HB2      GLU  66  -5.841   8.672  -4.669
  463    HB3  GLU  66           HB3      GLU  66  -6.868   9.331  -3.410
  464    HG2  GLU  66           HG2      GLU  66  -8.531   9.914  -5.223
  465    HG3  GLU  66           HG3      GLU  66  -7.560   8.910  -6.297
  466    H    VAL  67           H        VAL  67  -3.909  11.467  -6.000
  467    HA   VAL  67           HA       VAL  67  -1.942  10.404  -4.361
  468    HB   VAL  67           HB       VAL  67  -1.676  11.359  -6.720
  469   HG11  VAL  67          HG11      VAL  67  -0.619  13.698  -6.640
  470   HG12  VAL  67          HG12      VAL  67  -1.475  13.877  -5.109
  471   HG13  VAL  67          HG13      VAL  67  -2.379  13.573  -6.595
  472   HG21  VAL  67          HG21      VAL  67   0.754  12.117  -6.114
  473   HG22  VAL  67          HG22      VAL  67   0.252  10.443  -5.877
  474   HG23  VAL  67          HG23      VAL  67   0.310  11.550  -4.503
  475    H    ASP  68           H        ASP  68  -3.709  13.395  -3.983
  476    HA   ASP  68           HA       ASP  68  -1.935  14.349  -1.881
  477    HB2  ASP  68           HB2      ASP  68  -4.465  15.472  -3.088
  478    HB3  ASP  68           HB3      ASP  68  -3.667  16.203  -1.700
  479    H    GLN  69           H        GLN  69  -4.346  12.111  -2.061
  480    HA   GLN  69           HA       GLN  69  -5.388  12.668   0.634
  481    HB2  GLN  69           HB2      GLN  69  -6.488  10.853  -1.517
  482    HB3  GLN  69           HB3      GLN  69  -7.213  11.113   0.061
  483    HG2  GLN  69           HG2      GLN  69  -6.839  13.200  -2.078
  484    HG3  GLN  69           HG3      GLN  69  -8.351  12.393  -1.668
  485   HE21  GLN  69          HE21      GLN  69  -8.735  12.522   0.849
  486   HE22  GLN  69          HE22      GLN  69  -8.619  14.120   1.494
  487    H    GLY  70           H        GLY  70  -2.774  11.324  -0.128
  488    HA2  GLY  70           HA2      GLY  70  -1.672   9.800   1.367
  489    HA3  GLY  70           HA3      GLY  70  -3.182   8.927   1.555
  490    H    LYS  71           H        LYS  71  -2.608   9.778  -1.654
  491    HA   LYS  71           HA       LYS  71  -1.223   8.791  -3.314
  492    HB2  LYS  71           HB2      LYS  71   0.119   7.289  -2.154
  493    HB3  LYS  71           HB3      LYS  71  -1.262   6.481  -1.424
  494    HG2  LYS  71           HG2      LYS  71  -0.722   4.882  -2.909
  495    HG3  LYS  71           HG3      LYS  71  -1.724   5.862  -3.979
  496    HD2  LYS  71           HD2      LYS  71   0.174   5.571  -5.274
  497    HD3  LYS  71           HD3      LYS  71   0.532   7.099  -4.463
  498    HE2  LYS  71           HE2      LYS  71   2.412   5.532  -4.442
  499    HE3  LYS  71           HE3      LYS  71   1.864   5.966  -2.831
  500    HZ1  LYS  71           HZ1      LYS  71   1.756   3.398  -4.205
  501    HZ2  LYS  71           HZ2      LYS  71   0.439   3.783  -3.215
  502    HZ3  LYS  71           HZ3      LYS  71   2.000   3.744  -2.561
  503    H    SER  72           H        SER  72  -1.904   7.791  -5.165
  504    HA   SER  72           HA       SER  72  -4.532   6.480  -5.127
  505    HB2  SER  72           HB2      SER  72  -4.533   8.949  -5.873
  506    HB3  SER  72           HB3      SER  72  -3.762   8.355  -7.335
  507    HG   SER  72           HG       SER  72  -5.557   6.977  -7.644
  508    H    GLY  73           H        GLY  73  -1.312   6.693  -6.361
  509    HA2  GLY  73           HA2      GLY  73  -1.582   5.191  -8.713
  510    HA3  GLY  73           HA3      GLY  73  -0.123   5.271  -7.724
  511    H    THR  74           H        THR  74  -0.276   3.912  -5.649
  512    HA   THR  74           HA       THR  74  -1.115   1.260  -6.450
  513    HB   THR  74           HB       THR  74   0.254   1.986  -3.858
  514    HG1  THR  74           HG1      THR  74   1.198   2.282  -6.354
  515   HG21  THR  74          HG21      THR  74   0.905  -0.502  -5.280
  516   HG22  THR  74          HG22      THR  74  -0.761  -0.400  -4.708
  517   HG23  THR  74          HG23      THR  74   0.575  -0.228  -3.570
  518    H    ARG  75           H        ARG  75  -1.991   3.736  -4.123
  519    HA   ARG  75           HA       ARG  75  -3.520   2.160  -2.372
  520    HB2  ARG  75           HB2      ARG  75  -2.755   4.483  -1.881
  521    HB3  ARG  75           HB3      ARG  75  -3.954   5.077  -3.020
  522    HG2  ARG  75           HG2      ARG  75  -5.746   4.310  -1.689
  523    HG3  ARG  75           HG3      ARG  75  -4.668   3.394  -0.640
  524    HD2  ARG  75           HD2      ARG  75  -3.684   5.473   0.169
  525    HD3  ARG  75           HD3      ARG  75  -4.740   6.396  -0.904
  526    HE   ARG  75           HE       ARG  75  -6.445   4.876   0.590
  527   HH11  ARG  75          HH11      ARG  75  -7.458   5.622   2.486
  528   HH12  ARG  75          HH12      ARG  75  -6.691   6.849   3.439
  529   HH21  ARG  75          HH21      ARG  75  -3.909   7.133   1.335
  530   HH22  ARG  75          HH22      ARG  75  -4.669   7.717   2.777
  531    H    GLU  76           H        GLU  76  -4.497   4.007  -5.255
  532    HA   GLU  76           HA       GLU  76  -7.247   3.470  -5.054
  533    HB2  GLU  76           HB2      GLU  76  -6.380   5.208  -6.522
  534    HB3  GLU  76           HB3      GLU  76  -5.557   4.009  -7.514
  535    HG2  GLU  76           HG2      GLU  76  -7.784   3.059  -8.088
  536    HG3  GLU  76           HG3      GLU  76  -8.527   4.375  -7.182
  537    H    LEU  77           H        LEU  77  -4.623   1.720  -6.637
  538    HA   LEU  77           HA       LEU  77  -6.170  -0.244  -7.915
  539    HB2  LEU  77           HB2      LEU  77  -3.816   0.158  -8.438
  540    HB3  LEU  77           HB3      LEU  77  -3.351  -0.394  -6.841
  541    HG   LEU  77           HG       LEU  77  -4.193  -2.655  -7.400
  542   HD11  LEU  77          HD11      LEU  77  -5.826  -2.414  -9.014
  543   HD12  LEU  77          HD12      LEU  77  -4.460  -3.009  -9.955
  544   HD13  LEU  77          HD13      LEU  77  -4.862  -1.293  -9.976
  545   HD21  LEU  77          HD21      LEU  77  -2.135  -3.144  -8.085
  546   HD22  LEU  77          HD22      LEU  77  -1.844  -1.410  -8.223
  547   HD23  LEU  77          HD23      LEU  77  -2.385  -2.327  -9.627
  548    H    LEU  78           H        LEU  78  -4.620  -0.228  -4.708
  549    HA   LEU  78           HA       LEU  78  -5.477  -2.837  -3.998
  550    HB2  LEU  78           HB2      LEU  78  -4.618  -0.518  -2.248
  551    HB3  LEU  78           HB3      LEU  78  -4.861  -2.159  -1.672
  552    HG   LEU  78           HG       LEU  78  -2.784  -1.251  -3.665
  553   HD11  LEU  78          HD11      LEU  78  -2.303  -0.576  -1.378
  554   HD12  LEU  78          HD12      LEU  78  -1.182  -1.816  -1.936
  555   HD13  LEU  78          HD13      LEU  78  -2.497  -2.245  -0.841
  556   HD21  LEU  78          HD21      LEU  78  -2.142  -3.798  -2.793
  557   HD22  LEU  78          HD22      LEU  78  -2.782  -3.363  -4.377
  558   HD23  LEU  78          HD23      LEU  78  -3.877  -3.875  -3.093
  559    H    TRP  79           H        TRP  79  -6.873   0.365  -3.498
  560    HA   TRP  79           HA       TRP  79  -9.044  -0.620  -1.883
  561    HB2  TRP  79           HB2      TRP  79  -8.270   2.064  -2.942
  562    HB3  TRP  79           HB3      TRP  79  -9.894   1.811  -2.311
  563    HD1  TRP  79           HD1      TRP  79  -6.300   2.237  -1.215
  564    HE1  TRP  79           HE1      TRP  79  -6.207   2.384   1.352
  565    HE3  TRP  79           HE3      TRP  79 -11.123   0.927  -0.154
  566    HZ2  TRP  79           HZ2      TRP  79  -7.949   1.995   3.541
  567    HZ3  TRP  79           HZ3      TRP  79 -11.832   0.840   2.201
  568    HH2  TRP  79           HH2      TRP  79 -10.276   1.362   4.009
  569    H    SER  80           H        SER  80  -8.550  -0.772  -5.168
  570    HA   SER  80           HA       SER  80 -10.980   0.063  -6.271
  571    HB2  SER  80           HB2      SER  80  -9.089  -2.121  -7.149
  572    HB3  SER  80           HB3      SER  80 -10.471  -1.592  -8.104
  573    HG   SER  80           HG       SER  80  -8.572   0.276  -7.171
  574    H    TRP  81           H        TRP  81 -10.151  -3.073  -4.803
  575    HA   TRP  81           HA       TRP  81 -12.796  -4.100  -5.418
  576    HB2  TRP  81           HB2      TRP  81 -10.358  -5.256  -4.092
  577    HB3  TRP  81           HB3      TRP  81 -11.913  -6.078  -3.993
  578    HD1  TRP  81           HD1      TRP  81  -8.968  -5.598  -6.252
  579    HE1  TRP  81           HE1      TRP  81  -9.353  -6.854  -8.466
  580    HE3  TRP  81           HE3      TRP  81 -13.930  -6.712  -5.705
  581    HZ2  TRP  81           HZ2      TRP  81 -11.477  -8.144  -9.803
  582    HZ3  TRP  81           HZ3      TRP  81 -15.063  -7.960  -7.498
  583    HH2  TRP  81           HH2      TRP  81 -13.860  -8.660  -9.505
  584    H    ALA  82           H        ALA  82 -11.258  -4.646  -2.306
  585    HA   ALA  82           HA       ALA  82 -13.615  -3.449  -1.005
  586    HB1  ALA  82           HB1      ALA  82 -12.585  -4.886   0.986
  587    HB2  ALA  82           HB2      ALA  82 -11.922  -5.808  -0.363
  588    HB3  ALA  82           HB3      ALA  82 -13.666  -5.592  -0.213
  589    H    GLN  83           H        GLN  83 -10.561  -4.255   0.506
  590    HA   GLN  83           HA       GLN  83 -10.082  -1.393   1.009
  591    HB2  GLN  83           HB2      GLN  83  -9.310  -3.775   2.721
  592    HB3  GLN  83           HB3      GLN  83  -8.872  -2.103   3.058
  593    HG2  GLN  83           HG2      GLN  83 -11.278  -1.547   3.206
  594    HG3  GLN  83           HG3      GLN  83 -11.653  -3.255   2.991
  595   HE21  GLN  83          HE21      GLN  83 -12.198  -4.160   4.835
  596   HE22  GLN  83          HE22      GLN  83 -11.486  -3.841   6.377
  597    H    LYS  84           H        LYS  84  -8.413  -4.523   0.750
  598    HA   LYS  84           HA       LYS  84  -6.466  -3.233  -1.020
  599    HB2  LYS  84           HB2      LYS  84  -5.159  -3.438   0.933
  600    HB3  LYS  84           HB3      LYS  84  -5.885  -4.981   1.366
  601    HG2  LYS  84           HG2      LYS  84  -4.623  -6.142  -0.232
  602    HG3  LYS  84           HG3      LYS  84  -4.182  -4.668  -1.081
  603    HD2  LYS  84           HD2      LYS  84  -2.283  -5.484   0.151
  604    HD3  LYS  84           HD3      LYS  84  -2.846  -3.986   0.886
  605    HE2  LYS  84           HE2      LYS  84  -2.246  -5.816   2.494
  606    HE3  LYS  84           HE3      LYS  84  -3.874  -5.153   2.678
  607    HZ1  LYS  84           HZ1      LYS  84  -4.831  -7.077   2.006
  608    HZ2  LYS  84           HZ2      LYS  84  -3.387  -7.745   2.587
  609    HZ3  LYS  84           HZ3      LYS  84  -3.584  -7.477   0.930
  610    H    ASN  85           H        ASN  85  -7.894  -6.239   0.149
  611    HA   ASN  85           HA       ASN  85  -8.313  -8.265  -0.788
  612    HB2  ASN  85           HB2      ASN  85  -9.871  -6.596  -2.008
  613    HB3  ASN  85           HB3      ASN  85  -8.801  -6.841  -3.387
  614   HD21  ASN  85          HD21      ASN  85 -10.113  -7.976  -4.711
  615   HD22  ASN  85          HD22      ASN  85 -10.795  -9.513  -4.323
  616    H    LYS  86           H        LYS  86  -5.582  -7.540  -0.849
  617    HA   LYS  86           HA       LYS  86  -4.683  -9.188  -3.093
  618    HB2  LYS  86           HB2      LYS  86  -4.176  -6.364  -2.779
  619    HB3  LYS  86           HB3      LYS  86  -2.666  -7.252  -2.652
  620    HG2  LYS  86           HG2      LYS  86  -2.832  -6.734  -4.909
  621    HG3  LYS  86           HG3      LYS  86  -3.382  -8.410  -4.823
  622    HD2  LYS  86           HD2      LYS  86  -5.741  -7.270  -4.547
  623    HD3  LYS  86           HD3      LYS  86  -4.934  -5.915  -5.342
  624    HE2  LYS  86           HE2      LYS  86  -5.206  -8.732  -6.386
  625    HE3  LYS  86           HE3      LYS  86  -6.021  -7.294  -7.000
  626    HZ1  LYS  86           HZ1      LYS  86  -4.178  -7.803  -8.409
  627    HZ2  LYS  86           HZ2      LYS  86  -3.106  -7.867  -7.099
  628    HZ3  LYS  86           HZ3      LYS  86  -3.802  -6.391  -7.553
  629    H    THR  87           H        THR  87  -2.289  -9.793  -2.703
  630    HA   THR  87           HA       THR  87  -1.861 -10.092   0.188
  631    HB   THR  87           HB       THR  87  -0.854 -12.276  -0.178
  632    HG1  THR  87           HG1      THR  87  -1.147 -13.220  -2.343
  633   HG21  THR  87          HG21      THR  87  -3.543 -11.713  -0.267
  634   HG22  THR  87          HG22      THR  87  -2.838 -13.314  -0.043
  635   HG23  THR  87          HG23      THR  87  -3.324 -12.780  -1.652
  636    H    ILE  88           H        ILE  88   0.377 -10.359   0.817
  637    HA   ILE  88           HA       ILE  88   2.028  -8.378  -0.250
  638    HB   ILE  88           HB       ILE  88   2.257 -10.454   1.829
  639   HG12  ILE  88          HG12      ILE  88   3.268  -8.395   3.000
  640   HG13  ILE  88          HG13      ILE  88   2.813  -7.505   1.555
  641   HG21  ILE  88          HG21      ILE  88   4.307 -11.003   0.767
  642   HG22  ILE  88          HG22      ILE  88   4.695  -9.987   2.155
  643   HG23  ILE  88          HG23      ILE  88   4.712  -9.302   0.529
  644   HD11  ILE  88          HD11      ILE  88   0.491  -8.063   1.918
  645   HD12  ILE  88          HD12      ILE  88   1.171  -7.298   3.354
  646   HD13  ILE  88          HD13      ILE  88   0.924  -9.044   3.317
  647    H    GLY  89           H        GLY  89   1.955 -11.862  -0.832
  648    HA2  GLY  89           HA2      GLY  89   4.338 -12.058  -2.322
  649    HA3  GLY  89           HA3      GLY  89   2.972 -13.162  -2.433
  650    H    ASP  90           H        ASP  90   1.031 -11.281  -3.320
  651    HA   ASP  90           HA       ASP  90   1.458 -11.380  -6.107
  652    HB2  ASP  90           HB2      ASP  90  -0.780 -11.377  -5.061
  653    HB3  ASP  90           HB3      ASP  90  -0.543  -9.700  -4.582
  654    H    LEU  91           H        LEU  91   1.602  -8.642  -3.835
  655    HA   LEU  91           HA       LEU  91   2.295  -6.746  -5.870
  656    HB2  LEU  91           HB2      LEU  91   1.774  -6.701  -3.017
  657    HB3  LEU  91           HB3      LEU  91   3.137  -5.685  -3.436
  658    HG   LEU  91           HG       LEU  91   1.084  -4.379  -3.375
  659   HD11  LEU  91          HD11      LEU  91   2.944  -4.334  -5.371
  660   HD12  LEU  91          HD12      LEU  91   1.701  -3.114  -5.101
  661   HD13  LEU  91          HD13      LEU  91   1.430  -4.404  -6.274
  662   HD21  LEU  91          HD21      LEU  91   0.085  -6.604  -5.043
  663   HD22  LEU  91          HD22      LEU  91  -0.463  -4.987  -5.486
  664   HD23  LEU  91          HD23      LEU  91  -0.754  -5.603  -3.858
  665    H    LEU  92           H        LEU  92   4.063  -8.951  -3.893
  666    HA   LEU  92           HA       LEU  92   6.576  -7.737  -3.814
  667    HB2  LEU  92           HB2      LEU  92   5.976  -9.717  -2.503
  668    HB3  LEU  92           HB3      LEU  92   5.896 -10.675  -3.968
  669    HG   LEU  92           HG       LEU  92   8.317 -10.311  -4.319
  670   HD11  LEU  92          HD11      LEU  92   8.937  -8.348  -3.303
  671   HD12  LEU  92          HD12      LEU  92   9.499  -9.528  -2.117
  672   HD13  LEU  92          HD13      LEU  92   7.982  -8.668  -1.855
  673   HD21  LEU  92          HD21      LEU  92   7.544 -12.316  -3.186
  674   HD22  LEU  92          HD22      LEU  92   7.567 -11.470  -1.637
  675   HD23  LEU  92          HD23      LEU  92   9.075 -11.771  -2.502
  676    H    GLN  93           H        GLN  93   5.045  -9.668  -6.327
  677    HA   GLN  93           HA       GLN  93   7.281 -10.107  -7.963
  678    HB2  GLN  93           HB2      GLN  93   4.341  -9.886  -8.607
  679    HB3  GLN  93           HB3      GLN  93   5.551 -10.351  -9.794
  680    HG2  GLN  93           HG2      GLN  93   6.127 -12.305  -8.514
  681    HG3  GLN  93           HG3      GLN  93   5.045 -11.813  -7.213
  682   HE21  GLN  93          HE21      GLN  93   2.924 -12.287  -7.341
  683   HE22  GLN  93          HE22      GLN  93   2.197 -13.151  -8.649
  684    H    VAL  94           H        VAL  94   4.969  -7.384  -7.913
  685    HA   VAL  94           HA       VAL  94   6.350  -6.111 -10.117
  686    HB   VAL  94           HB       VAL  94   4.776  -4.202  -9.732
  687   HG11  VAL  94          HG11      VAL  94   2.716  -5.575 -10.387
  688   HG12  VAL  94          HG12      VAL  94   3.771  -6.982 -10.253
  689   HG13  VAL  94          HG13      VAL  94   4.146  -5.705 -11.410
  690   HG21  VAL  94          HG21      VAL  94   4.417  -5.295  -7.242
  691   HG22  VAL  94          HG22      VAL  94   2.953  -5.788  -8.095
  692   HG23  VAL  94          HG23      VAL  94   3.379  -4.080  -7.989
  693    H    LEU  95           H        LEU  95   6.476  -6.060  -6.668
  694    HA   LEU  95           HA       LEU  95   7.655  -3.531  -6.252
  695    HB2  LEU  95           HB2      LEU  95   7.358  -6.032  -4.732
  696    HB3  LEU  95           HB3      LEU  95   8.784  -5.108  -4.314
  697    HG   LEU  95           HG       LEU  95   7.526  -3.290  -3.520
  698   HD11  LEU  95          HD11      LEU  95   4.905  -3.513  -3.778
  699   HD12  LEU  95          HD12      LEU  95   5.371  -4.397  -5.232
  700   HD13  LEU  95          HD13      LEU  95   5.897  -2.727  -5.008
  701   HD21  LEU  95          HD21      LEU  95   5.868  -5.691  -2.780
  702   HD22  LEU  95          HD22      LEU  95   6.140  -4.234  -1.826
  703   HD23  LEU  95          HD23      LEU  95   7.468  -5.357  -2.117
  704    H    GLN  96           H        GLN  96   8.996  -6.705  -6.973
  705    HA   GLN  96           HA       GLN  96  11.727  -5.997  -6.830
  706    HB2  GLN  96           HB2      GLN  96  10.299  -8.211  -8.306
  707    HB3  GLN  96           HB3      GLN  96  12.049  -8.057  -8.265
  708    HG2  GLN  96           HG2      GLN  96  12.009  -8.261  -5.829
  709    HG3  GLN  96           HG3      GLN  96  10.254  -8.433  -5.878
  710   HE21  GLN  96          HE21      GLN  96   9.979 -10.471  -5.205
  711   HE22  GLN  96          HE22      GLN  96  10.663 -11.864  -5.963
  712    H    GLU  97           H        GLU  97   9.356  -5.909  -9.419
  713    HA   GLU  97           HA       GLU  97  11.074  -5.412 -11.581
  714    HB2  GLU  97           HB2      GLU  97   8.177  -4.738 -11.092
  715    HB3  GLU  97           HB3      GLU  97   8.978  -4.369 -12.613
  716    HG2  GLU  97           HG2      GLU  97   8.840  -7.136 -11.439
  717    HG3  GLU  97           HG3      GLU  97   7.654  -6.494 -12.575
  718    H    MET  98           H        MET  98   9.479  -3.177  -9.325
  719    HA   MET  98           HA       MET  98  10.694  -0.906 -10.678
  720    HB2  MET  98           HB2      MET  98   8.715  -1.175  -8.442
  721    HB3  MET  98           HB3      MET  98   9.542   0.355  -8.718
  722    HG2  MET  98           HG2      MET  98   7.898  -1.126 -10.764
  723    HG3  MET  98           HG3      MET  98   7.347   0.256  -9.811
  724    HE1  MET  98           HE1      MET  98   6.659   0.580 -12.236
  725    HE2  MET  98           HE2      MET  98   7.800   0.553 -13.579
  726    HE3  MET  98           HE3      MET  98   7.335   2.089 -12.849
  727    H    GLY  99           H        GLY  99  11.528  -3.047  -8.204
  728    HA2  GLY  99           HA2      GLY  99  13.434  -3.139  -6.915
  729    HA3  GLY  99           HA3      GLY  99  13.982  -1.681  -7.721
  730    H    HIS 100           H        HIS 100  11.010  -2.036  -5.797
  731    HA   HIS 100           HA       HIS 100  11.775   0.271  -4.245
  732    HB2  HIS 100           HB2      HIS 100   9.397  -0.272  -4.945
  733    HB3  HIS 100           HB3      HIS 100   9.415  -1.546  -3.729
  734    HD2  HIS 100           HD2      HIS 100  11.179   1.601  -2.508
  735    HE1  HIS 100           HE1      HIS 100   7.276   1.751  -0.931
  736    H    ARG 101           H        ARG 101  13.522  -0.192  -3.040
  737    HA   ARG 101           HA       ARG 101  14.009  -2.545  -1.588
  738    HB2  ARG 101           HB2      ARG 101  15.079   0.253  -1.334
  739    HB3  ARG 101           HB3      ARG 101  15.697  -1.095  -0.389
  740    HG2  ARG 101           HG2      ARG 101  16.409  -2.236  -2.389
  741    HG3  ARG 101           HG3      ARG 101  15.673  -0.990  -3.399
  742    HD2  ARG 101           HD2      ARG 101  18.059  -0.625  -3.262
  743    HD3  ARG 101           HD3      ARG 101  17.210   0.671  -2.424
  744    HE   ARG 101           HE       ARG 101  17.909  -1.391  -0.613
  745   HH11  ARG 101          HH11      ARG 101  19.611  -1.051   0.861
  746   HH12  ARG 101          HH12      ARG 101  20.770   0.201   0.559
  747   HH21  ARG 101          HH21      ARG 101  19.283   1.238  -2.438
  748   HH22  ARG 101          HH22      ARG 101  20.583   1.507  -1.325
  749    H    ARG 102           H        ARG 102  12.557   0.534  -0.572
  750    HA   ARG 102           HA       ARG 102  12.535   0.020   2.186
  751    HB2  ARG 102           HB2      ARG 102  12.121   2.250   1.171
  752    HB3  ARG 102           HB3      ARG 102  10.539   1.685   0.646
  753    HG2  ARG 102           HG2      ARG 102  10.008   2.789   2.585
  754    HG3  ARG 102           HG3      ARG 102  10.203   1.135   3.172
  755    HD2  ARG 102           HD2      ARG 102  12.474   3.103   3.189
  756    HD3  ARG 102           HD3      ARG 102  11.310   3.022   4.509
  757    HE   ARG 102           HE       ARG 102  12.406   0.461   3.916
  758   HH11  ARG 102          HH11      ARG 102  13.952  -0.454   5.326
  759   HH12  ARG 102          HH12      ARG 102  14.718   0.547   6.515
  760   HH21  ARG 102          HH21      ARG 102  13.006   3.455   5.588
  761   HH22  ARG 102          HH22      ARG 102  14.183   2.773   6.663
  762    H    ALA 103           H        ALA 103  10.206  -0.766  -0.334
  763    HA   ALA 103           HA       ALA 103   8.125  -1.687   1.326
  764    HB1  ALA 103           HB1      ALA 103   8.677  -2.930  -1.343
  765    HB2  ALA 103           HB2      ALA 103   8.143  -1.253  -1.230
  766    HB3  ALA 103           HB3      ALA 103   7.131  -2.546  -0.584
  767    H    ILE 104           H        ILE 104  10.975  -3.277  -0.003
  768    HA   ILE 104           HA       ILE 104  10.369  -5.918   0.744
  769    HB   ILE 104           HB       ILE 104  13.024  -4.538   0.314
  770   HG12  ILE 104          HG12      ILE 104  11.575  -6.560  -1.407
  771   HG13  ILE 104          HG13      ILE 104  11.416  -4.818  -1.616
  772   HG21  ILE 104          HG21      ILE 104  13.273  -7.340  -0.026
  773   HG22  ILE 104          HG22      ILE 104  12.545  -7.058   1.556
  774   HG23  ILE 104          HG23      ILE 104  14.086  -6.303   1.149
  775   HD11  ILE 104          HD11      ILE 104  13.240  -4.778  -2.858
  776   HD12  ILE 104          HD12      ILE 104  13.348  -6.532  -2.718
  777   HD13  ILE 104          HD13      ILE 104  14.184  -5.503  -1.558
  778    H    HIS 105           H        HIS 105  12.084  -3.329   2.470
  779    HA   HIS 105           HA       HIS 105  12.857  -4.862   4.703
  780    HB2  HIS 105           HB2      HIS 105  12.423  -1.906   4.320
  781    HB3  HIS 105           HB3      HIS 105  12.927  -2.579   5.867
  782    HD2  HIS 105           HD2      HIS 105  14.424  -1.456   2.558
  783    HE1  HIS 105           HE1      HIS 105  17.488  -3.518   4.587
  784    H    LEU 106           H        LEU 106   9.916  -2.964   4.087
  785    HA   LEU 106           HA       LEU 106   8.871  -3.576   6.718
  786    HB2  LEU 106           HB2      LEU 106   8.459  -1.520   4.977
  787    HB3  LEU 106           HB3      LEU 106   7.004  -2.465   4.730
  788    HG   LEU 106           HG       LEU 106   6.899  -0.606   6.462
  789   HD11  LEU 106          HD11      LEU 106   6.091  -3.429   7.015
  790   HD12  LEU 106          HD12      LEU 106   5.103  -2.073   6.471
  791   HD13  LEU 106          HD13      LEU 106   5.692  -2.124   8.133
  792   HD21  LEU 106          HD21      LEU 106   8.002  -0.718   8.444
  793   HD22  LEU 106          HD22      LEU 106   9.191  -1.525   7.422
  794   HD23  LEU 106          HD23      LEU 106   8.093  -2.479   8.422
  795    H    ILE 107           H        ILE 107   8.710  -4.999   3.590
  796    HA   ILE 107           HA       ILE 107   6.224  -6.287   3.736
  797    HB   ILE 107           HB       ILE 107   7.988  -6.073   1.768
  798   HG12  ILE 107          HG12      ILE 107   6.794  -8.153   0.736
  799   HG13  ILE 107          HG13      ILE 107   5.872  -8.131   2.239
  800   HG21  ILE 107          HG21      ILE 107   8.532  -8.835   2.846
  801   HG22  ILE 107          HG22      ILE 107   9.690  -7.512   2.695
  802   HG23  ILE 107          HG23      ILE 107   9.009  -8.261   1.248
  803   HD11  ILE 107          HD11      ILE 107   6.100  -5.851   0.288
  804   HD12  ILE 107          HD12      ILE 107   5.149  -5.857   1.774
  805   HD13  ILE 107          HD13      ILE 107   4.724  -6.942   0.451
  806    H    THR 108           H        THR 108   9.163  -6.920   5.401
  807    HA   THR 108           HA       THR 108   8.813  -9.685   5.905
  808    HB   THR 108           HB       THR 108  10.973  -8.425   6.188
  809    HG1  THR 108           HG1      THR 108   9.912 -10.168   8.143
  810   HG21  THR 108          HG21      THR 108   9.428  -7.258   8.439
  811   HG22  THR 108          HG22      THR 108  10.679  -6.532   7.430
  812   HG23  THR 108          HG23      THR 108  11.125  -7.637   8.733
  813    H    ASN 109           H        ASN 109   7.136  -6.962   7.102
  814    HA   ASN 109           HA       ASN 109   6.499  -8.025   9.689
  815    HB2  ASN 109           HB2      ASN 109   5.355  -5.779   8.046
  816    HB3  ASN 109           HB3      ASN 109   4.638  -6.255   9.582
  817   HD21  ASN 109          HD21      ASN 109   5.988  -6.154  11.480
  818   HD22  ASN 109          HD22      ASN 109   7.264  -4.991  11.556
  819    H    TYR 110           H        TYR 110   5.496  -8.861   6.602
  820    HA   TYR 110           HA       TYR 110   2.780  -9.518   7.052
  821    HB2  TYR 110           HB2      TYR 110   3.573  -9.309   4.796
  822    HB3  TYR 110           HB3      TYR 110   4.791 -10.551   5.050
  823    HD1  TYR 110           HD1      TYR 110   1.077 -10.101   5.136
  824    HD2  TYR 110           HD2      TYR 110   4.347 -12.709   4.343
  825    HE1  TYR 110           HE1      TYR 110  -0.488 -11.805   4.306
  826    HE2  TYR 110           HE2      TYR 110   2.789 -14.418   3.511
  827    HH   TYR 110           HH       TYR 110   0.519 -15.043   3.598
  828    H    GLY 111           H        GLY 111   1.796 -11.352   7.768
  829    HA2  GLY 111           HA2      GLY 111   1.964 -13.791   8.134
  830    HA3  GLY 111           HA3      GLY 111   3.572 -13.489   8.776
  831    H    ALA 112           H        ALA 112   1.925 -10.957   9.877
  832    HA   ALA 112           HA       ALA 112   1.809 -11.822  12.541
  833    HB1  ALA 112           HB1      ALA 112   1.997  -9.448  11.710
  834    HB2  ALA 112           HB2      ALA 112   0.887  -9.703  13.056
  835    HB3  ALA 112           HB3      ALA 112   0.257  -9.500  11.422
  836    H    VAL 113           H        VAL 113  -0.704 -11.595  10.070
  837    HA   VAL 113           HA       VAL 113  -2.850 -12.269  11.837
  838    HB   VAL 113           HB       VAL 113  -4.193 -12.546   9.771
  839   HG11  VAL 113          HG11      VAL 113  -3.803 -10.148   8.942
  840   HG12  VAL 113          HG12      VAL 113  -2.546 -10.072  10.178
  841   HG13  VAL 113          HG13      VAL 113  -4.219 -10.378  10.640
  842   HG21  VAL 113          HG21      VAL 113  -2.016 -11.500   8.067
  843   HG22  VAL 113          HG22      VAL 113  -3.337 -12.602   7.675
  844   HG23  VAL 113          HG23      VAL 113  -1.907 -13.203   8.517
  845    H    LEU 114           H        LEU 114  -0.466 -14.083  10.229
  846    HA   LEU 114           HA       LEU 114   0.033 -16.288  10.157
  847    HB2  LEU 114           HB2      LEU 114  -2.358 -16.496  11.973
  848    HB3  LEU 114           HB3      LEU 114  -1.421 -17.894  11.480
  849    HG   LEU 114           HG       LEU 114  -0.258 -15.524  12.947
  850   HD11  LEU 114          HD11      LEU 114  -1.923 -16.662  14.330
  851   HD12  LEU 114          HD12      LEU 114  -0.289 -16.932  14.934
  852   HD13  LEU 114          HD13      LEU 114  -1.118 -18.203  14.035
  853   HD21  LEU 114          HD21      LEU 114   0.822 -18.031  11.826
  854   HD22  LEU 114          HD22      LEU 114   1.377 -17.602  13.444
  855   HD23  LEU 114          HD23      LEU 114   1.609 -16.477  12.105
  856    H    SER 115           H        SER 115  -3.523 -15.974   9.899
  857    HA   SER 115           HA       SER 115  -3.347 -17.604   7.444
  858    HB2  SER 115           HB2      SER 115  -5.637 -17.487   9.421
  859    HB3  SER 115           HB3      SER 115  -5.606 -18.441   7.938
  860    HG   SER 115           HG       SER 115  -3.430 -18.874   9.532
  861    HA   PRO 116           HA       PRO 116  -4.990 -13.613   5.945
  862    HB2  PRO 116           HB2      PRO 116  -4.103 -13.890   3.410
  863    HB3  PRO 116           HB3      PRO 116  -3.045 -13.366   4.727
  864    HG2  PRO 116           HG2      PRO 116  -3.350 -16.090   3.515
  865    HG3  PRO 116           HG3      PRO 116  -1.865 -15.218   3.942
  866    HD2  PRO 116           HD2      PRO 116  -2.935 -17.140   5.526
  867    HD3  PRO 116           HD3      PRO 116  -2.045 -15.750   6.180
  868    H    SER 117           H        SER 117  -6.685 -13.098   4.460
  869    HA   SER 117           HA       SER 117  -8.665 -15.091   4.201
  870    HB2  SER 117           HB2      SER 117  -9.938 -13.388   2.951
  871    HB3  SER 117           HB3      SER 117  -9.237 -12.724   4.428
  872    HG   SER 117           HG       SER 117  -8.963 -11.386   2.538
  873    H    GLU 118           H        GLU 118  -6.262 -13.855   1.965
  874    HA   GLU 118           HA       GLU 118  -7.191 -15.823  -0.020
  875    HB2  GLU 118           HB2      GLU 118  -5.802 -13.184  -0.535
  876    HB3  GLU 118           HB3      GLU 118  -6.250 -14.357  -1.767
  877    HG2  GLU 118           HG2      GLU 118  -8.211 -12.960   0.041
  878    HG3  GLU 118           HG3      GLU 118  -7.800 -12.429  -1.588
  879    H    LYS 119           H        LYS 119  -5.665 -17.084  -1.047
  880    HA   LYS 119           HA       LYS 119  -3.790 -18.348  -1.236
  881    HB2  LYS 119           HB2      LYS 119  -2.383 -15.752  -0.587
  882    HB3  LYS 119           HB3      LYS 119  -1.631 -17.174  -1.291
  883    HG2  LYS 119           HG2      LYS 119  -3.827 -15.559  -2.575
  884    HG3  LYS 119           HG3      LYS 119  -2.109 -15.431  -2.956
  885    HD2  LYS 119           HD2      LYS 119  -2.104 -17.795  -3.643
  886    HD3  LYS 119           HD3      LYS 119  -3.835 -17.883  -3.305
  887    HE2  LYS 119           HE2      LYS 119  -4.245 -16.152  -4.987
  888    HE3  LYS 119           HE3      LYS 119  -2.518 -16.076  -5.329
  889    HZ1  LYS 119           HZ1      LYS 119  -4.352 -18.354  -5.819
  890    HZ2  LYS 119           HZ2      LYS 119  -2.669 -18.482  -5.928
  891    HZ3  LYS 119           HZ3      LYS 119  -3.505 -17.444  -6.967
  892    H    SER 120           H        SER 120  -5.042 -18.537   1.229
  893    HA   SER 120           HA       SER 120  -3.153 -18.323   3.364
  894    HB2  SER 120           HB2      SER 120  -4.851 -19.400   4.727
  895    HB3  SER 120           HB3      SER 120  -5.617 -18.184   3.707
  896    HG   SER 120           HG       SER 120  -6.884 -19.873   3.351
  897    H    TYR 121           H        TYR 121  -2.474 -20.205   4.684
  898    HA   TYR 121           HA       TYR 121  -1.911 -22.546   2.989
  899    HB2  TYR 121           HB2      TYR 121   0.131 -21.261   3.309
  900    HB3  TYR 121           HB3      TYR 121  -0.117 -21.242   5.052
  901    HD1  TYR 121           HD1      TYR 121   0.505 -23.534   2.186
  902    HD2  TYR 121           HD2      TYR 121   0.780 -22.945   6.392
  903    HE1  TYR 121           HE1      TYR 121   1.818 -25.604   2.386
  904    HE2  TYR 121           HE2      TYR 121   2.094 -25.012   6.601
  905    HH   TYR 121           HH       TYR 121   3.697 -26.399   4.454
  906    H    GLN 122           H        GLN 122  -2.557 -24.449   3.771
  907    HA   GLN 122           HA       GLN 122  -3.136 -24.659   6.649
  908    HB2  GLN 122           HB2      GLN 122  -4.773 -25.699   4.329
  909    HB3  GLN 122           HB3      GLN 122  -5.008 -26.226   5.989
  910    HG2  GLN 122           HG2      GLN 122  -5.650 -24.027   6.669
  911    HG3  GLN 122           HG3      GLN 122  -5.215 -23.363   5.096
  912   HE21  GLN 122          HE21      GLN 122  -7.760 -23.272   6.503
  913   HE22  GLN 122          HE22      GLN 122  -8.917 -24.004   5.451
  914    H    GLU 123           H        GLU 123  -2.654 -26.628   7.625
  915    HA   GLU 123           HA       GLU 123  -1.054 -28.466   5.973
  916    HB2  GLU 123           HB2      GLU 123   0.236 -27.272   7.707
  917    HB3  GLU 123           HB3      GLU 123  -0.837 -27.912   8.942
  918    HG2  GLU 123           HG2      GLU 123  -0.104 -30.174   8.436
  919    HG3  GLU 123           HG3      GLU 123   0.943 -29.558   7.159
  920    H    GLY 124           H        GLY 124  -1.780 -30.492   5.753
  921    HA2  GLY 124           HA2      GLY 124  -3.095 -31.934   7.817
  922    HA3  GLY 124           HA3      GLY 124  -4.264 -31.348   6.642
  Start of MODEL   14
    1    H1   SER   1           HT1      SER   1  -0.426  28.986  15.261
    2    H2   SER   1           HT2      SER   1  -0.411  30.407  14.346
    3    H3   SER   1           HT3      SER   1   0.983  29.915  15.175
    4    HA   SER   1           HA       SER   1  -0.278  28.599  12.842
    5    HB2  SER   1           HB2      SER   1   2.566  29.174  12.694
    6    HB3  SER   1           HB3      SER   1   1.267  29.672  11.605
    7    HG   SER   1           HG       SER   1   1.131  31.017  13.937
    8    H    GLU   2           H        GLU   2   1.382  26.925  11.951
    9    HA   GLU   2           HA       GLU   2   2.310  24.867  12.148
   10    HB2  GLU   2           HB2      GLU   2   3.476  26.140  14.621
   11    HB3  GLU   2           HB3      GLU   2   3.932  24.540  14.056
   12    HG2  GLU   2           HG2      GLU   2   4.776  25.463  11.992
   13    HG3  GLU   2           HG3      GLU   2   4.217  27.071  12.450
   14    H    PHE   3           H        PHE   3  -0.304  24.857  12.877
   15    HA   PHE   3           HA       PHE   3  -0.329  22.691  14.818
   16    HB2  PHE   3           HB2      PHE   3  -2.135  23.611  16.147
   17    HB3  PHE   3           HB3      PHE   3  -0.788  24.739  16.150
   18    HD1  PHE   3           HD1      PHE   3  -4.232  24.159  15.096
   19    HD2  PHE   3           HD2      PHE   3  -0.957  26.873  14.992
   20    HE1  PHE   3           HE1      PHE   3  -5.751  25.957  14.377
   21    HE2  PHE   3           HE2      PHE   3  -2.470  28.675  14.270
   22    HZ   PHE   3           HZ       PHE   3  -4.870  28.219  13.962
   23    H    GLY   4           H        GLY   4  -2.392  21.491  14.792
   24    HA2  GLY   4           HA2      GLY   4  -4.312  20.680  13.754
   25    HA3  GLY   4           HA3      GLY   4  -4.199  21.986  12.587
   26    H    SER   5           H        SER   5  -1.219  20.577  12.734
   27    HA   SER   5           HA       SER   5  -1.650  19.212  10.215
   28    HB2  SER   5           HB2      SER   5   0.949  19.439  11.739
   29    HB3  SER   5           HB3      SER   5   0.727  19.160  10.011
   30    HG   SER   5           HG       SER   5  -0.530  21.410  10.634
   31    H    MET   6           H        MET   6  -3.035  17.570  11.285
   32    HA   MET   6           HA       MET   6  -1.692  15.610  12.943
   33    HB2  MET   6           HB2      MET   6  -4.475  15.654  11.761
   34    HB3  MET   6           HB3      MET   6  -3.876  14.416  12.855
   35    HG2  MET   6           HG2      MET   6  -4.158  17.344  13.504
   36    HG3  MET   6           HG3      MET   6  -5.265  16.067  13.999
   37    HE1  MET   6           HE1      MET   6  -1.750  17.564  14.224
   38    HE2  MET   6           HE2      MET   6  -1.336  17.277  15.913
   39    HE3  MET   6           HE3      MET   6  -2.704  18.312  15.507
   40    H    ALA   7           H        ALA   7  -1.077  13.564  12.343
   41    HA   ALA   7           HA       ALA   7  -0.408  13.163   9.604
   42    HB1  ALA   7           HB1      ALA   7   0.545  11.058  10.328
   43    HB2  ALA   7           HB2      ALA   7  -0.292  11.180  11.875
   44    HB3  ALA   7           HB3      ALA   7   0.979  12.333  11.466
   45    H    GLY   8           H        GLY   8  -1.313  11.856   8.076
   46    HA2  GLY   8           HA2      GLY   8  -4.037  10.957   8.614
   47    HA3  GLY   8           HA3      GLY   8  -3.286  11.109   7.032
   48    H    ASN   9           H        ASN   9  -4.533   8.931   7.030
   49    HA   ASN   9           HA       ASN   9  -3.434   6.697   8.361
   50    HB2  ASN   9           HB2      ASN   9  -5.709   6.834   7.233
   51    HB3  ASN   9           HB3      ASN   9  -4.865   6.616   5.701
   52   HD21  ASN   9          HD21      ASN   9  -5.732   4.648   5.207
   53   HD22  ASN   9          HD22      ASN   9  -5.402   3.212   6.105
   54    H    CYS  10           H        CYS  10  -1.728   5.455   7.944
   55    HA   CYS  10           HA       CYS  10   0.166   4.624   7.018
   56    HB2  CYS  10           HB2      CYS  10  -1.097   5.506   4.416
   57    HB3  CYS  10           HB3      CYS  10   0.332   4.487   4.546
   58    HG   CYS  10           HG       CYS  10  -1.557   2.682   3.919
   59    H    GLY  11           H        GLY  11  -0.198   7.577   7.681
   60    HA2  GLY  11           HA2      GLY  11   1.430   9.121   5.979
   61    HA3  GLY  11           HA3      GLY  11   1.074   9.487   7.659
   62    H    ALA  12           H        ALA  12   2.260   7.218   8.855
   63    HA   ALA  12           HA       ALA  12   5.010   7.079   7.982
   64    HB1  ALA  12           HB1      ALA  12   5.965   7.983  10.046
   65    HB2  ALA  12           HB2      ALA  12   4.348   8.402  10.613
   66    HB3  ALA  12           HB3      ALA  12   5.018   9.202   9.189
   67    H    ARG  13           H        ARG  13   6.266   5.541   9.213
   68    HA   ARG  13           HA       ARG  13   4.905   3.927  11.192
   69    HB2  ARG  13           HB2      ARG  13   5.275   1.809   9.931
   70    HB3  ARG  13           HB3      ARG  13   4.085   2.864   9.184
   71    HG2  ARG  13           HG2      ARG  13   5.223   2.424   7.306
   72    HG3  ARG  13           HG3      ARG  13   6.341   3.651   7.904
   73    HD2  ARG  13           HD2      ARG  13   7.600   1.802   9.047
   74    HD3  ARG  13           HD3      ARG  13   6.569   0.660   8.188
   75    HE   ARG  13           HE       ARG  13   7.682   1.155   6.221
   76   HH11  ARG  13          HH11      ARG  13   9.482   1.915   5.061
   77   HH12  ARG  13          HH12      ARG  13  10.526   3.100   5.779
   78   HH21  ARG  13          HH21      ARG  13   8.710   3.313   8.765
   79   HH22  ARG  13          HH22      ARG  13  10.087   3.894   7.887
   80    H    GLY  14           H        GLY  14   6.354   2.347  12.203
   81    HA2  GLY  14           HA2      GLY  14   9.085   2.127  11.564
   82    HA3  GLY  14           HA3      GLY  14   8.889   3.401  12.758
   83    H    ALA  15           H        ALA  15  10.374   1.158  13.321
   84    HA   ALA  15           HA       ALA  15  10.726  -0.414  14.910
   85    HB1  ALA  15           HB1      ALA  15   8.394   1.049  16.069
   86    HB2  ALA  15           HB2      ALA  15  10.065   0.968  16.630
   87    HB3  ALA  15           HB3      ALA  15   8.992  -0.415  16.852
   88    H    LEU  16           H        LEU  16   7.248  -0.662  15.351
   89    HA   LEU  16           HA       LEU  16   7.376  -3.378  14.226
   90    HB2  LEU  16           HB2      LEU  16   5.457  -3.909  15.669
   91    HB3  LEU  16           HB3      LEU  16   6.856  -3.390  16.589
   92    HG   LEU  16           HG       LEU  16   5.251  -1.093  16.062
   93   HD11  LEU  16          HD11      LEU  16   3.396  -2.644  15.709
   94   HD12  LEU  16          HD12      LEU  16   3.186  -1.716  17.194
   95   HD13  LEU  16          HD13      LEU  16   3.721  -3.394  17.272
   96   HD21  LEU  16          HD21      LEU  16   6.816  -1.453  17.943
   97   HD22  LEU  16          HD22      LEU  16   5.689  -2.626  18.623
   98   HD23  LEU  16          HD23      LEU  16   5.216  -0.934  18.471
   99    H    SER  17           H        SER  17   5.370  -4.162  13.172
  100    HA   SER  17           HA       SER  17   4.444  -2.255  11.245
  101    HB2  SER  17           HB2      SER  17   2.874  -4.319  10.742
  102    HB3  SER  17           HB3      SER  17   4.598  -4.386  10.363
  103    HG   SER  17           HG       SER  17   3.192  -5.937  12.029
  104    H    ALA  18           H        ALA  18   3.073  -0.705  11.861
  105    HA   ALA  18           HA       ALA  18   0.989  -1.227  13.827
  106    HB1  ALA  18           HB1      ALA  18   2.372   0.854  13.886
  107    HB2  ALA  18           HB2      ALA  18   0.631   1.136  13.861
  108    HB3  ALA  18           HB3      ALA  18   1.581   1.356  12.392
  109    H    HIS  19           H        HIS  19   1.340  -1.530  10.567
  110    HA   HIS  19           HA       HIS  19  -1.454  -0.885   9.966
  111    HB2  HIS  19           HB2      HIS  19   0.892  -1.349   8.117
  112    HB3  HIS  19           HB3      HIS  19  -0.758  -1.055   7.579
  113    HD2  HIS  19           HD2      HIS  19  -1.597   1.567   7.669
  114    HE1  HIS  19           HE1      HIS  19   2.011   3.217   9.084
  115    H    THR  20           H        THR  20  -0.362  -3.347  11.354
  116    HA   THR  20           HA       THR  20  -0.719  -5.515   9.508
  117    HB   THR  20           HB       THR  20  -0.712  -5.600  12.532
  118    HG1  THR  20           HG1      THR  20   1.306  -4.994  12.220
  119   HG21  THR  20          HG21      THR  20  -1.403  -7.607  10.835
  120   HG22  THR  20          HG22      THR  20  -0.658  -7.855  12.413
  121   HG23  THR  20          HG23      THR  20   0.338  -7.857  10.957
  122    H    LEU  21           H        LEU  21  -2.598  -6.331   8.822
  123    HA   LEU  21           HA       LEU  21  -4.804  -6.807  10.572
  124    HB2  LEU  21           HB2      LEU  21  -4.775  -4.307   9.317
  125    HB3  LEU  21           HB3      LEU  21  -5.888  -5.275   8.369
  126    HG   LEU  21           HG       LEU  21  -6.442  -5.636  11.169
  127   HD11  LEU  21          HD11      LEU  21  -5.452  -3.477  11.535
  128   HD12  LEU  21          HD12      LEU  21  -7.206  -3.331  11.640
  129   HD13  LEU  21          HD13      LEU  21  -6.363  -2.788  10.191
  130   HD21  LEU  21          HD21      LEU  21  -7.950  -4.481   8.832
  131   HD22  LEU  21          HD22      LEU  21  -8.658  -4.730  10.427
  132   HD23  LEU  21          HD23      LEU  21  -8.073  -6.109   9.498
  133    H    LEU  22           H        LEU  22  -6.673  -7.801   9.325
  134    HA   LEU  22           HA       LEU  22  -5.721  -9.912   7.726
  135    HB2  LEU  22           HB2      LEU  22  -7.695 -10.130   9.108
  136    HB3  LEU  22           HB3      LEU  22  -8.527  -8.901   8.175
  137    HG   LEU  22           HG       LEU  22  -8.480 -10.402   6.204
  138   HD11  LEU  22          HD11      LEU  22  -6.982 -12.125   8.110
  139   HD12  LEU  22          HD12      LEU  22  -6.734 -11.864   6.383
  140   HD13  LEU  22          HD13      LEU  22  -8.057 -12.891   6.939
  141   HD21  LEU  22          HD21      LEU  22 -10.088 -12.101   7.166
  142   HD22  LEU  22          HD22      LEU  22 -10.483 -10.404   7.450
  143   HD23  LEU  22          HD23      LEU  22  -9.770 -11.372   8.741
  144    H    PHE  23           H        PHE  23  -7.672  -7.063   6.785
  145    HA   PHE  23           HA       PHE  23  -7.496  -7.793   3.986
  146    HB2  PHE  23           HB2      PHE  23  -8.728  -5.400   5.366
  147    HB3  PHE  23           HB3      PHE  23  -8.798  -5.685   3.627
  148    HD1  PHE  23           HD1      PHE  23 -10.113  -6.619   6.883
  149    HD2  PHE  23           HD2      PHE  23 -10.116  -7.546   2.727
  150    HE1  PHE  23           HE1      PHE  23 -12.137  -7.980   7.192
  151    HE2  PHE  23           HE2      PHE  23 -12.143  -8.909   3.029
  152    HZ   PHE  23           HZ       PHE  23 -13.155  -9.127   5.262
  153    H    ASP  24           H        ASP  24  -6.075  -5.511   6.175
  154    HA   ASP  24           HA       ASP  24  -4.363  -4.507   4.024
  155    HB2  ASP  24           HB2      ASP  24  -3.892  -2.587   5.715
  156    HB3  ASP  24           HB3      ASP  24  -5.363  -2.552   4.750
  157    H    LEU  25           H        LEU  25  -3.159  -6.519   4.416
  158    HA   LEU  25           HA       LEU  25  -1.843  -7.294   6.678
  159    HB2  LEU  25           HB2      LEU  25  -0.934  -7.295   3.811
  160    HB3  LEU  25           HB3      LEU  25   0.010  -8.041   5.087
  161    HG   LEU  25           HG       LEU  25  -2.826  -8.811   4.412
  162   HD11  LEU  25          HD11      LEU  25  -1.162  -9.276   2.599
  163   HD12  LEU  25          HD12      LEU  25  -1.976 -10.697   3.258
  164   HD13  LEU  25          HD13      LEU  25  -0.321 -10.326   3.741
  165   HD21  LEU  25          HD21      LEU  25  -2.549  -9.498   6.585
  166   HD22  LEU  25          HD22      LEU  25  -0.818  -9.773   6.390
  167   HD23  LEU  25          HD23      LEU  25  -1.972 -10.909   5.697
  168    HA   PRO  26           HA       PRO  26   1.170  -4.543   8.370
  169    HB2  PRO  26           HB2      PRO  26   3.487  -6.046   7.537
  170    HB3  PRO  26           HB3      PRO  26   2.771  -5.922   9.142
  171    HG2  PRO  26           HG2      PRO  26   2.439  -8.011   7.098
  172    HG3  PRO  26           HG3      PRO  26   2.186  -8.099   8.848
  173    HD2  PRO  26           HD2      PRO  26   0.133  -8.142   7.120
  174    HD3  PRO  26           HD3      PRO  26   0.006  -7.329   8.694
  175    HA   PRO  27           HA       PRO  27   2.789  -1.541   5.625
  176    HB2  PRO  27           HB2      PRO  27   5.397  -1.854   7.026
  177    HB3  PRO  27           HB3      PRO  27   4.487  -0.385   6.637
  178    HG2  PRO  27           HG2      PRO  27   4.458  -1.387   9.087
  179    HG3  PRO  27           HG3      PRO  27   3.000  -0.685   8.370
  180    HD2  PRO  27           HD2      PRO  27   3.682  -3.541   8.846
  181    HD3  PRO  27           HD3      PRO  27   2.103  -2.740   8.851
  182    H    ALA  28           H        ALA  28   4.232  -4.637   5.698
  183    HA   ALA  28           HA       ALA  28   6.447  -4.373   4.053
  184    HB1  ALA  28           HB1      ALA  28   5.473  -6.778   3.274
  185    HB2  ALA  28           HB2      ALA  28   4.610  -6.547   4.794
  186    HB3  ALA  28           HB3      ALA  28   6.375  -6.509   4.765
  187    H    LEU  29           H        LEU  29   3.005  -4.475   3.200
  188    HA   LEU  29           HA       LEU  29   3.804  -4.157   0.387
  189    HB2  LEU  29           HB2      LEU  29   1.985  -5.899   1.456
  190    HB3  LEU  29           HB3      LEU  29   0.967  -4.583   0.898
  191    HG   LEU  29           HG       LEU  29   1.799  -4.799  -1.348
  192   HD11  LEU  29          HD11      LEU  29   3.262  -7.125  -1.462
  193   HD12  LEU  29          HD12      LEU  29   3.888  -6.342  -0.012
  194   HD13  LEU  29          HD13      LEU  29   3.919  -5.491  -1.555
  195   HD21  LEU  29          HD21      LEU  29   0.173  -6.287  -1.570
  196   HD22  LEU  29          HD22      LEU  29   0.427  -6.886   0.070
  197   HD23  LEU  29          HD23      LEU  29   1.355  -7.559  -1.270
  198    H    LEU  30           H        LEU  30   0.806  -3.175   2.053
  199    HA   LEU  30           HA       LEU  30   0.451  -0.878   0.476
  200    HB2  LEU  30           HB2      LEU  30  -1.390  -1.993   1.662
  201    HB3  LEU  30           HB3      LEU  30  -0.698  -1.514   3.197
  202    HG   LEU  30           HG       LEU  30  -1.078   0.857   2.596
  203   HD11  LEU  30          HD11      LEU  30  -1.064   0.914   0.261
  204   HD12  LEU  30          HD12      LEU  30  -2.741   1.228   0.710
  205   HD13  LEU  30          HD13      LEU  30  -2.269  -0.370   0.137
  206   HD21  LEU  30          HD21      LEU  30  -3.217   0.839   3.373
  207   HD22  LEU  30          HD22      LEU  30  -2.789  -0.839   3.706
  208   HD23  LEU  30          HD23      LEU  30  -3.725  -0.436   2.265
  209    H    GLY  31           H        GLY  31   1.693  -1.125   3.826
  210    HA2  GLY  31           HA2      GLY  31   1.920   1.637   4.284
  211    HA3  GLY  31           HA3      GLY  31   2.829   0.394   5.122
  212    H    GLU  32           H        GLU  32   4.458  -0.634   3.271
  213    HA   GLU  32           HA       GLU  32   6.465   1.353   3.038
  214    HB2  GLU  32           HB2      GLU  32   6.934  -1.000   3.486
  215    HB3  GLU  32           HB3      GLU  32   6.318  -1.434   1.896
  216    HG2  GLU  32           HG2      GLU  32   8.674  -1.464   1.747
  217    HG3  GLU  32           HG3      GLU  32   8.131  -0.015   0.904
  218    H    LEU  33           H        LEU  33   4.407  -0.248   0.605
  219    HA   LEU  33           HA       LEU  33   5.724   0.976  -1.588
  220    HB2  LEU  33           HB2      LEU  33   3.005  -0.330  -1.415
  221    HB3  LEU  33           HB3      LEU  33   3.730   0.253  -2.910
  222    HG   LEU  33           HG       LEU  33   4.940  -1.871  -1.139
  223   HD11  LEU  33          HD11      LEU  33   2.933  -2.742  -2.104
  224   HD12  LEU  33          HD12      LEU  33   4.305  -3.404  -2.988
  225   HD13  LEU  33          HD13      LEU  33   3.356  -2.096  -3.689
  226   HD21  LEU  33          HD21      LEU  33   5.978  -2.051  -3.700
  227   HD22  LEU  33          HD22      LEU  33   6.796  -1.414  -2.273
  228   HD23  LEU  33          HD23      LEU  33   5.945  -0.321  -3.366
  229    H    CYS  34           H        CYS  34   2.855   1.940   0.285
  230    HA   CYS  34           HA       CYS  34   2.191   4.059  -1.508
  231    HB2  CYS  34           HB2      CYS  34   0.568   4.758   0.084
  232    HB3  CYS  34           HB3      CYS  34   0.593   2.998   0.134
  233    HG   CYS  34           HG       CYS  34   2.389   3.111   2.451
  234    H    ALA  35           H        ALA  35   4.313   3.808   1.276
  235    HA   ALA  35           HA       ALA  35   4.621   6.678   1.486
  236    HB1  ALA  35           HB1      ALA  35   6.630   5.329   2.962
  237    HB2  ALA  35           HB2      ALA  35   5.110   4.455   3.169
  238    HB3  ALA  35           HB3      ALA  35   5.201   6.173   3.556
  239    H    VAL  36           H        VAL  36   6.879   3.996   0.750
  240    HA   VAL  36           HA       VAL  36   9.019   5.710   0.085
  241    HB   VAL  36           HB       VAL  36   8.567   2.783  -0.491
  242   HG11  VAL  36          HG11      VAL  36  10.279   2.771  -1.918
  243   HG12  VAL  36          HG12      VAL  36  11.317   3.468  -0.674
  244   HG13  VAL  36          HG13      VAL  36  10.428   4.523  -1.774
  245   HG21  VAL  36          HG21      VAL  36  10.095   2.435   1.300
  246   HG22  VAL  36          HG22      VAL  36   8.899   3.606   1.857
  247   HG23  VAL  36          HG23      VAL  36  10.505   4.148   1.367
  248    H    LEU  37           H        LEU  37   6.655   4.064  -2.043
  249    HA   LEU  37           HA       LEU  37   7.936   5.030  -4.409
  250    HB2  LEU  37           HB2      LEU  37   5.157   3.933  -4.066
  251    HB3  LEU  37           HB3      LEU  37   5.914   4.282  -5.607
  252    HG   LEU  37           HG       LEU  37   6.836   2.206  -3.617
  253   HD11  LEU  37          HD11      LEU  37   5.416   1.996  -6.259
  254   HD12  LEU  37          HD12      LEU  37   4.812   1.510  -4.676
  255   HD13  LEU  37          HD13      LEU  37   6.156   0.638  -5.413
  256   HD21  LEU  37          HD21      LEU  37   8.811   2.466  -4.641
  257   HD22  LEU  37          HD22      LEU  37   8.115   3.456  -5.925
  258   HD23  LEU  37          HD23      LEU  37   8.041   1.697  -6.030
  259    H    ASP  38           H        ASP  38   5.780   6.453  -2.174
  260    HA   ASP  38           HA       ASP  38   4.385   8.247  -3.793
  261    HB2  ASP  38           HB2      ASP  38   3.789   7.989  -1.459
  262    HB3  ASP  38           HB3      ASP  38   5.374   8.557  -0.944
  263    H    SER  39           H        SER  39   7.625   8.408  -2.451
  264    HA   SER  39           HA       SER  39   8.066  11.069  -3.562
  265    HB2  SER  39           HB2      SER  39   9.896   9.256  -1.970
  266    HB3  SER  39           HB3      SER  39  10.280  10.906  -2.465
  267    HG   SER  39           HG       SER  39   7.883  10.780  -1.207
  268    H    CYS  40           H        CYS  40   7.894   8.213  -4.945
  269    HA   CYS  40           HA       CYS  40  10.371   7.843  -6.258
  270    HB2  CYS  40           HB2      CYS  40   8.640   6.088  -6.070
  271    HB3  CYS  40           HB3      CYS  40   7.613   7.001  -7.179
  272    HG   CYS  40           HG       CYS  40   8.915   4.708  -8.357
  273    H    ASP  41           H        ASP  41  11.110   8.486  -8.211
  274    HA   ASP  41           HA       ASP  41   9.506  10.373  -9.771
  275    HB2  ASP  41           HB2      ASP  41  11.171  11.520  -8.152
  276    HB3  ASP  41           HB3      ASP  41  12.419  10.926  -9.245
  277    H    GLY  42           H        GLY  42   9.637   7.904 -10.596
  278    HA2  GLY  42           HA2      GLY  42  10.007   6.979 -12.729
  279    HA3  GLY  42           HA3      GLY  42  11.372   8.062 -12.938
  280    H    ALA  43           H        ALA  43  12.042   6.978 -10.008
  281    HA   ALA  43           HA       ALA  43  14.066   5.202 -10.838
  282    HB1  ALA  43           HB1      ALA  43  12.885   5.550  -8.082
  283    HB2  ALA  43           HB2      ALA  43  14.219   6.481  -8.764
  284    HB3  ALA  43           HB3      ALA  43  14.413   4.756  -8.457
  285    H    LEU  44           H        LEU  44  10.902   4.615  -9.371
  286    HA   LEU  44           HA       LEU  44  11.084   1.807 -10.258
  287    HB2  LEU  44           HB2      LEU  44   9.858   2.939  -7.730
  288    HB3  LEU  44           HB3      LEU  44   9.340   1.404  -8.390
  289    HG   LEU  44           HG       LEU  44  10.898   0.756  -6.793
  290   HD11  LEU  44          HD11      LEU  44  11.384  -0.102  -9.136
  291   HD12  LEU  44          HD12      LEU  44  12.678  -0.241  -7.947
  292   HD13  LEU  44          HD13      LEU  44  12.728   1.041  -9.156
  293   HD21  LEU  44          HD21      LEU  44  13.107   1.858  -6.518
  294   HD22  LEU  44          HD22      LEU  44  11.736   2.904  -6.152
  295   HD23  LEU  44          HD23      LEU  44  12.596   3.080  -7.681
  296    H    GLY  45           H        GLY  45   9.312   4.746 -10.075
  297    HA2  GLY  45           HA2      GLY  45   7.625   5.474 -11.492
  298    HA3  GLY  45           HA3      GLY  45   7.445   3.827 -12.081
  299    H    TRP  46           H        TRP  46   6.018   6.226 -10.220
  300    HA   TRP  46           HA       TRP  46   4.773   4.869  -8.147
  301    HB2  TRP  46           HB2      TRP  46   2.835   6.518  -8.534
  302    HB3  TRP  46           HB3      TRP  46   4.439   7.191  -8.191
  303    HD1  TRP  46           HD1      TRP  46   1.879   6.836 -11.032
  304    HE1  TRP  46           HE1      TRP  46   2.462   8.531 -12.877
  305    HE3  TRP  46           HE3      TRP  46   6.339   8.533  -9.197
  306    HZ2  TRP  46           HZ2      TRP  46   4.533  10.354 -13.471
  307    HZ3  TRP  46           HZ3      TRP  46   7.553  10.257 -10.463
  308    HH2  TRP  46           HH2      TRP  46   6.669  11.148 -12.555
  309    H    ARG  47           H        ARG  47   3.697   5.147 -11.521
  310    HA   ARG  47           HA       ARG  47   1.540   3.270 -11.111
  311    HB2  ARG  47           HB2      ARG  47   1.126   3.507 -13.534
  312    HB3  ARG  47           HB3      ARG  47   1.123   5.044 -12.697
  313    HG2  ARG  47           HG2      ARG  47   3.509   5.333 -13.468
  314    HG3  ARG  47           HG3      ARG  47   3.261   3.908 -14.477
  315    HD2  ARG  47           HD2      ARG  47   1.448   5.010 -15.646
  316    HD3  ARG  47           HD3      ARG  47   1.587   6.415 -14.589
  317    HE   ARG  47           HE       ARG  47   3.456   7.098 -15.764
  318   HH11  ARG  47          HH11      ARG  47   4.817   7.109 -17.590
  319   HH12  ARG  47          HH12      ARG  47   4.845   5.734 -18.642
  320   HH21  ARG  47          HH21      ARG  47   2.486   3.918 -16.805
  321   HH22  ARG  47          HH22      ARG  47   3.519   3.915 -18.194
  322    H    GLY  48           H        GLY  48   4.756   2.767 -11.303
  323    HA2  GLY  48           HA2      GLY  48   5.106   0.910 -13.371
  324    HA3  GLY  48           HA3      GLY  48   6.048   0.957 -11.890
  325    H    LEU  49           H        LEU  49   4.106   0.322 -10.002
  326    HA   LEU  49           HA       LEU  49   3.924  -2.501 -10.391
  327    HB2  LEU  49           HB2      LEU  49   2.735  -0.745  -8.242
  328    HB3  LEU  49           HB3      LEU  49   2.784  -2.496  -8.197
  329    HG   LEU  49           HG       LEU  49   5.205  -0.668  -8.181
  330   HD11  LEU  49          HD11      LEU  49   3.992  -2.367  -6.002
  331   HD12  LEU  49          HD12      LEU  49   3.928  -0.606  -6.099
  332   HD13  LEU  49          HD13      LEU  49   5.476  -1.423  -5.886
  333   HD21  LEU  49          HD21      LEU  49   5.642  -2.803  -9.304
  334   HD22  LEU  49          HD22      LEU  49   5.019  -3.670  -7.902
  335   HD23  LEU  49          HD23      LEU  49   6.482  -2.696  -7.758
  336    H    ALA  50           H        ALA  50   1.554   0.140 -10.335
  337    HA   ALA  50           HA       ALA  50  -0.762  -1.445 -10.652
  338    HB1  ALA  50           HB1      ALA  50  -1.896   0.614 -11.230
  339    HB2  ALA  50           HB2      ALA  50  -0.347   1.419 -11.483
  340    HB3  ALA  50           HB3      ALA  50  -0.807   0.878  -9.868
  341    H    GLU  51           H        GLU  51   1.367   0.070 -12.992
  342    HA   GLU  51           HA       GLU  51  -0.177  -0.237 -15.282
  343    HB2  GLU  51           HB2      GLU  51   1.828   1.190 -15.168
  344    HB3  GLU  51           HB3      GLU  51   2.838  -0.245 -15.035
  345    HG2  GLU  51           HG2      GLU  51   2.140  -0.955 -17.264
  346    HG3  GLU  51           HG3      GLU  51   1.112   0.469 -17.399
  347    H    ARG  52           H        ARG  52   2.222  -2.378 -13.782
  348    HA   ARG  52           HA       ARG  52   2.260  -4.353 -15.784
  349    HB2  ARG  52           HB2      ARG  52   3.262  -4.069 -13.056
  350    HB3  ARG  52           HB3      ARG  52   2.792  -5.720 -13.438
  351    HG2  ARG  52           HG2      ARG  52   5.081  -5.536 -13.964
  352    HG3  ARG  52           HG3      ARG  52   4.220  -5.536 -15.503
  353    HD2  ARG  52           HD2      ARG  52   4.566  -2.863 -14.427
  354    HD3  ARG  52           HD3      ARG  52   6.101  -3.690 -14.665
  355    HE   ARG  52           HE       ARG  52   4.679  -4.104 -16.979
  356   HH11  ARG  52          HH11      ARG  52   4.941  -2.805 -18.835
  357   HH12  ARG  52          HH12      ARG  52   5.513  -1.179 -18.668
  358   HH21  ARG  52          HH21      ARG  52   5.805  -1.345 -15.180
  359   HH22  ARG  52          HH22      ARG  52   6.007  -0.344 -16.581
  360    H    LEU  53           H        LEU  53   0.238  -4.017 -12.874
  361    HA   LEU  53           HA       LEU  53  -1.040  -6.537 -13.220
  362    HB2  LEU  53           HB2      LEU  53  -1.034  -5.376 -11.054
  363    HB3  LEU  53           HB3      LEU  53  -2.044  -4.105 -11.727
  364    HG   LEU  53           HG       LEU  53  -3.858  -5.736 -12.085
  365   HD11  LEU  53          HD11      LEU  53  -1.822  -7.636 -10.980
  366   HD12  LEU  53          HD12      LEU  53  -2.832  -7.797 -12.416
  367   HD13  LEU  53          HD13      LEU  53  -3.549  -7.952 -10.814
  368   HD21  LEU  53          HD21      LEU  53  -4.477  -4.970 -10.091
  369   HD22  LEU  53          HD22      LEU  53  -2.807  -4.900  -9.527
  370   HD23  LEU  53          HD23      LEU  53  -3.723  -6.402  -9.391
  371    H    SER  54           H        SER  54  -1.808  -3.259 -14.282
  372    HA   SER  54           HA       SER  54  -3.251  -2.430 -15.829
  373    HB2  SER  54           HB2      SER  54  -3.082  -5.252 -16.905
  374    HB3  SER  54           HB3      SER  54  -3.824  -3.902 -17.764
  375    HG   SER  54           HG       SER  54  -1.225  -3.530 -16.816
  376    H    SER  55           H        SER  55  -4.539  -2.870 -13.534
  377    HA   SER  55           HA       SER  55  -6.759  -4.599 -13.637
  378    HB2  SER  55           HB2      SER  55  -7.645  -3.249 -11.770
  379    HB3  SER  55           HB3      SER  55  -5.945  -3.658 -11.534
  380    HG   SER  55           HG       SER  55  -6.577  -1.402 -11.130
  381    H    SER  56           H        SER  56  -6.346  -1.252 -14.688
  382    HA   SER  56           HA       SER  56  -8.673  -1.485 -16.377
  383    HB2  SER  56           HB2      SER  56  -9.717  -0.755 -14.285
  384    HB3  SER  56           HB3      SER  56  -8.602   0.606 -14.185
  385    HG   SER  56           HG       SER  56 -10.910   0.671 -15.290
  386    H    TRP  57           H        TRP  57  -8.680  -0.010 -18.070
  387    HA   TRP  57           HA       TRP  57  -6.155   1.080 -18.787
  388    HB2  TRP  57           HB2      TRP  57  -8.890   1.230 -20.046
  389    HB3  TRP  57           HB3      TRP  57  -7.495   2.052 -20.736
  390    HD1  TRP  57           HD1      TRP  57  -9.186  -1.282 -20.614
  391    HE1  TRP  57           HE1      TRP  57  -7.812  -3.010 -21.936
  392    HE3  TRP  57           HE3      TRP  57  -4.898   1.425 -21.279
  393    HZ2  TRP  57           HZ2      TRP  57  -5.249  -3.201 -23.107
  394    HZ3  TRP  57           HZ3      TRP  57  -3.033   0.397 -22.511
  395    HH2  TRP  57           HH2      TRP  57  -3.207  -1.870 -23.404
  396    H    LEU  58           H        LEU  58  -9.055   2.413 -17.369
  397    HA   LEU  58           HA       LEU  58  -8.163   5.154 -17.753
  398    HB2  LEU  58           HB2      LEU  58 -10.581   4.049 -16.326
  399    HB3  LEU  58           HB3      LEU  58 -10.258   5.752 -16.584
  400    HG   LEU  58           HG       LEU  58 -10.719   3.723 -18.776
  401   HD11  LEU  58          HD11      LEU  58 -12.528   5.926 -17.799
  402   HD12  LEU  58          HD12      LEU  58 -12.721   4.218 -17.401
  403   HD13  LEU  58          HD13      LEU  58 -12.867   4.756 -19.075
  404   HD21  LEU  58          HD21      LEU  58 -11.066   6.031 -20.003
  405   HD22  LEU  58          HD22      LEU  58  -9.466   5.308 -19.846
  406   HD23  LEU  58          HD23      LEU  58  -9.962   6.600 -18.753
  407    H    ASP  59           H        ASP  59  -7.313   2.797 -15.677
  408    HA   ASP  59           HA       ASP  59  -7.466   3.954 -13.120
  409    HB2  ASP  59           HB2      ASP  59  -6.909   1.575 -13.540
  410    HB3  ASP  59           HB3      ASP  59  -5.343   2.070 -14.169
  411    H    VAL  60           H        VAL  60  -5.035   4.259 -15.665
  412    HA   VAL  60           HA       VAL  60  -3.063   5.587 -14.180
  413    HB   VAL  60           HB       VAL  60  -2.261   6.459 -16.383
  414   HG11  VAL  60          HG11      VAL  60  -2.174   3.922 -17.316
  415   HG12  VAL  60          HG12      VAL  60  -2.641   3.634 -15.639
  416   HG13  VAL  60          HG13      VAL  60  -1.163   4.523 -16.002
  417   HG21  VAL  60          HG21      VAL  60  -4.477   4.798 -17.572
  418   HG22  VAL  60          HG22      VAL  60  -3.312   5.816 -18.418
  419   HG23  VAL  60          HG23      VAL  60  -4.559   6.553 -17.410
  420    H    ASP  61           H        ASP  61  -6.003   6.786 -15.601
  421    HA   ASP  61           HA       ASP  61  -5.354   9.526 -15.715
  422    HB2  ASP  61           HB2      ASP  61  -7.975   8.069 -15.451
  423    HB3  ASP  61           HB3      ASP  61  -7.888   9.826 -15.541
  424    H    HIS  62           H        HIS  62  -6.665   7.518 -13.125
  425    HA   HIS  62           HA       HIS  62  -6.942   9.773 -11.339
  426    HB2  HIS  62           HB2      HIS  62  -8.381   7.575 -11.460
  427    HB3  HIS  62           HB3      HIS  62  -7.123   6.940 -10.405
  428    HD2  HIS  62           HD2      HIS  62  -7.684   7.315  -7.819
  429    HE1  HIS  62           HE1      HIS  62 -10.234  10.651  -8.166
  430    H    ILE  63           H        ILE  63  -4.494   7.536 -12.180
  431    HA   ILE  63           HA       ILE  63  -3.066   7.341  -9.777
  432    HB   ILE  63           HB       ILE  63  -2.124   7.196 -12.637
  433   HG12  ILE  63          HG12      ILE  63  -2.383   5.059 -10.508
  434   HG13  ILE  63          HG13      ILE  63  -3.604   5.392 -11.735
  435   HG21  ILE  63          HG21      ILE  63  -0.244   5.984 -10.893
  436   HG22  ILE  63          HG22      ILE  63  -0.507   7.640 -10.348
  437   HG23  ILE  63          HG23      ILE  63  -0.003   7.329 -12.008
  438   HD11  ILE  63          HD11      ILE  63  -1.276   5.040 -13.185
  439   HD12  ILE  63          HD12      ILE  63  -2.584   3.873 -12.979
  440   HD13  ILE  63          HD13      ILE  63  -1.183   3.829 -11.907
  441    H    GLU  64           H        GLU  64  -2.958   9.770 -12.335
  442    HA   GLU  64           HA       GLU  64  -0.783  11.255 -11.329
  443    HB2  GLU  64           HB2      GLU  64  -3.106  12.018 -13.102
  444    HB3  GLU  64           HB3      GLU  64  -1.784  13.117 -12.726
  445    HG2  GLU  64           HG2      GLU  64  -0.195  11.660 -13.782
  446    HG3  GLU  64           HG3      GLU  64  -1.429  10.428 -14.030
  447    H    LYS  65           H        LYS  65  -4.246  11.438 -10.682
  448    HA   LYS  65           HA       LYS  65  -4.233  13.917  -9.346
  449    HB2  LYS  65           HB2      LYS  65  -6.154  11.611  -9.373
  450    HB3  LYS  65           HB3      LYS  65  -6.465  13.085  -8.460
  451    HG2  LYS  65           HG2      LYS  65  -6.767  14.355 -10.338
  452    HG3  LYS  65           HG3      LYS  65  -5.726  13.334 -11.329
  453    HD2  LYS  65           HD2      LYS  65  -7.433  11.620 -11.409
  454    HD3  LYS  65           HD3      LYS  65  -8.466  12.556 -10.330
  455    HE2  LYS  65           HE2      LYS  65  -7.501  13.599 -12.980
  456    HE3  LYS  65           HE3      LYS  65  -8.993  12.678 -12.809
  457    HZ1  LYS  65           HZ1      LYS  65  -8.490  15.082 -11.171
  458    HZ2  LYS  65           HZ2      LYS  65  -9.967  14.350 -11.548
  459    HZ3  LYS  65           HZ3      LYS  65  -9.126  15.212 -12.735
  460    H    GLU  66           H        GLU  66  -4.097  10.602  -7.899
  461    HA   GLU  66           HA       GLU  66  -3.935  11.886  -5.287
  462    HB2  GLU  66           HB2      GLU  66  -3.702   8.909  -5.534
  463    HB3  GLU  66           HB3      GLU  66  -4.383   9.887  -4.248
  464    HG2  GLU  66           HG2      GLU  66  -6.233  10.518  -5.846
  465    HG3  GLU  66           HG3      GLU  66  -5.626   9.242  -6.900
  466    H    VAL  67           H        VAL  67  -1.650  11.164  -7.572
  467    HA   VAL  67           HA       VAL  67   0.376   9.906  -6.130
  468    HB   VAL  67           HB       VAL  67   0.402  10.420  -8.604
  469   HG11  VAL  67          HG11      VAL  67  -0.037  12.724  -8.745
  470   HG12  VAL  67          HG12      VAL  67   1.660  12.543  -9.192
  471   HG13  VAL  67          HG13      VAL  67   1.232  13.120  -7.582
  472   HG21  VAL  67          HG21      VAL  67   3.008  11.058  -8.386
  473   HG22  VAL  67          HG22      VAL  67   2.364   9.446  -8.085
  474   HG23  VAL  67          HG23      VAL  67   2.675  10.538  -6.736
  475    H    ASP  68           H        ASP  68  -0.596  13.291  -6.123
  476    HA   ASP  68           HA       ASP  68   1.585  14.020  -4.335
  477    HB2  ASP  68           HB2      ASP  68  -0.661  15.616  -5.575
  478    HB3  ASP  68           HB3      ASP  68   0.447  16.296  -4.387
  479    H    GLN  69           H        GLN  69  -1.327  12.548  -3.999
  480    HA   GLN  69           HA       GLN  69  -1.952  13.788  -1.410
  481    HB2  GLN  69           HB2      GLN  69  -3.646  11.970  -3.130
  482    HB3  GLN  69           HB3      GLN  69  -4.143  12.690  -1.607
  483    HG2  GLN  69           HG2      GLN  69  -3.455  14.183  -4.131
  484    HG3  GLN  69           HG3      GLN  69  -5.075  13.896  -3.500
  485   HE21  GLN  69          HE21      GLN  69  -5.182  14.584  -1.050
  486   HE22  GLN  69          HE22      GLN  69  -4.599  16.180  -0.742
  487    H    GLY  70           H        GLY  70   0.179  11.706  -2.017
  488    HA2  GLY  70           HA2      GLY  70   0.983  10.244  -0.285
  489    HA3  GLY  70           HA3      GLY  70  -0.681   9.845   0.096
  490    H    LYS  71           H        LYS  71   0.170   9.924  -3.232
  491    HA   LYS  71           HA       LYS  71   0.983   8.338  -4.704
  492    HB2  LYS  71           HB2      LYS  71   2.180   7.006  -3.127
  493    HB3  LYS  71           HB3      LYS  71   0.688   6.420  -2.401
  494    HG2  LYS  71           HG2      LYS  71   1.724   4.687  -3.745
  495    HG3  LYS  71           HG3      LYS  71   0.177   5.174  -4.442
  496    HD2  LYS  71           HD2      LYS  71   1.856   4.878  -6.191
  497    HD3  LYS  71           HD3      LYS  71   1.366   6.568  -6.079
  498    HE2  LYS  71           HE2      LYS  71   3.578   6.063  -4.341
  499    HE3  LYS  71           HE3      LYS  71   3.955   5.510  -5.967
  500    HZ1  LYS  71           HZ1      LYS  71   4.605   7.776  -5.771
  501    HZ2  LYS  71           HZ2      LYS  71   3.088   8.235  -5.171
  502    HZ3  LYS  71           HZ3      LYS  71   3.243   7.725  -6.777
  503    H    SER  72           H        SER  72  -0.096   7.336  -6.272
  504    HA   SER  72           HA       SER  72  -2.850   6.446  -5.761
  505    HB2  SER  72           HB2      SER  72  -2.534   8.752  -6.903
  506    HB3  SER  72           HB3      SER  72  -2.066   7.812  -8.310
  507    HG   SER  72           HG       SER  72  -4.273   8.164  -8.416
  508    H    GLY  73           H        GLY  73   0.131   6.148  -7.589
  509    HA2  GLY  73           HA2      GLY  73  -0.607   4.293  -9.511
  510    HA3  GLY  73           HA3      GLY  73   0.991   4.384  -8.772
  511    H    THR  74           H        THR  74   0.990   3.438  -6.444
  512    HA   THR  74           HA       THR  74  -0.035   0.753  -6.704
  513    HB   THR  74           HB       THR  74   1.677   1.878  -4.479
  514    HG1  THR  74           HG1      THR  74   2.340   1.678  -6.973
  515   HG21  THR  74          HG21      THR  74   1.965  -0.928  -5.232
  516   HG22  THR  74          HG22      THR  74   0.353  -0.536  -4.636
  517   HG23  THR  74          HG23      THR  74   1.767  -0.203  -3.637
  518    H    ARG  75           H        ARG  75  -0.486   3.565  -4.611
  519    HA   ARG  75           HA       ARG  75  -1.941   2.323  -2.561
  520    HB2  ARG  75           HB2      ARG  75  -0.983   4.625  -2.427
  521    HB3  ARG  75           HB3      ARG  75  -2.247   5.172  -3.514
  522    HG2  ARG  75           HG2      ARG  75  -3.942   4.547  -1.907
  523    HG3  ARG  75           HG3      ARG  75  -2.709   3.935  -0.809
  524    HD2  ARG  75           HD2      ARG  75  -1.754   6.184  -0.648
  525    HD3  ARG  75           HD3      ARG  75  -3.001   6.788  -1.738
  526    HE   ARG  75           HE       ARG  75  -4.245   5.517   0.428
  527   HH11  ARG  75          HH11      ARG  75  -5.151   6.744   2.127
  528   HH12  ARG  75          HH12      ARG  75  -4.619   8.372   2.381
  529   HH21  ARG  75          HH21      ARG  75  -2.337   8.337  -0.274
  530   HH22  ARG  75          HH22      ARG  75  -3.016   9.286   1.005
  531    H    GLU  76           H        GLU  76  -3.121   4.006  -5.484
  532    HA   GLU  76           HA       GLU  76  -5.860   3.641  -4.923
  533    HB2  GLU  76           HB2      GLU  76  -5.085   5.265  -6.575
  534    HB3  GLU  76           HB3      GLU  76  -4.478   3.968  -7.602
  535    HG2  GLU  76           HG2      GLU  76  -6.829   3.128  -7.774
  536    HG3  GLU  76           HG3      GLU  76  -7.341   4.566  -6.891
  537    H    LEU  77           H        LEU  77  -3.514   1.673  -6.663
  538    HA   LEU  77           HA       LEU  77  -5.282  -0.230  -7.723
  539    HB2  LEU  77           HB2      LEU  77  -2.927  -0.000  -8.402
  540    HB3  LEU  77           HB3      LEU  77  -2.417  -0.577  -6.829
  541    HG   LEU  77           HG       LEU  77  -3.525  -2.755  -7.314
  542   HD11  LEU  77          HD11      LEU  77  -3.729  -2.840 -10.034
  543   HD12  LEU  77          HD12      LEU  77  -4.387  -1.247  -9.663
  544   HD13  LEU  77          HD13      LEU  77  -5.082  -2.685  -8.913
  545   HD21  LEU  77          HD21      LEU  77  -1.431  -3.279  -7.841
  546   HD22  LEU  77          HD22      LEU  77  -1.134  -1.666  -8.490
  547   HD23  LEU  77          HD23      LEU  77  -1.822  -2.919  -9.522
  548    H    LEU  78           H        LEU  78  -3.468  -0.195  -4.662
  549    HA   LEU  78           HA       LEU  78  -4.522  -2.675  -3.729
  550    HB2  LEU  78           HB2      LEU  78  -3.211  -0.408  -2.209
  551    HB3  LEU  78           HB3      LEU  78  -3.543  -1.998  -1.546
  552    HG   LEU  78           HG       LEU  78  -1.642  -1.372  -3.803
  553   HD11  LEU  78          HD11      LEU  78  -0.707  -0.676  -1.733
  554   HD12  LEU  78          HD12      LEU  78   0.053  -2.203  -2.178
  555   HD13  LEU  78          HD13      LEU  78  -1.202  -2.170  -0.941
  556   HD21  LEU  78          HD21      LEU  78  -2.188  -3.488  -4.403
  557   HD22  LEU  78          HD22      LEU  78  -2.787  -3.907  -2.797
  558   HD23  LEU  78          HD23      LEU  78  -1.051  -3.893  -3.116
  559    H    TRP  79           H        TRP  79  -5.403   0.695  -3.264
  560    HA   TRP  79           HA       TRP  79  -7.408   0.215  -1.277
  561    HB2  TRP  79           HB2      TRP  79  -6.007   2.361  -1.794
  562    HB3  TRP  79           HB3      TRP  79  -7.292   2.702  -2.944
  563    HD1  TRP  79           HD1      TRP  79  -9.518   3.675  -2.008
  564    HE1  TRP  79           HE1      TRP  79 -10.322   4.368   0.337
  565    HE3  TRP  79           HE3      TRP  79  -5.739   1.652   0.779
  566    HZ2  TRP  79           HZ2      TRP  79  -9.466   4.097   3.015
  567    HZ3  TRP  79           HZ3      TRP  79  -5.803   1.918   3.224
  568    HH2  TRP  79           HH2      TRP  79  -7.629   3.115   4.319
  569    H    SER  80           H        SER  80  -7.452  -0.358  -4.579
  570    HA   SER  80           HA       SER  80  -9.910   0.654  -5.423
  571    HB2  SER  80           HB2      SER  80  -9.839  -1.070  -7.178
  572    HB3  SER  80           HB3      SER  80  -8.269  -0.292  -6.970
  573    HG   SER  80           HG       SER  80  -7.447  -2.104  -6.175
  574    H    TRP  81           H        TRP  81  -9.235  -2.388  -3.711
  575    HA   TRP  81           HA       TRP  81 -12.052  -3.103  -3.810
  576    HB2  TRP  81           HB2      TRP  81  -9.549  -4.455  -2.907
  577    HB3  TRP  81           HB3      TRP  81 -11.074  -4.977  -2.192
  578    HD1  TRP  81           HD1      TRP  81  -8.988  -5.326  -5.290
  579    HE1  TRP  81           HE1      TRP  81 -10.203  -6.843  -6.982
  580    HE3  TRP  81           HE3      TRP  81 -13.572  -5.553  -3.035
  581    HZ2  TRP  81           HZ2      TRP  81 -12.767  -7.983  -7.314
  582    HZ3  TRP  81           HZ3      TRP  81 -15.351  -6.877  -4.104
  583    HH2  TRP  81           HH2      TRP  81 -14.955  -8.066  -6.198
  584    H    ALA  82           H        ALA  82 -10.104  -3.550  -0.928
  585    HA   ALA  82           HA       ALA  82 -12.022  -1.882   0.559
  586    HB1  ALA  82           HB1      ALA  82 -12.214  -3.904   1.616
  587    HB2  ALA  82           HB2      ALA  82 -10.862  -3.241   2.534
  588    HB3  ALA  82           HB3      ALA  82 -10.564  -4.389   1.229
  589    H    GLN  83           H        GLN  83  -8.889  -2.977   1.677
  590    HA   GLN  83           HA       GLN  83  -7.943  -0.192   1.643
  591    HB2  GLN  83           HB2      GLN  83  -7.335  -2.389   3.634
  592    HB3  GLN  83           HB3      GLN  83  -6.479  -0.850   3.579
  593    HG2  GLN  83           HG2      GLN  83  -8.645   0.309   3.928
  594    HG3  GLN  83           HG3      GLN  83  -9.409  -1.267   4.128
  595   HE21  GLN  83          HE21      GLN  83  -9.880  -1.487   6.201
  596   HE22  GLN  83          HE22      GLN  83  -8.812  -1.169   7.520
  597    H    LYS  84           H        LYS  84  -6.817  -3.575   1.590
  598    HA   LYS  84           HA       LYS  84  -4.964  -2.799  -0.547
  599    HB2  LYS  84           HB2      LYS  84  -3.417  -3.047   1.191
  600    HB3  LYS  84           HB3      LYS  84  -4.340  -4.331   1.959
  601    HG2  LYS  84           HG2      LYS  84  -3.378  -5.959   0.694
  602    HG3  LYS  84           HG3      LYS  84  -3.227  -4.917  -0.718
  603    HD2  LYS  84           HD2      LYS  84  -1.027  -5.261  -0.061
  604    HD3  LYS  84           HD3      LYS  84  -1.416  -3.688   0.622
  605    HE2  LYS  84           HE2      LYS  84  -1.692  -6.223   2.224
  606    HE3  LYS  84           HE3      LYS  84  -0.167  -5.361   2.105
  607    HZ1  LYS  84           HZ1      LYS  84  -1.440  -3.345   2.869
  608    HZ2  LYS  84           HZ2      LYS  84  -1.188  -4.550   4.030
  609    HZ3  LYS  84           HZ3      LYS  84  -2.696  -4.395   3.274
  610    H    ASN  85           H        ASN  85  -6.632  -5.433   1.125
  611    HA   ASN  85           HA       ASN  85  -7.443  -7.456   0.463
  612    HB2  ASN  85           HB2      ASN  85  -8.943  -5.709  -0.704
  613    HB3  ASN  85           HB3      ASN  85  -8.105  -6.187  -2.180
  614   HD21  ASN  85          HD21      ASN  85  -9.609  -7.311  -3.253
  615   HD22  ASN  85          HD22      ASN  85 -10.438  -8.697  -2.639
  616    H    LYS  86           H        LYS  86  -4.689  -7.154   0.008
  617    HA   LYS  86           HA       LYS  86  -4.326  -9.044  -2.194
  618    HB2  LYS  86           HB2      LYS  86  -3.429  -6.313  -2.165
  619    HB3  LYS  86           HB3      LYS  86  -2.033  -7.380  -2.127
  620    HG2  LYS  86           HG2      LYS  86  -2.394  -6.987  -4.375
  621    HG3  LYS  86           HG3      LYS  86  -3.124  -8.572  -4.111
  622    HD2  LYS  86           HD2      LYS  86  -5.280  -7.112  -3.671
  623    HD3  LYS  86           HD3      LYS  86  -4.412  -5.941  -4.666
  624    HE2  LYS  86           HE2      LYS  86  -5.144  -8.769  -5.421
  625    HE3  LYS  86           HE3      LYS  86  -5.860  -7.288  -6.056
  626    HZ1  LYS  86           HZ1      LYS  86  -3.570  -6.723  -6.873
  627    HZ2  LYS  86           HZ2      LYS  86  -4.304  -8.037  -7.644
  628    HZ3  LYS  86           HZ3      LYS  86  -3.103  -8.303  -6.482
  629    H    THR  87           H        THR  87  -2.037  -9.970  -2.082
  630    HA   THR  87           HA       THR  87  -1.245 -10.198   0.736
  631    HB   THR  87           HB       THR  87  -0.507 -12.487   0.314
  632    HG1  THR  87           HG1      THR  87  -1.242 -13.438  -1.753
  633   HG21  THR  87          HG21      THR  87  -3.170 -12.874  -0.744
  634   HG22  THR  87          HG22      THR  87  -3.153 -11.619   0.495
  635   HG23  THR  87          HG23      THR  87  -2.538 -13.230   0.866
  636    H    ILE  88           H        ILE  88   0.993 -10.575   1.117
  637    HA   ILE  88           HA       ILE  88   2.667  -8.837  -0.285
  638    HB   ILE  88           HB       ILE  88   3.051 -10.848   1.875
  639   HG12  ILE  88          HG12      ILE  88   3.872  -8.848   3.076
  640   HG13  ILE  88          HG13      ILE  88   3.688  -7.896   1.608
  641   HG21  ILE  88          HG21      ILE  88   5.288  -9.662   0.274
  642   HG22  ILE  88          HG22      ILE  88   5.034 -11.342   0.745
  643   HG23  ILE  88          HG23      ILE  88   5.494 -10.145   1.957
  644   HD11  ILE  88          HD11      ILE  88   1.857  -7.456   3.070
  645   HD12  ILE  88          HD12      ILE  88   1.517  -9.177   3.248
  646   HD13  ILE  88          HD13      ILE  88   1.256  -8.383   1.695
  647    H    GLY  89           H        GLY  89   2.317 -12.354  -0.518
  648    HA2  GLY  89           HA2      GLY  89   4.508 -12.841  -2.215
  649    HA3  GLY  89           HA3      GLY  89   3.071 -13.849  -2.095
  650    H    ASP  90           H        ASP  90   1.178 -11.904  -2.951
  651    HA   ASP  90           HA       ASP  90   1.287 -12.268  -5.743
  652    HB2  ASP  90           HB2      ASP  90  -0.815 -12.002  -4.479
  653    HB3  ASP  90           HB3      ASP  90  -0.408 -10.316  -4.175
  654    H    LEU  91           H        LEU  91   1.898  -9.372  -3.761
  655    HA   LEU  91           HA       LEU  91   2.488  -7.744  -6.060
  656    HB2  LEU  91           HB2      LEU  91   2.010  -7.287  -3.305
  657    HB3  LEU  91           HB3      LEU  91   3.588  -6.622  -3.673
  658    HG   LEU  91           HG       LEU  91   2.062  -4.835  -3.939
  659   HD11  LEU  91          HD11      LEU  91   2.092  -5.520  -6.797
  660   HD12  LEU  91          HD12      LEU  91   3.655  -5.612  -5.984
  661   HD13  LEU  91          HD13      LEU  91   2.732  -4.110  -5.952
  662   HD21  LEU  91          HD21      LEU  91   0.024  -6.241  -4.011
  663   HD22  LEU  91          HD22      LEU  91   0.374  -6.617  -5.698
  664   HD23  LEU  91          HD23      LEU  91   0.021  -4.956  -5.220
  665    H    LEU  92           H        LEU  92   4.302  -9.838  -4.003
  666    HA   LEU  92           HA       LEU  92   6.874  -8.771  -4.258
  667    HB2  LEU  92           HB2      LEU  92   6.315 -10.575  -2.704
  668    HB3  LEU  92           HB3      LEU  92   6.016 -11.662  -4.046
  669    HG   LEU  92           HG       LEU  92   8.403 -11.517  -4.676
  670   HD11  LEU  92          HD11      LEU  92   9.162  -9.455  -3.918
  671   HD12  LEU  92          HD12      LEU  92   9.915 -10.601  -2.808
  672   HD13  LEU  92          HD13      LEU  92   8.491  -9.691  -2.305
  673   HD21  LEU  92          HD21      LEU  92   9.259 -12.840  -2.799
  674   HD22  LEU  92          HD22      LEU  92   7.632 -13.334  -3.261
  675   HD23  LEU  92          HD23      LEU  92   7.877 -12.342  -1.823
  676    H    GLN  93           H        GLN  93   5.089 -10.974  -6.368
  677    HA   GLN  93           HA       GLN  93   7.165 -11.551  -8.181
  678    HB2  GLN  93           HB2      GLN  93   4.161 -11.474  -8.516
  679    HB3  GLN  93           HB3      GLN  93   5.258 -12.075  -9.755
  680    HG2  GLN  93           HG2      GLN  93   5.986 -13.857  -8.354
  681    HG3  GLN  93           HG3      GLN  93   5.128 -13.189  -6.966
  682   HE21  GLN  93          HE21      GLN  93   2.992 -13.591  -6.713
  683   HE22  GLN  93          HE22      GLN  93   2.079 -14.630  -7.752
  684    H    VAL  94           H        VAL  94   4.747  -8.974  -8.104
  685    HA   VAL  94           HA       VAL  94   5.463  -7.795 -10.591
  686    HB   VAL  94           HB       VAL  94   4.031  -6.598  -8.207
  687   HG11  VAL  94          HG11      VAL  94   3.707  -5.533 -10.964
  688   HG12  VAL  94          HG12      VAL  94   5.140  -5.072 -10.046
  689   HG13  VAL  94          HG13      VAL  94   3.534  -4.719  -9.409
  690   HG21  VAL  94          HG21      VAL  94   2.521  -8.156  -8.854
  691   HG22  VAL  94          HG22      VAL  94   3.174  -8.268 -10.489
  692   HG23  VAL  94          HG23      VAL  94   2.119  -6.925 -10.050
  693    H    LEU  95           H        LEU  95   6.396  -7.243  -7.232
  694    HA   LEU  95           HA       LEU  95   7.945  -4.930  -7.583
  695    HB2  LEU  95           HB2      LEU  95   8.100  -7.140  -5.540
  696    HB3  LEU  95           HB3      LEU  95   9.111  -5.709  -5.470
  697    HG   LEU  95           HG       LEU  95   6.095  -5.619  -5.445
  698   HD11  LEU  95          HD11      LEU  95   6.683  -4.926  -2.973
  699   HD12  LEU  95          HD12      LEU  95   8.082  -5.961  -3.259
  700   HD13  LEU  95          HD13      LEU  95   6.452  -6.616  -3.421
  701   HD21  LEU  95          HD21      LEU  95   7.506  -3.421  -4.229
  702   HD22  LEU  95          HD22      LEU  95   6.305  -3.408  -5.519
  703   HD23  LEU  95          HD23      LEU  95   8.010  -3.643  -5.903
  704    H    GLN  96           H        GLN  96   8.760  -8.342  -7.925
  705    HA   GLN  96           HA       GLN  96  11.547  -8.076  -8.117
  706    HB2  GLN  96           HB2      GLN  96   9.650 -10.105  -9.303
  707    HB3  GLN  96           HB3      GLN  96  11.397 -10.236  -9.442
  708    HG2  GLN  96           HG2      GLN  96  11.642 -10.434  -7.075
  709    HG3  GLN  96           HG3      GLN  96   9.937 -10.066  -6.819
  710   HE21  GLN  96          HE21      GLN  96  11.503 -12.400  -6.014
  711   HE22  GLN  96          HE22      GLN  96  10.701 -13.767  -6.698
  712    H    GLU  97           H        GLU  97   9.010  -7.813 -10.575
  713    HA   GLU  97           HA       GLU  97  10.707  -7.599 -12.819
  714    HB2  GLU  97           HB2      GLU  97   8.294  -8.044 -13.005
  715    HB3  GLU  97           HB3      GLU  97   7.939  -6.435 -12.392
  716    HG2  GLU  97           HG2      GLU  97   7.654  -6.445 -14.768
  717    HG3  GLU  97           HG3      GLU  97   9.070  -5.475 -14.370
  718    H    MET  98           H        MET  98   9.296  -5.156 -10.675
  719    HA   MET  98           HA       MET  98  10.405  -2.913 -12.018
  720    HB2  MET  98           HB2      MET  98   9.290  -3.254  -9.239
  721    HB3  MET  98           HB3      MET  98   9.875  -1.712  -9.848
  722    HG2  MET  98           HG2      MET  98   7.644  -3.340 -11.050
  723    HG3  MET  98           HG3      MET  98   7.453  -1.908 -10.040
  724    HE1  MET  98           HE1      MET  98   7.616  -3.446 -13.186
  725    HE2  MET  98           HE2      MET  98   9.137  -2.833 -13.837
  726    HE3  MET  98           HE3      MET  98   7.605  -2.153 -14.386
  727    H    GLY  99           H        GLY  99  11.550  -4.934  -9.368
  728    HA2  GLY  99           HA2      GLY  99  13.777  -5.234  -8.729
  729    HA3  GLY  99           HA3      GLY  99  14.231  -3.890  -9.768
  730    H    HIS 100           H        HIS 100  11.684  -3.650  -7.381
  731    HA   HIS 100           HA       HIS 100  12.958  -1.399  -6.152
  732    HB2  HIS 100           HB2      HIS 100  10.427  -1.841  -6.442
  733    HB3  HIS 100           HB3      HIS 100  10.583  -2.837  -4.998
  734    HD2  HIS 100           HD2      HIS 100   8.742  -0.579  -4.239
  735    HE1  HIS 100           HE1      HIS 100  12.039   1.780  -3.093
  736    H    ARG 101           H        ARG 101  14.800  -1.932  -5.146
  737    HA   ARG 101           HA       ARG 101  15.271  -4.209  -3.573
  738    HB2  ARG 101           HB2      ARG 101  16.601  -1.517  -3.707
  739    HB3  ARG 101           HB3      ARG 101  17.223  -2.836  -2.721
  740    HG2  ARG 101           HG2      ARG 101  17.553  -4.201  -4.688
  741    HG3  ARG 101           HG3      ARG 101  16.818  -2.961  -5.707
  742    HD2  ARG 101           HD2      ARG 101  19.225  -2.845  -5.889
  743    HD3  ARG 101           HD3      ARG 101  18.621  -1.408  -5.066
  744    HE   ARG 101           HE       ARG 101  19.346  -3.400  -3.188
  745   HH11  ARG 101          HH11      ARG 101  21.251  -3.139  -1.962
  746   HH12  ARG 101          HH12      ARG 101  22.473  -2.039  -2.506
  747   HH21  ARG 101          HH21      ARG 101  20.716  -1.061  -5.373
  748   HH22  ARG 101          HH22      ARG 101  22.167  -0.853  -4.451
  749    H    ARG 102           H        ARG 102  14.260  -0.926  -2.659
  750    HA   ARG 102           HA       ARG 102  14.512  -1.255   0.125
  751    HB2  ARG 102           HB2      ARG 102  14.238   0.946  -0.983
  752    HB3  ARG 102           HB3      ARG 102  12.567   0.533  -1.343
  753    HG2  ARG 102           HG2      ARG 102  12.535   1.925   0.570
  754    HG3  ARG 102           HG3      ARG 102  12.197   0.279   1.128
  755    HD2  ARG 102           HD2      ARG 102  13.750   1.326   2.642
  756    HD3  ARG 102           HD3      ARG 102  14.576   0.046   1.756
  757    HE   ARG 102           HE       ARG 102  14.919   2.536   0.451
  758   HH11  ARG 102          HH11      ARG 102  16.937   3.593   0.569
  759   HH12  ARG 102          HH12      ARG 102  18.057   3.157   1.817
  760   HH21  ARG 102          HH21      ARG 102  15.972   0.729   3.236
  761   HH22  ARG 102          HH22      ARG 102  17.508   1.524   3.337
  762    H    ALA 103           H        ALA 103  11.831  -1.858  -2.078
  763    HA   ALA 103           HA       ALA 103   9.865  -2.452  -0.152
  764    HB1  ALA 103           HB1      ALA 103   9.456  -2.062  -2.595
  765    HB2  ALA 103           HB2      ALA 103   8.615  -3.457  -1.919
  766    HB3  ALA 103           HB3      ALA 103  10.065  -3.689  -2.895
  767    H    ILE 104           H        ILE 104  12.326  -4.430  -1.716
  768    HA   ILE 104           HA       ILE 104  11.499  -6.942  -0.767
  769    HB   ILE 104           HB       ILE 104  14.261  -5.957  -1.509
  770   HG12  ILE 104          HG12      ILE 104  12.644  -5.896  -3.348
  771   HG13  ILE 104          HG13      ILE 104  13.841  -7.159  -3.618
  772   HG21  ILE 104          HG21      ILE 104  13.620  -8.303  -0.123
  773   HG22  ILE 104          HG22      ILE 104  15.147  -7.907  -0.913
  774   HG23  ILE 104          HG23      ILE 104  13.904  -8.797  -1.793
  775   HD11  ILE 104          HD11      ILE 104  11.991  -8.333  -4.153
  776   HD12  ILE 104          HD12      ILE 104  10.940  -7.365  -3.119
  777   HD13  ILE 104          HD13      ILE 104  11.964  -8.618  -2.413
  778    H    HIS 105           H        HIS 105  13.731  -4.537   0.610
  779    HA   HIS 105           HA       HIS 105  14.549  -6.083   2.820
  780    HB2  HIS 105           HB2      HIS 105  14.495  -3.113   2.329
  781    HB3  HIS 105           HB3      HIS 105  15.082  -3.792   3.841
  782    HD2  HIS 105           HD2      HIS 105  16.370  -2.908   0.415
  783    HE1  HIS 105           HE1      HIS 105  19.235  -5.529   2.052
  784    H    LEU 106           H        LEU 106  11.853  -3.768   2.477
  785    HA   LEU 106           HA       LEU 106  11.096  -4.157   5.245
  786    HB2  LEU 106           HB2      LEU 106  10.645  -2.179   3.325
  787    HB3  LEU 106           HB3      LEU 106   9.063  -2.856   3.654
  788    HG   LEU 106           HG       LEU 106   9.170  -1.137   5.192
  789   HD11  LEU 106          HD11      LEU 106   8.932  -2.161   7.177
  790   HD12  LEU 106          HD12      LEU 106  10.509  -2.946   7.085
  791   HD13  LEU 106          HD13      LEU 106   9.134  -3.626   6.215
  792   HD21  LEU 106          HD21      LEU 106  11.412  -0.396   4.759
  793   HD22  LEU 106          HD22      LEU 106  12.083  -1.806   5.581
  794   HD23  LEU 106          HD23      LEU 106  11.206  -0.583   6.500
  795    H    ILE 107           H        ILE 107  10.239  -5.605   2.218
  796    HA   ILE 107           HA       ILE 107   7.654  -6.511   2.913
  797    HB   ILE 107           HB       ILE 107   8.794  -6.450   0.582
  798   HG12  ILE 107          HG12      ILE 107   7.154  -8.895   1.212
  799   HG13  ILE 107          HG13      ILE 107   6.473  -7.272   1.210
  800   HG21  ILE 107          HG21      ILE 107   9.511  -9.262   1.401
  801   HG22  ILE 107          HG22      ILE 107  10.665  -7.947   1.174
  802   HG23  ILE 107          HG23      ILE 107   9.723  -8.543  -0.195
  803   HD11  ILE 107          HD11      ILE 107   6.901  -9.030  -0.977
  804   HD12  ILE 107          HD12      ILE 107   7.876  -7.580  -1.213
  805   HD13  ILE 107          HD13      ILE 107   6.136  -7.441  -0.962
  806    H    THR 108           H        THR 108  10.768  -7.551   3.881
  807    HA   THR 108           HA       THR 108  10.171 -10.265   4.482
  808    HB   THR 108           HB       THR 108  12.234 -10.250   5.811
  809    HG1  THR 108           HG1      THR 108  12.641  -7.529   5.140
  810   HG21  THR 108          HG21      THR 108  12.399  -8.852   3.140
  811   HG22  THR 108          HG22      THR 108  12.519 -10.583   3.457
  812   HG23  THR 108          HG23      THR 108  13.797  -9.497   4.002
  813    H    ASN 109           H        ASN 109   9.179  -7.388   5.942
  814    HA   ASN 109           HA       ASN 109   9.155  -8.195   8.674
  815    HB2  ASN 109           HB2      ASN 109   8.940  -5.819   7.707
  816    HB3  ASN 109           HB3      ASN 109   7.240  -6.208   7.460
  817   HD21  ASN 109          HD21      ASN 109   6.419  -4.788   8.918
  818   HD22  ASN 109          HD22      ASN 109   6.667  -4.914  10.622
  819    H    TYR 110           H        TYR 110   7.066  -8.797   5.974
  820    HA   TYR 110           HA       TYR 110   4.719  -9.521   7.410
  821    HB2  TYR 110           HB2      TYR 110   4.546  -8.952   5.079
  822    HB3  TYR 110           HB3      TYR 110   5.712 -10.189   4.630
  823    HD1  TYR 110           HD1      TYR 110   2.251  -9.688   5.928
  824    HD2  TYR 110           HD2      TYR 110   5.027 -12.373   4.131
  825    HE1  TYR 110           HE1      TYR 110   0.435 -11.282   5.506
  826    HE2  TYR 110           HE2      TYR 110   3.207 -13.967   3.700
  827    HH   TYR 110           HH       TYR 110   0.560 -14.150   5.131
  828    H    GLY 111           H        GLY 111   4.269 -11.342   8.515
  829    HA2  GLY 111           HA2      GLY 111   5.502 -13.863   7.816
  830    HA3  GLY 111           HA3      GLY 111   6.042 -13.203   9.351
  831    H    ALA 112           H        ALA 112   2.868 -13.412   7.736
  832    HA   ALA 112           HA       ALA 112   1.884 -15.112   9.887
  833    HB1  ALA 112           HB1      ALA 112   0.535 -12.494   9.224
  834    HB2  ALA 112           HB2      ALA 112   1.498 -12.798  10.669
  835    HB3  ALA 112           HB3      ALA 112  -0.003 -13.685  10.407
  836    H    VAL 113           H        VAL 113  -0.107 -16.198   9.343
  837    HA   VAL 113           HA       VAL 113  -0.506 -16.320   6.439
  838    HB   VAL 113           HB       VAL 113  -1.494 -18.261   8.541
  839   HG11  VAL 113          HG11      VAL 113  -1.806 -19.785   6.642
  840   HG12  VAL 113          HG12      VAL 113  -1.317 -18.499   5.538
  841   HG13  VAL 113          HG13      VAL 113  -2.792 -18.331   6.491
  842   HG21  VAL 113          HG21      VAL 113   0.507 -19.234   8.593
  843   HG22  VAL 113          HG22      VAL 113   1.142 -17.851   7.701
  844   HG23  VAL 113          HG23      VAL 113   0.590 -19.282   6.832
  845    H    LEU 114           H        LEU 114  -1.853 -14.566   6.117
  846    HA   LEU 114           HA       LEU 114  -4.574 -14.872   7.197
  847    HB2  LEU 114           HB2      LEU 114  -3.105 -12.274   6.730
  848    HB3  LEU 114           HB3      LEU 114  -4.788 -12.407   7.191
  849    HG   LEU 114           HG       LEU 114  -2.456 -13.322   8.881
  850   HD11  LEU 114          HD11      LEU 114  -2.647 -11.380  10.125
  851   HD12  LEU 114          HD12      LEU 114  -4.256 -11.015   9.502
  852   HD13  LEU 114          HD13      LEU 114  -2.842 -10.797   8.473
  853   HD21  LEU 114          HD21      LEU 114  -5.430 -13.352   9.274
  854   HD22  LEU 114          HD22      LEU 114  -4.324 -13.303  10.646
  855   HD23  LEU 114          HD23      LEU 114  -4.265 -14.654   9.512
  856    H    SER 115           H        SER 115  -6.195 -14.750   5.709
  857    HA   SER 115           HA       SER 115  -5.460 -13.900   2.988
  858    HB2  SER 115           HB2      SER 115  -7.211 -16.259   3.720
  859    HB3  SER 115           HB3      SER 115  -6.881 -15.697   2.082
  860    HG   SER 115           HG       SER 115  -4.576 -16.067   3.425
  861    HA   PRO 116           HA       PRO 116  -9.021 -11.274   3.806
  862    HB2  PRO 116           HB2      PRO 116  -8.839  -9.805   1.535
  863    HB3  PRO 116           HB3      PRO 116  -7.777  -9.546   2.925
  864    HG2  PRO 116           HG2      PRO 116  -7.249 -11.072   0.401
  865    HG3  PRO 116           HG3      PRO 116  -6.197  -9.924   1.250
  866    HD2  PRO 116           HD2      PRO 116  -5.908 -12.604   1.486
  867    HD3  PRO 116           HD3      PRO 116  -5.547 -11.488   2.820
  868    H    SER 117           H        SER 117 -11.153 -11.235   3.093
  869    HA   SER 117           HA       SER 117 -11.764 -12.794   0.677
  870    HB2  SER 117           HB2      SER 117 -13.170 -13.027   3.348
  871    HB3  SER 117           HB3      SER 117 -13.687 -13.816   1.858
  872    HG   SER 117           HG       SER 117 -11.048 -14.233   2.576
  873    H    GLU 118           H        GLU 118 -13.534 -12.133  -0.508
  874    HA   GLU 118           HA       GLU 118 -15.001  -9.777   0.459
  875    HB2  GLU 118           HB2      GLU 118 -13.831 -10.116  -2.316
  876    HB3  GLU 118           HB3      GLU 118 -14.915  -8.820  -1.831
  877    HG2  GLU 118           HG2      GLU 118 -12.235  -9.309  -0.556
  878    HG3  GLU 118           HG3      GLU 118 -12.491  -8.215  -1.915
  879    H    LYS 119           H        LYS 119 -17.134  -9.585  -0.312
  880    HA   LYS 119           HA       LYS 119 -18.168 -12.034  -1.584
  881    HB2  LYS 119           HB2      LYS 119 -18.904 -11.755   0.756
  882    HB3  LYS 119           HB3      LYS 119 -19.576 -10.180   0.352
  883    HG2  LYS 119           HG2      LYS 119 -21.179 -11.229  -1.151
  884    HG3  LYS 119           HG3      LYS 119 -20.488 -12.813  -0.793
  885    HD2  LYS 119           HD2      LYS 119 -21.103 -12.534   1.570
  886    HD3  LYS 119           HD3      LYS 119 -21.822 -10.967   1.189
  887    HE2  LYS 119           HE2      LYS 119 -22.684 -13.617   0.032
  888    HE3  LYS 119           HE3      LYS 119 -23.500 -12.763   1.343
  889    HZ1  LYS 119           HZ1      LYS 119 -23.498 -12.216  -1.512
  890    HZ2  LYS 119           HZ2      LYS 119 -23.437 -10.860  -0.502
  891    HZ3  LYS 119           HZ3      LYS 119 -24.711 -11.962  -0.360
  892    H    SER 120           H        SER 120 -19.115 -11.800  -3.508
  893    HA   SER 120           HA       SER 120 -20.121  -9.139  -4.262
  894    HB2  SER 120           HB2      SER 120 -18.589 -11.072  -6.024
  895    HB3  SER 120           HB3      SER 120 -19.326  -9.566  -6.572
  896    HG   SER 120           HG       SER 120 -17.726  -9.191  -4.406
  897    H    TYR 121           H        TYR 121 -21.979  -9.095  -5.528
  898    HA   TYR 121           HA       TYR 121 -23.760 -11.282  -5.229
  899    HB2  TYR 121           HB2      TYR 121 -23.954  -8.729  -6.832
  900    HB3  TYR 121           HB3      TYR 121 -25.261  -9.903  -6.733
  901    HD1  TYR 121           HD1      TYR 121 -23.447  -7.273  -4.979
  902    HD2  TYR 121           HD2      TYR 121 -26.452 -10.264  -4.612
  903    HE1  TYR 121           HE1      TYR 121 -24.240  -6.216  -2.905
  904    HE2  TYR 121           HE2      TYR 121 -27.253  -9.212  -2.540
  905    HH   TYR 121           HH       TYR 121 -25.720  -7.380  -0.697
  906    H    GLN 122           H        GLN 122 -21.819 -10.085  -7.902
  907    HA   GLN 122           HA       GLN 122 -22.081 -12.630  -9.252
  908    HB2  GLN 122           HB2      GLN 122 -22.758 -11.639 -11.402
  909    HB3  GLN 122           HB3      GLN 122 -23.989 -11.413 -10.169
  910    HG2  GLN 122           HG2      GLN 122 -23.231  -9.108  -9.843
  911    HG3  GLN 122           HG3      GLN 122 -22.008  -9.340 -11.093
  912   HE21  GLN 122          HE21      GLN 122 -24.918  -8.020 -10.538
  913   HE22  GLN 122          HE22      GLN 122 -25.594  -8.089 -12.125
  914    H    GLU 123           H        GLU 123 -20.554 -12.845 -11.037
  915    HA   GLU 123           HA       GLU 123 -18.466 -12.741 -11.907
  916    HB2  GLU 123           HB2      GLU 123 -18.915  -9.787 -11.454
  917    HB3  GLU 123           HB3      GLU 123 -17.521 -10.436 -12.309
  918    HG2  GLU 123           HG2      GLU 123 -20.404 -10.761 -13.119
  919    HG3  GLU 123           HG3      GLU 123 -19.230  -9.674 -13.857
  920    H    GLY 124           H        GLY 124 -17.358  -9.950 -10.261
  921    HA2  GLY 124           HA2      GLY 124 -16.566 -10.335  -7.830
  922    HA3  GLY 124           HA3      GLY 124 -15.684 -11.669  -8.563
  Start of MODEL   15
    1    H1   SER   1           HT1      SER   1  21.345  -9.404  -6.277
    2    H2   SER   1           HT2      SER   1  19.870  -9.641  -5.486
    3    H3   SER   1           HT3      SER   1  21.003 -10.894  -5.550
    4    HA   SER   1           HA       SER   1  21.392 -10.165  -3.454
    5    HB2  SER   1           HB2      SER   1  23.104  -8.032  -4.607
    6    HB3  SER   1           HB3      SER   1  23.529  -9.360  -3.523
    7    HG   SER   1           HG       SER   1  22.748 -10.303  -5.925
    8    H    GLU   2           H        GLU   2  19.007  -8.966  -4.112
    9    HA   GLU   2           HA       GLU   2  17.569  -7.319  -3.511
   10    HB2  GLU   2           HB2      GLU   2  19.772  -6.707  -1.538
   11    HB3  GLU   2           HB3      GLU   2  18.175  -5.973  -1.491
   12    HG2  GLU   2           HG2      GLU   2  17.165  -8.168  -1.160
   13    HG3  GLU   2           HG3      GLU   2  18.758  -8.918  -1.235
   14    H    PHE   3           H        PHE   3  18.934  -6.688  -5.787
   15    HA   PHE   3           HA       PHE   3  20.131  -4.095  -5.646
   16    HB2  PHE   3           HB2      PHE   3  19.152  -5.772  -7.954
   17    HB3  PHE   3           HB3      PHE   3  19.810  -4.156  -8.181
   18    HD1  PHE   3           HD1      PHE   3  20.560  -7.624  -7.809
   19    HD2  PHE   3           HD2      PHE   3  22.172  -3.713  -7.351
   20    HE1  PHE   3           HE1      PHE   3  22.836  -8.559  -7.861
   21    HE2  PHE   3           HE2      PHE   3  24.450  -4.640  -7.403
   22    HZ   PHE   3           HZ       PHE   3  24.783  -7.066  -7.660
   23    H    GLY   4           H        GLY   4  19.278  -2.104  -6.233
   24    HA2  GLY   4           HA2      GLY   4  16.675  -1.718  -7.256
   25    HA3  GLY   4           HA3      GLY   4  16.639  -1.573  -5.506
   26    H    SER   5           H        SER   5  15.877   0.632  -6.338
   27    HA   SER   5           HA       SER   5  18.196   2.377  -6.854
   28    HB2  SER   5           HB2      SER   5  16.452   2.538  -8.560
   29    HB3  SER   5           HB3      SER   5  15.242   2.873  -7.322
   30    HG   SER   5           HG       SER   5  15.808   4.845  -8.034
   31    H    MET   6           H        MET   6  18.876   3.668  -5.265
   32    HA   MET   6           HA       MET   6  17.344   3.796  -2.802
   33    HB2  MET   6           HB2      MET   6  20.130   4.709  -3.523
   34    HB3  MET   6           HB3      MET   6  19.403   4.988  -1.947
   35    HG2  MET   6           HG2      MET   6  19.229   2.617  -1.558
   36    HG3  MET   6           HG3      MET   6  19.813   2.275  -3.184
   37    HE1  MET   6           HE1      MET   6  20.493   3.523   0.306
   38    HE2  MET   6           HE2      MET   6  21.299   4.917  -0.415
   39    HE3  MET   6           HE3      MET   6  22.246   3.688   0.427
   40    H    ALA   7           H        ALA   7  15.687   5.093  -4.028
   41    HA   ALA   7           HA       ALA   7  16.162   7.917  -3.485
   42    HB1  ALA   7           HB1      ALA   7  16.563   7.158  -6.016
   43    HB2  ALA   7           HB2      ALA   7  15.857   8.717  -5.593
   44    HB3  ALA   7           HB3      ALA   7  14.814   7.377  -6.069
   45    H    GLY   8           H        GLY   8  14.236   9.099  -3.107
   46    HA2  GLY   8           HA2      GLY   8  11.956   9.398  -2.738
   47    HA3  GLY   8           HA3      GLY   8  11.672   7.786  -3.375
   48    H    ASN   9           H        ASN   9  14.078   7.600  -1.099
   49    HA   ASN   9           HA       ASN   9  12.429   6.205   0.756
   50    HB2  ASN   9           HB2      ASN   9  15.321   7.078   0.860
   51    HB3  ASN   9           HB3      ASN   9  14.552   6.167   2.154
   52   HD21  ASN   9          HD21      ASN   9  16.776   5.280   0.709
   53   HD22  ASN   9          HD22      ASN   9  16.317   3.874  -0.183
   54    H    CYS  10           H        CYS  10  11.782   6.775   2.820
   55    HA   CYS  10           HA       CYS  10  12.414   9.411   3.852
   56    HB2  CYS  10           HB2      CYS  10  10.067  10.082   4.082
   57    HB3  CYS  10           HB3      CYS  10  10.484   9.839   2.389
   58    HG   CYS  10           HG       CYS  10   8.785   7.951   1.867
   59    H    GLY  11           H        GLY  11  11.410   9.720   6.059
   60    HA2  GLY  11           HA2      GLY  11  11.675   7.206   7.514
   61    HA3  GLY  11           HA3      GLY  11  11.687   8.817   8.213
   62    H    ALA  12           H        ALA  12   9.714   6.165   7.134
   63    HA   ALA  12           HA       ALA  12   7.518   7.164   8.768
   64    HB1  ALA  12           HB1      ALA  12   5.957   6.436   6.797
   65    HB2  ALA  12           HB2      ALA  12   7.378   6.779   5.811
   66    HB3  ALA  12           HB3      ALA  12   6.674   8.047   6.811
   67    H    ARG  13           H        ARG  13   6.037   5.540   9.402
   68    HA   ARG  13           HA       ARG  13   5.463   3.491  10.183
   69    HB2  ARG  13           HB2      ARG  13   6.174   3.047   7.351
   70    HB3  ARG  13           HB3      ARG  13   6.118   1.605   8.352
   71    HG2  ARG  13           HG2      ARG  13   3.986   1.972   7.265
   72    HG3  ARG  13           HG3      ARG  13   3.823   2.151   9.012
   73    HD2  ARG  13           HD2      ARG  13   3.753   4.526   8.840
   74    HD3  ARG  13           HD3      ARG  13   4.216   4.477   7.140
   75    HE   ARG  13           HE       ARG  13   1.871   3.050   7.308
   76   HH11  ARG  13          HH11      ARG  13  -0.171   3.968   6.872
   77   HH12  ARG  13          HH12      ARG  13  -0.397   5.676   7.056
   78   HH21  ARG  13          HH21      ARG  13   2.903   6.291   8.056
   79   HH22  ARG  13          HH22      ARG  13   1.357   7.001   7.733
   80    H    GLY  14           H        GLY  14   7.851   4.367  11.198
   81    HA2  GLY  14           HA2      GLY  14   9.726   2.128  11.070
   82    HA3  GLY  14           HA3      GLY  14  10.006   3.670  11.867
   83    H    ALA  15           H        ALA  15   6.979   2.593  12.700
   84    HA   ALA  15           HA       ALA  15   7.996   1.521  15.242
   85    HB1  ALA  15           HB1      ALA  15   5.168   2.328  15.087
   86    HB2  ALA  15           HB2      ALA  15   6.341   3.629  14.885
   87    HB3  ALA  15           HB3      ALA  15   6.370   2.635  16.340
   88    H    LEU  16           H        LEU  16   5.567   0.420  16.142
   89    HA   LEU  16           HA       LEU  16   5.680  -2.154  14.962
   90    HB2  LEU  16           HB2      LEU  16   3.599  -2.537  16.415
   91    HB3  LEU  16           HB3      LEU  16   5.109  -2.164  17.223
   92    HG   LEU  16           HG       LEU  16   3.752   0.293  16.742
   93   HD11  LEU  16          HD11      LEU  16   2.043  -1.797  18.083
   94   HD12  LEU  16          HD12      LEU  16   1.705  -1.008  16.540
   95   HD13  LEU  16          HD13      LEU  16   1.709  -0.066  18.031
   96   HD21  LEU  16          HD21      LEU  16   5.367  -0.151  18.525
   97   HD22  LEU  16          HD22      LEU  16   4.225  -1.260  19.285
   98   HD23  LEU  16          HD23      LEU  16   3.844   0.459  19.172
   99    H    SER  17           H        SER  17   3.818  -3.324  14.029
  100    HA   SER  17           HA       SER  17   2.708  -1.830  11.863
  101    HB2  SER  17           HB2      SER  17   1.542  -4.043  11.384
  102    HB3  SER  17           HB3      SER  17   3.307  -4.081  11.410
  103    HG   SER  17           HG       SER  17   1.723  -4.707  13.675
  104    H    ALA  18           H        ALA  18   1.094  -0.451  12.184
  105    HA   ALA  18           HA       ALA  18  -1.004  -1.025  14.123
  106    HB1  ALA  18           HB1      ALA  18   0.039   1.250  13.915
  107    HB2  ALA  18           HB2      ALA  18  -1.721   1.231  13.801
  108    HB3  ALA  18           HB3      ALA  18  -0.745   1.393  12.343
  109    H    HIS  19           H        HIS  19  -0.369  -1.676  10.951
  110    HA   HIS  19           HA       HIS  19  -3.188  -1.650  10.130
  111    HB2  HIS  19           HB2      HIS  19  -0.669  -1.848   8.465
  112    HB3  HIS  19           HB3      HIS  19  -2.304  -1.906   7.819
  113    HD2  HIS  19           HD2      HIS  19  -3.532   0.523   7.480
  114    HE1  HIS  19           HE1      HIS  19  -0.390   2.915   8.956
  115    H    THR  20           H        THR  20  -1.713  -3.723  11.825
  116    HA   THR  20           HA       THR  20  -1.425  -6.034  10.189
  117    HB   THR  20           HB       THR  20  -0.177  -6.071  12.181
  118    HG1  THR  20           HG1      THR  20  -2.373  -7.762  12.807
  119   HG21  THR  20          HG21      THR  20  -1.614  -6.147  14.420
  120   HG22  THR  20          HG22      THR  20  -2.698  -5.148  13.453
  121   HG23  THR  20          HG23      THR  20  -1.035  -4.630  13.730
  122    H    LEU  21           H        LEU  21  -3.006  -7.049   9.195
  123    HA   LEU  21           HA       LEU  21  -5.262  -8.107  10.596
  124    HB2  LEU  21           HB2      LEU  21  -5.575  -5.603   9.224
  125    HB3  LEU  21           HB3      LEU  21  -6.506  -6.834   8.395
  126    HG   LEU  21           HG       LEU  21  -6.926  -6.989  11.255
  127   HD11  LEU  21          HD11      LEU  21  -6.493  -4.674  11.407
  128   HD12  LEU  21          HD12      LEU  21  -8.248  -4.846  11.361
  129   HD13  LEU  21          HD13      LEU  21  -7.374  -4.335   9.916
  130   HD21  LEU  21          HD21      LEU  21  -8.425  -8.025   9.712
  131   HD22  LEU  21          HD22      LEU  21  -8.692  -6.502   8.863
  132   HD23  LEU  21          HD23      LEU  21  -9.295  -6.714  10.506
  133    H    LEU  22           H        LEU  22  -6.767  -9.243   8.820
  134    HA   LEU  22           HA       LEU  22  -4.948 -10.886   7.302
  135    HB2  LEU  22           HB2      LEU  22  -7.689 -11.083   8.245
  136    HB3  LEU  22           HB3      LEU  22  -7.507 -11.679   6.607
  137    HG   LEU  22           HG       LEU  22  -5.610 -13.124   7.468
  138   HD11  LEU  22          HD11      LEU  22  -6.804 -12.462  10.154
  139   HD12  LEU  22          HD12      LEU  22  -5.267 -11.830   9.561
  140   HD13  LEU  22          HD13      LEU  22  -5.469 -13.563   9.817
  141   HD21  LEU  22          HD21      LEU  22  -7.826 -14.011   6.957
  142   HD22  LEU  22          HD22      LEU  22  -8.373 -13.601   8.582
  143   HD23  LEU  22          HD23      LEU  22  -7.122 -14.822   8.354
  144    H    PHE  23           H        PHE  23  -7.880  -9.034   6.337
  145    HA   PHE  23           HA       PHE  23  -7.296  -9.309   3.556
  146    HB2  PHE  23           HB2      PHE  23  -9.227  -7.541   5.058
  147    HB3  PHE  23           HB3      PHE  23  -9.076  -7.502   3.303
  148    HD1  PHE  23           HD1      PHE  23 -10.346  -9.336   6.169
  149    HD2  PHE  23           HD2      PHE  23  -9.722  -9.451   1.960
  150    HE1  PHE  23           HE1      PHE  23 -11.922 -11.218   5.989
  151    HE2  PHE  23           HE2      PHE  23 -11.298 -11.330   1.774
  152    HZ   PHE  23           HZ       PHE  23 -12.401 -12.215   3.791
  153    H    ASP  24           H        ASP  24  -6.718  -6.883   5.970
  154    HA   ASP  24           HA       ASP  24  -5.150  -5.326   4.041
  155    HB2  ASP  24           HB2      ASP  24  -5.337  -3.456   5.794
  156    HB3  ASP  24           HB3      ASP  24  -6.754  -3.800   4.811
  157    H    LEU  25           H        LEU  25  -3.603  -7.051   4.457
  158    HA   LEU  25           HA       LEU  25  -2.325  -7.732   6.774
  159    HB2  LEU  25           HB2      LEU  25  -1.133  -7.273   4.035
  160    HB3  LEU  25           HB3      LEU  25  -0.308  -8.109   5.337
  161    HG   LEU  25           HG       LEU  25  -2.926  -9.032   4.157
  162   HD11  LEU  25          HD11      LEU  25  -1.095 -10.863   3.369
  163   HD12  LEU  25          HD12      LEU  25  -0.167  -9.368   3.229
  164   HD13  LEU  25          HD13      LEU  25  -1.693  -9.545   2.361
  165   HD21  LEU  25          HD21      LEU  25  -2.133 -11.203   5.223
  166   HD22  LEU  25          HD22      LEU  25  -2.698  -9.941   6.314
  167   HD23  LEU  25          HD23      LEU  25  -0.969 -10.216   6.105
  168    HA   PRO  26           HA       PRO  26   0.038  -4.597   8.797
  169    HB2  PRO  26           HB2      PRO  26   2.620  -5.689   8.131
  170    HB3  PRO  26           HB3      PRO  26   1.756  -5.770   9.666
  171    HG2  PRO  26           HG2      PRO  26   1.934  -7.761   7.500
  172    HG3  PRO  26           HG3      PRO  26   1.569  -7.995   9.218
  173    HD2  PRO  26           HD2      PRO  26  -0.316  -8.256   7.326
  174    HD3  PRO  26           HD3      PRO  26  -0.690  -7.567   8.921
  175    HA   PRO  27           HA       PRO  27   1.426  -1.319   6.252
  176    HB2  PRO  27           HB2      PRO  27   3.997  -1.332   7.762
  177    HB3  PRO  27           HB3      PRO  27   2.908   0.016   7.386
  178    HG2  PRO  27           HG2      PRO  27   2.910  -1.056   9.800
  179    HG3  PRO  27           HG3      PRO  27   1.385  -0.586   9.024
  180    HD2  PRO  27           HD2      PRO  27   2.554  -3.309   9.410
  181    HD3  PRO  27           HD3      PRO  27   0.859  -2.788   9.457
  182    H    ALA  28           H        ALA  28   3.247  -4.205   6.285
  183    HA   ALA  28           HA       ALA  28   5.425  -3.585   4.672
  184    HB1  ALA  28           HB1      ALA  28   3.844  -6.065   5.166
  185    HB2  ALA  28           HB2      ALA  28   5.537  -5.716   5.526
  186    HB3  ALA  28           HB3      ALA  28   5.039  -6.052   3.869
  187    H    LEU  29           H        LEU  29   2.033  -4.173   3.788
  188    HA   LEU  29           HA       LEU  29   2.801  -3.701   0.989
  189    HB2  LEU  29           HB2      LEU  29   1.519  -5.820   1.683
  190    HB3  LEU  29           HB3      LEU  29   0.129  -4.773   1.831
  191    HG   LEU  29           HG       LEU  29   0.103  -4.289  -0.479
  192   HD11  LEU  29          HD11      LEU  29   2.923  -4.978  -0.326
  193   HD12  LEU  29          HD12      LEU  29   2.067  -3.926  -1.450
  194   HD13  LEU  29          HD13      LEU  29   2.112  -5.664  -1.730
  195   HD21  LEU  29          HD21      LEU  29  -0.153  -6.867   0.465
  196   HD22  LEU  29          HD22      LEU  29   0.882  -7.043  -0.953
  197   HD23  LEU  29          HD23      LEU  29  -0.696  -6.273  -1.104
  198    H    LEU  30           H        LEU  30  -0.336  -3.148   2.613
  199    HA   LEU  30           HA       LEU  30  -0.913  -0.850   1.099
  200    HB2  LEU  30           HB2      LEU  30  -2.265  -2.453   2.989
  201    HB3  LEU  30           HB3      LEU  30  -2.310  -0.817   3.622
  202    HG   LEU  30           HG       LEU  30  -3.397  -1.799   0.986
  203   HD11  LEU  30          HD11      LEU  30  -4.858  -0.325   3.143
  204   HD12  LEU  30          HD12      LEU  30  -4.655  -2.076   3.201
  205   HD13  LEU  30          HD13      LEU  30  -5.506  -1.332   1.848
  206   HD21  LEU  30          HD21      LEU  30  -3.032   0.233   0.149
  207   HD22  LEU  30          HD22      LEU  30  -2.444   0.836   1.698
  208   HD23  LEU  30          HD23      LEU  30  -4.173   0.850   1.343
  209    H    GLY  31           H        GLY  31   0.222  -1.065   4.497
  210    HA2  GLY  31           HA2      GLY  31   0.064   1.676   5.053
  211    HA3  GLY  31           HA3      GLY  31   1.109   0.541   5.883
  212    H    GLU  32           H        GLU  32   2.985  -0.136   4.041
  213    HA   GLU  32           HA       GLU  32   4.597   2.208   3.985
  214    HB2  GLU  32           HB2      GLU  32   5.432  -0.116   4.341
  215    HB3  GLU  32           HB3      GLU  32   5.140  -0.433   2.634
  216    HG2  GLU  32           HG2      GLU  32   6.835   1.901   3.334
  217    HG3  GLU  32           HG3      GLU  32   7.514   0.292   3.550
  218    H    LEU  33           H        LEU  33   2.961   0.366   1.410
  219    HA   LEU  33           HA       LEU  33   4.126   1.902  -0.660
  220    HB2  LEU  33           HB2      LEU  33   1.675   0.140  -0.692
  221    HB3  LEU  33           HB3      LEU  33   2.360   0.911  -2.117
  222    HG   LEU  33           HG       LEU  33   3.745  -1.118  -0.364
  223   HD11  LEU  33          HD11      LEU  33   1.870  -1.877  -1.901
  224   HD12  LEU  33          HD12      LEU  33   3.435  -2.668  -2.084
  225   HD13  LEU  33          HD13      LEU  33   2.935  -1.429  -3.232
  226   HD21  LEU  33          HD21      LEU  33   5.224  -0.974  -2.616
  227   HD22  LEU  33          HD22      LEU  33   5.589  -0.086  -1.136
  228   HD23  LEU  33          HD23      LEU  33   4.724   0.709  -2.453
  229    H    CYS  34           H        CYS  34   1.055   2.299   1.105
  230    HA   CYS  34           HA       CYS  34   0.191   4.392  -0.643
  231    HB2  CYS  34           HB2      CYS  34  -1.638   4.746   0.841
  232    HB3  CYS  34           HB3      CYS  34  -1.365   3.010   0.756
  233    HG   CYS  34           HG       CYS  34  -0.379   2.688   3.238
  234    H    ALA  35           H        ALA  35   2.079   4.294   2.317
  235    HA   ALA  35           HA       ALA  35   1.924   7.164   2.680
  236    HB1  ALA  35           HB1      ALA  35   3.933   6.124   4.340
  237    HB2  ALA  35           HB2      ALA  35   2.638   4.927   4.302
  238    HB3  ALA  35           HB3      ALA  35   2.289   6.588   4.779
  239    H    VAL  36           H        VAL  36   4.616   4.881   2.087
  240    HA   VAL  36           HA       VAL  36   6.557   6.902   1.771
  241    HB   VAL  36           HB       VAL  36   6.574   4.004   0.931
  242   HG11  VAL  36          HG11      VAL  36   8.222   5.943  -0.136
  243   HG12  VAL  36          HG12      VAL  36   8.571   4.214  -0.058
  244   HG13  VAL  36          HG13      VAL  36   9.171   5.295   1.201
  245   HG21  VAL  36          HG21      VAL  36   7.879   5.483   3.216
  246   HG22  VAL  36          HG22      VAL  36   8.079   3.767   2.857
  247   HG23  VAL  36          HG23      VAL  36   6.498   4.391   3.329
  248    H    LEU  37           H        LEU  37   4.701   5.086  -0.697
  249    HA   LEU  37           HA       LEU  37   6.061   6.382  -2.854
  250    HB2  LEU  37           HB2      LEU  37   3.423   4.927  -2.913
  251    HB3  LEU  37           HB3      LEU  37   4.352   5.420  -4.313
  252    HG   LEU  37           HG       LEU  37   5.172   3.352  -2.273
  253   HD11  LEU  37          HD11      LEU  37   4.999   1.847  -4.259
  254   HD12  LEU  37          HD12      LEU  37   4.214   3.172  -5.117
  255   HD13  LEU  37          HD13      LEU  37   3.464   2.488  -3.675
  256   HD21  LEU  37          HD21      LEU  37   7.241   4.020  -2.913
  257   HD22  LEU  37          HD22      LEU  37   6.659   4.768  -4.402
  258   HD23  LEU  37          HD23      LEU  37   6.880   3.020  -4.320
  259    H    ASP  38           H        ASP  38   3.509   7.310  -0.787
  260    HA   ASP  38           HA       ASP  38   2.021   9.004  -2.434
  261    HB2  ASP  38           HB2      ASP  38   1.298   8.416  -0.165
  262    HB3  ASP  38           HB3      ASP  38   2.656   9.310   0.515
  263    H    SER  39           H        SER  39   5.048   9.517  -0.729
  264    HA   SER  39           HA       SER  39   5.177  12.312  -1.514
  265    HB2  SER  39           HB2      SER  39   7.168  10.572  -0.038
  266    HB3  SER  39           HB3      SER  39   7.333  12.310  -0.296
  267    HG   SER  39           HG       SER  39   4.921  11.644   0.782
  268    H    CYS  40           H        CYS  40   5.523   9.642  -3.232
  269    HA   CYS  40           HA       CYS  40   8.084   9.821  -4.409
  270    HB2  CYS  40           HB2      CYS  40   6.667   7.815  -4.567
  271    HB3  CYS  40           HB3      CYS  40   5.534   8.698  -5.593
  272    HG   CYS  40           HG       CYS  40   7.058   6.919  -7.141
  273    H    ASP  41           H        ASP  41   8.800  10.778  -6.253
  274    HA   ASP  41           HA       ASP  41   7.009  12.672  -7.596
  275    HB2  ASP  41           HB2      ASP  41   8.601  13.727  -5.838
  276    HB3  ASP  41           HB3      ASP  41   9.870  13.403  -7.018
  277    H    GLY  42           H        GLY  42   7.528  10.203  -8.575
  278    HA2  GLY  42           HA2      GLY  42   7.913   9.511 -10.794
  279    HA3  GLY  42           HA3      GLY  42   9.026  10.851 -10.995
  280    H    ALA  43           H        ALA  43  10.122   9.766  -8.214
  281    HA   ALA  43           HA       ALA  43  12.368   8.450  -9.293
  282    HB1  ALA  43           HB1      ALA  43  12.692   9.529  -7.233
  283    HB2  ALA  43           HB2      ALA  43  12.790   7.807  -6.859
  284    HB3  ALA  43           HB3      ALA  43  11.320   8.706  -6.490
  285    H    LEU  44           H        LEU  44   9.494   7.207  -7.655
  286    HA   LEU  44           HA       LEU  44  10.202   4.489  -8.560
  287    HB2  LEU  44           HB2      LEU  44   8.376   5.287  -6.268
  288    HB3  LEU  44           HB3      LEU  44   8.697   3.646  -6.784
  289    HG   LEU  44           HG       LEU  44  10.060   3.825  -4.934
  290   HD11  LEU  44          HD11      LEU  44  12.358   3.956  -5.655
  291   HD12  LEU  44          HD12      LEU  44  11.879   4.807  -7.125
  292   HD13  LEU  44          HD13      LEU  44  11.390   3.131  -6.877
  293   HD21  LEU  44          HD21      LEU  44  10.464   6.682  -5.746
  294   HD22  LEU  44          HD22      LEU  44  11.502   5.901  -4.553
  295   HD23  LEU  44          HD23      LEU  44   9.768   6.040  -4.259
  296    H    GLY  45           H        GLY  45   7.958   7.064  -8.628
  297    HA2  GLY  45           HA2      GLY  45   6.185   7.441 -10.056
  298    HA3  GLY  45           HA3      GLY  45   6.407   5.819 -10.701
  299    H    TRP  46           H        TRP  46   4.391   7.765  -8.833
  300    HA   TRP  46           HA       TRP  46   3.392   6.064  -6.887
  301    HB2  TRP  46           HB2      TRP  46   1.115   7.237  -7.439
  302    HB3  TRP  46           HB3      TRP  46   2.464   8.177  -6.784
  303    HD1  TRP  46           HD1      TRP  46   0.486   7.643 -10.037
  304    HE1  TRP  46           HE1      TRP  46   0.905   9.657 -11.587
  305    HE3  TRP  46           HE3      TRP  46   4.115  10.009  -7.322
  306    HZ2  TRP  46           HZ2      TRP  46   2.559  11.944 -11.645
  307    HZ3  TRP  46           HZ3      TRP  46   5.058  12.106  -8.191
  308    HH2  TRP  46           HH2      TRP  46   4.297  13.053 -10.309
  309    H    ARG  47           H        ARG  47   2.454   6.252 -10.303
  310    HA   ARG  47           HA       ARG  47   0.764   3.920 -10.095
  311    HB2  ARG  47           HB2      ARG  47   0.408   4.192 -12.517
  312    HB3  ARG  47           HB3      ARG  47   0.032   5.645 -11.616
  313    HG2  ARG  47           HG2      ARG  47   2.323   6.488 -12.252
  314    HG3  ARG  47           HG3      ARG  47   2.433   5.102 -13.340
  315    HD2  ARG  47           HD2      ARG  47   0.463   5.849 -14.537
  316    HD3  ARG  47           HD3      ARG  47   0.250   7.184 -13.409
  317    HE   ARG  47           HE       ARG  47   1.973   8.324 -14.450
  318   HH11  ARG  47          HH11      ARG  47   3.336   8.750 -16.224
  319   HH12  ARG  47          HH12      ARG  47   3.676   7.490 -17.361
  320   HH21  ARG  47          HH21      ARG  47   1.719   5.096 -15.727
  321   HH22  ARG  47          HH22      ARG  47   2.755   5.407 -17.078
  322    H    GLY  48           H        GLY  48   4.016   4.157 -10.114
  323    HA2  GLY  48           HA2      GLY  48   4.910   2.562 -12.226
  324    HA3  GLY  48           HA3      GLY  48   5.712   2.714 -10.676
  325    H    LEU  49           H        LEU  49   4.063   1.468  -8.928
  326    HA   LEU  49           HA       LEU  49   4.467  -1.274  -9.591
  327    HB2  LEU  49           HB2      LEU  49   3.024   0.026  -7.280
  328    HB3  LEU  49           HB3      LEU  49   3.313  -1.698  -7.410
  329    HG   LEU  49           HG       LEU  49   5.490   0.398  -7.293
  330   HD11  LEU  49          HD11      LEU  49   5.744  -0.019  -5.040
  331   HD12  LEU  49          HD12      LEU  49   4.877  -1.551  -5.114
  332   HD13  LEU  49          HD13      LEU  49   3.990  -0.031  -5.220
  333   HD21  LEU  49          HD21      LEU  49   5.550  -2.617  -7.261
  334   HD22  LEU  49          HD22      LEU  49   6.920  -1.596  -6.825
  335   HD23  LEU  49          HD23      LEU  49   6.265  -1.540  -8.461
  336    H    ALA  50           H        ALA  50   1.601   0.794  -9.349
  337    HA   ALA  50           HA       ALA  50  -0.329  -1.224  -9.755
  338    HB1  ALA  50           HB1      ALA  50  -0.480   1.724 -10.330
  339    HB2  ALA  50           HB2      ALA  50  -0.929   0.918  -8.826
  340    HB3  ALA  50           HB3      ALA  50  -1.855   0.621 -10.296
  341    H    GLU  51           H        GLU  51   1.342   0.890 -12.038
  342    HA   GLU  51           HA       GLU  51  -0.157   0.332 -14.314
  343    HB2  GLU  51           HB2      GLU  51   1.445   2.186 -14.171
  344    HB3  GLU  51           HB3      GLU  51   2.779   1.043 -14.108
  345    HG2  GLU  51           HG2      GLU  51   2.234   0.274 -16.363
  346    HG3  GLU  51           HG3      GLU  51   0.887   1.407 -16.427
  347    H    ARG  52           H        ARG  52   2.748  -1.248 -13.024
  348    HA   ARG  52           HA       ARG  52   3.102  -3.071 -15.145
  349    HB2  ARG  52           HB2      ARG  52   3.983  -3.167 -12.261
  350    HB3  ARG  52           HB3      ARG  52   4.450  -4.374 -13.453
  351    HG2  ARG  52           HG2      ARG  52   5.475  -2.583 -14.812
  352    HG3  ARG  52           HG3      ARG  52   5.082  -1.433 -13.535
  353    HD2  ARG  52           HD2      ARG  52   6.458  -2.710 -11.966
  354    HD3  ARG  52           HD3      ARG  52   6.872  -3.842 -13.255
  355    HE   ARG  52           HE       ARG  52   7.956  -1.210 -12.835
  356   HH11  ARG  52          HH11      ARG  52   9.652  -0.544 -14.200
  357   HH12  ARG  52          HH12      ARG  52   9.953  -1.401 -15.674
  358   HH21  ARG  52          HH21      ARG  52   7.355  -3.700 -15.204
  359   HH22  ARG  52          HH22      ARG  52   8.644  -3.198 -16.247
  360    H    LEU  53           H        LEU  53   1.251  -3.258 -12.143
  361    HA   LEU  53           HA       LEU  53   0.542  -5.998 -12.416
  362    HB2  LEU  53           HB2      LEU  53   0.455  -4.496 -10.320
  363    HB3  LEU  53           HB3      LEU  53  -1.101  -3.960 -10.935
  364    HG   LEU  53           HG       LEU  53  -0.850  -6.875 -10.822
  365   HD11  LEU  53          HD11      LEU  53   0.449  -6.587  -8.883
  366   HD12  LEU  53          HD12      LEU  53  -1.195  -6.854  -8.306
  367   HD13  LEU  53          HD13      LEU  53  -0.525  -5.223  -8.333
  368   HD21  LEU  53          HD21      LEU  53  -2.905  -5.332 -11.156
  369   HD22  LEU  53          HD22      LEU  53  -2.868  -5.184  -9.399
  370   HD23  LEU  53          HD23      LEU  53  -3.063  -6.768 -10.146
  371    H    SER  54           H        SER  54  -1.094  -2.961 -13.290
  372    HA   SER  54           HA       SER  54  -2.557  -4.341 -15.370
  373    HB2  SER  54           HB2      SER  54  -4.019  -4.714 -13.424
  374    HB3  SER  54           HB3      SER  54  -4.055  -2.978 -13.116
  375    HG   SER  54           HG       SER  54  -5.698  -4.311 -14.622
  376    H    SER  55           H        SER  55  -3.117  -2.968 -17.044
  377    HA   SER  55           HA       SER  55  -2.576  -0.107 -16.596
  378    HB2  SER  55           HB2      SER  55  -1.913  -1.770 -19.035
  379    HB3  SER  55           HB3      SER  55  -1.771  -0.015 -18.959
  380    HG   SER  55           HG       SER  55  -0.508  -1.477 -16.950
  381    H    SER  56           H        SER  56  -4.138   1.264 -17.145
  382    HA   SER  56           HA       SER  56  -6.003   0.706 -19.267
  383    HB2  SER  56           HB2      SER  56  -7.080  -0.511 -17.430
  384    HB3  SER  56           HB3      SER  56  -6.995   0.925 -16.410
  385    HG   SER  56           HG       SER  56  -8.921   0.254 -18.069
  386    H    TRP  57           H        TRP  57  -6.927   2.587 -20.067
  387    HA   TRP  57           HA       TRP  57  -5.632   5.022 -19.473
  388    HB2  TRP  57           HB2      TRP  57  -8.113   4.407 -21.081
  389    HB3  TRP  57           HB3      TRP  57  -7.430   6.024 -20.954
  390    HD1  TRP  57           HD1      TRP  57  -4.411   4.201 -21.055
  391    HE1  TRP  57           HE1      TRP  57  -3.518   3.846 -23.441
  392    HE3  TRP  57           HE3      TRP  57  -8.672   5.244 -23.681
  393    HZ2  TRP  57           HZ2      TRP  57  -4.488   3.991 -26.087
  394    HZ3  TRP  57           HZ3      TRP  57  -8.604   5.115 -26.139
  395    HH2  TRP  57           HH2      TRP  57  -6.553   4.502 -27.314
  396    H    LEU  58           H        LEU  58  -8.801   3.748 -18.572
  397    HA   LEU  58           HA       LEU  58  -9.725   6.112 -17.306
  398    HB2  LEU  58           HB2      LEU  58 -10.535   3.223 -17.017
  399    HB3  LEU  58           HB3      LEU  58 -11.354   4.536 -16.194
  400    HG   LEU  58           HG       LEU  58 -11.110   4.327 -19.197
  401   HD11  LEU  58          HD11      LEU  58 -13.421   3.587 -17.407
  402   HD12  LEU  58          HD12      LEU  58 -12.418   2.466 -18.328
  403   HD13  LEU  58          HD13      LEU  58 -13.448   3.622 -19.171
  404   HD21  LEU  58          HD21      LEU  58 -13.244   5.885 -18.735
  405   HD22  LEU  58          HD22      LEU  58 -11.610   6.519 -18.938
  406   HD23  LEU  58          HD23      LEU  58 -12.273   6.291 -17.319
  407    H    ASP  59           H        ASP  59  -7.992   3.269 -16.172
  408    HA   ASP  59           HA       ASP  59  -8.161   3.780 -13.409
  409    HB2  ASP  59           HB2      ASP  59  -7.526   1.592 -14.342
  410    HB3  ASP  59           HB3      ASP  59  -6.005   2.280 -14.904
  411    H    VAL  60           H        VAL  60  -5.612   4.650 -15.765
  412    HA   VAL  60           HA       VAL  60  -3.926   5.811 -13.800
  413    HB   VAL  60           HB       VAL  60  -2.696   6.844 -15.671
  414   HG11  VAL  60          HG11      VAL  60  -1.953   4.702 -15.113
  415   HG12  VAL  60          HG12      VAL  60  -2.193   4.628 -16.860
  416   HG13  VAL  60          HG13      VAL  60  -3.394   3.929 -15.774
  417   HG21  VAL  60          HG21      VAL  60  -4.399   5.424 -17.651
  418   HG22  VAL  60          HG22      VAL  60  -3.383   6.852 -17.852
  419   HG23  VAL  60          HG23      VAL  60  -4.947   6.988 -17.049
  420    H    ASP  61           H        ASP  61  -6.642   7.031 -15.575
  421    HA   ASP  61           HA       ASP  61  -6.142   9.796 -15.296
  422    HB2  ASP  61           HB2      ASP  61  -7.870   8.846 -16.808
  423    HB3  ASP  61           HB3      ASP  61  -8.824   8.392 -15.399
  424    H    HIS  62           H        HIS  62  -7.856   7.471 -13.246
  425    HA   HIS  62           HA       HIS  62  -8.586   9.403 -11.272
  426    HB2  HIS  62           HB2      HIS  62  -9.657   7.079 -11.805
  427    HB3  HIS  62           HB3      HIS  62  -8.445   6.469 -10.681
  428    HD2  HIS  62           HD2      HIS  62  -9.263   6.491  -8.127
  429    HE1  HIS  62           HE1      HIS  62 -12.320   9.373  -8.444
  430    H    ILE  63           H        ILE  63  -5.777   7.459 -11.845
  431    HA   ILE  63           HA       ILE  63  -4.682   7.310  -9.271
  432    HB   ILE  63           HB       ILE  63  -3.346   7.417 -11.977
  433   HG12  ILE  63          HG12      ILE  63  -3.641   5.143 -10.002
  434   HG13  ILE  63          HG13      ILE  63  -4.739   5.427 -11.355
  435   HG21  ILE  63          HG21      ILE  63  -1.558   6.302 -10.128
  436   HG22  ILE  63          HG22      ILE  63  -2.127   7.808  -9.410
  437   HG23  ILE  63          HG23      ILE  63  -1.390   7.819 -11.012
  438   HD11  ILE  63          HD11      ILE  63  -2.170   4.119 -11.304
  439   HD12  ILE  63          HD12      ILE  63  -2.223   5.404 -12.511
  440   HD13  ILE  63          HD13      ILE  63  -3.421   4.110 -12.546
  441    H    GLU  64           H        GLU  64  -4.506   9.860 -11.707
  442    HA   GLU  64           HA       GLU  64  -2.679  11.508 -10.284
  443    HB2  GLU  64           HB2      GLU  64  -4.652  12.142 -12.485
  444    HB3  GLU  64           HB3      GLU  64  -3.472  13.288 -11.863
  445    HG2  GLU  64           HG2      GLU  64  -2.854  10.664 -13.210
  446    HG3  GLU  64           HG3      GLU  64  -2.704  12.266 -13.928
  447    H    LYS  65           H        LYS  65  -6.056  10.929  -9.929
  448    HA   LYS  65           HA       LYS  65  -6.709  13.478  -8.781
  449    HB2  LYS  65           HB2      LYS  65  -8.138  11.005  -9.444
  450    HB3  LYS  65           HB3      LYS  65  -8.744  11.827  -8.014
  451    HG2  LYS  65           HG2      LYS  65 -10.010  12.872  -9.572
  452    HG3  LYS  65           HG3      LYS  65  -8.600  13.932  -9.627
  453    HD2  LYS  65           HD2      LYS  65  -7.745  12.351 -11.471
  454    HD3  LYS  65           HD3      LYS  65  -9.409  11.772 -11.548
  455    HE2  LYS  65           HE2      LYS  65  -9.199  13.465 -13.195
  456    HE3  LYS  65           HE3      LYS  65 -10.120  14.160 -11.864
  457    HZ1  LYS  65           HZ1      LYS  65  -8.632  15.776 -11.753
  458    HZ2  LYS  65           HZ2      LYS  65  -7.713  15.070 -12.986
  459    HZ3  LYS  65           HZ3      LYS  65  -7.421  14.655 -11.373
  460    H    GLU  66           H        GLU  66  -6.389  10.185  -7.320
  461    HA   GLU  66           HA       GLU  66  -6.654  11.409  -4.698
  462    HB2  GLU  66           HB2      GLU  66  -5.962   8.508  -4.925
  463    HB3  GLU  66           HB3      GLU  66  -6.995   9.342  -3.775
  464    HG2  GLU  66           HG2      GLU  66  -8.641   9.698  -5.649
  465    HG3  GLU  66           HG3      GLU  66  -7.662   8.584  -6.604
  466    H    VAL  67           H        VAL  67  -4.071  11.036  -6.739
  467    HA   VAL  67           HA       VAL  67  -2.033  10.061  -5.123
  468    HB   VAL  67           HB       VAL  67  -1.813  10.630  -7.557
  469   HG11  VAL  67          HG11      VAL  67  -0.982  12.954  -8.059
  470   HG12  VAL  67          HG12      VAL  67  -1.601  13.430  -6.477
  471   HG13  VAL  67          HG13      VAL  67  -2.708  12.816  -7.710
  472   HG21  VAL  67          HG21      VAL  67   0.175  11.126  -5.455
  473   HG22  VAL  67          HG22      VAL  67   0.575  11.803  -7.035
  474   HG23  VAL  67          HG23      VAL  67   0.251  10.078  -6.874
  475    H    ASP  68           H        ASP  68  -3.520  13.251  -5.144
  476    HA   ASP  68           HA       ASP  68  -1.661  14.261  -3.145
  477    HB2  ASP  68           HB2      ASP  68  -4.022  15.512  -4.556
  478    HB3  ASP  68           HB3      ASP  68  -3.151  16.320  -3.256
  479    H    GLN  69           H        GLN  69  -4.311  12.326  -3.116
  480    HA   GLN  69           HA       GLN  69  -5.353  13.345  -0.561
  481    HB2  GLN  69           HB2      GLN  69  -6.568  11.348  -2.480
  482    HB3  GLN  69           HB3      GLN  69  -7.308  11.910  -0.989
  483    HG2  GLN  69           HG2      GLN  69  -6.657  13.612  -3.386
  484    HG3  GLN  69           HG3      GLN  69  -8.256  13.022  -2.939
  485   HE21  GLN  69          HE21      GLN  69  -8.713  13.553  -0.491
  486   HE22  GLN  69          HE22      GLN  69  -8.455  15.207  -0.072
  487    H    GLY  70           H        GLY  70  -2.866  11.658  -1.049
  488    HA2  GLY  70           HA2      GLY  70  -1.968  10.272   0.701
  489    HA3  GLY  70           HA3      GLY  70  -3.571   9.597   0.931
  490    H    LYS  71           H        LYS  71  -2.447   9.955  -2.305
  491    HA   LYS  71           HA       LYS  71  -1.256   8.574  -3.733
  492    HB2  LYS  71           HB2      LYS  71  -0.046   7.352  -2.078
  493    HB3  LYS  71           HB3      LYS  71  -1.501   6.526  -1.540
  494    HG2  LYS  71           HG2      LYS  71  -0.099   5.021  -2.811
  495    HG3  LYS  71           HG3      LYS  71  -1.610   5.323  -3.671
  496    HD2  LYS  71           HD2      LYS  71   0.324   5.335  -5.191
  497    HD3  LYS  71           HD3      LYS  71  -0.476   6.906  -5.137
  498    HE2  LYS  71           HE2      LYS  71   1.590   6.703  -3.146
  499    HE3  LYS  71           HE3      LYS  71   2.219   6.377  -4.755
  500    HZ1  LYS  71           HZ1      LYS  71   2.400   8.690  -4.381
  501    HZ2  LYS  71           HZ2      LYS  71   0.800   8.814  -3.841
  502    HZ3  LYS  71           HZ3      LYS  71   1.118   8.484  -5.468
  503    H    SER  72           H        SER  72  -2.039   7.570  -5.461
  504    HA   SER  72           HA       SER  72  -4.635   6.204  -5.265
  505    HB2  SER  72           HB2      SER  72  -4.661   8.604  -6.204
  506    HB3  SER  72           HB3      SER  72  -3.907   7.905  -7.627
  507    HG   SER  72           HG       SER  72  -5.706   6.464  -7.753
  508    H    GLY  73           H        GLY  73  -1.443   6.354  -6.585
  509    HA2  GLY  73           HA2      GLY  73  -1.734   4.659  -8.794
  510    HA3  GLY  73           HA3      GLY  73  -0.256   4.853  -7.849
  511    H    THR  74           H        THR  74  -0.344   3.693  -5.662
  512    HA   THR  74           HA       THR  74  -1.098   0.960  -6.217
  513    HB   THR  74           HB       THR  74   0.317   1.979  -3.749
  514    HG1  THR  74           HG1      THR  74   1.188   2.128  -6.220
  515   HG21  THR  74          HG21      THR  74   1.276  -0.352  -3.825
  516   HG22  THR  74          HG22      THR  74   0.095  -0.721  -5.079
  517   HG23  THR  74          HG23      THR  74  -0.448  -0.269  -3.465
  518    H    ARG  75           H        ARG  75  -2.029   3.569  -4.040
  519    HA   ARG  75           HA       ARG  75  -3.464   2.044  -2.163
  520    HB2  ARG  75           HB2      ARG  75  -2.840   4.454  -1.863
  521    HB3  ARG  75           HB3      ARG  75  -4.089   4.874  -3.023
  522    HG2  ARG  75           HG2      ARG  75  -5.789   3.921  -1.581
  523    HG3  ARG  75           HG3      ARG  75  -4.557   3.455  -0.410
  524    HD2  ARG  75           HD2      ARG  75  -3.976   5.811  -0.096
  525    HD3  ARG  75           HD3      ARG  75  -5.212   6.269  -1.267
  526    HE   ARG  75           HE       ARG  75  -6.401   4.728   0.756
  527   HH11  ARG  75          HH11      ARG  75  -7.626   5.734   2.398
  528   HH12  ARG  75          HH12      ARG  75  -7.394   7.419   2.726
  529   HH21  ARG  75          HH21      ARG  75  -4.941   7.842   0.262
  530   HH22  ARG  75          HH22      ARG  75  -5.864   8.626   1.500
  531    H    GLU  76           H        GLU  76  -4.583   3.702  -5.115
  532    HA   GLU  76           HA       GLU  76  -7.292   2.997  -4.854
  533    HB2  GLU  76           HB2      GLU  76  -6.544   4.764  -6.357
  534    HB3  GLU  76           HB3      GLU  76  -5.686   3.595  -7.354
  535    HG2  GLU  76           HG2      GLU  76  -7.871   2.523  -7.861
  536    HG3  GLU  76           HG3      GLU  76  -8.661   3.806  -6.945
  537    H    LEU  77           H        LEU  77  -4.583   1.362  -6.426
  538    HA   LEU  77           HA       LEU  77  -6.046  -0.694  -7.665
  539    HB2  LEU  77           HB2      LEU  77  -3.713  -0.185  -8.207
  540    HB3  LEU  77           HB3      LEU  77  -3.215  -0.701  -6.608
  541    HG   LEU  77           HG       LEU  77  -3.950  -3.005  -7.147
  542   HD11  LEU  77          HD11      LEU  77  -5.580  -2.932  -8.752
  543   HD12  LEU  77          HD12      LEU  77  -4.176  -3.337  -9.742
  544   HD13  LEU  77          HD13      LEU  77  -4.764  -1.675  -9.682
  545   HD21  LEU  77          HD21      LEU  77  -2.164  -2.503  -9.393
  546   HD22  LEU  77          HD22      LEU  77  -1.909  -3.453  -7.931
  547   HD23  LEU  77          HD23      LEU  77  -1.652  -1.710  -7.905
  548    H    LEU  78           H        LEU  78  -4.457  -0.564  -4.479
  549    HA   LEU  78           HA       LEU  78  -5.252  -3.195  -3.720
  550    HB2  LEU  78           HB2      LEU  78  -4.320  -0.861  -2.029
  551    HB3  LEU  78           HB3      LEU  78  -4.495  -2.510  -1.450
  552    HG   LEU  78           HG       LEU  78  -2.572  -1.595  -3.598
  553   HD11  LEU  78          HD11      LEU  78  -1.828  -0.801  -1.479
  554   HD12  LEU  78          HD12      LEU  78  -0.865  -2.221  -1.889
  555   HD13  LEU  78          HD13      LEU  78  -2.171  -2.350  -0.709
  556   HD21  LEU  78          HD21      LEU  78  -2.531  -3.732  -4.216
  557   HD22  LEU  78          HD22      LEU  78  -3.578  -4.209  -2.881
  558   HD23  LEU  78          HD23      LEU  78  -1.835  -4.104  -2.640
  559    H    TRP  79           H        TRP  79  -6.584   0.021  -3.151
  560    HA   TRP  79           HA       TRP  79  -8.664  -0.877  -1.381
  561    HB2  TRP  79           HB2      TRP  79  -7.527   1.450  -1.520
  562    HB3  TRP  79           HB3      TRP  79  -8.667   1.762  -2.822
  563    HD1  TRP  79           HD1      TRP  79 -11.078   2.450  -2.154
  564    HE1  TRP  79           HE1      TRP  79 -12.297   2.803   0.087
  565    HE3  TRP  79           HE3      TRP  79  -7.580   0.457   0.997
  566    HZ2  TRP  79           HZ2      TRP  79 -11.833   2.307   2.829
  567    HZ3  TRP  79           HZ3      TRP  79  -8.042   0.440   3.413
  568    HH2  TRP  79           HH2      TRP  79 -10.125   1.346   4.309
  569    H    SER  80           H        SER  80  -8.316  -1.130  -4.684
  570    HA   SER  80           HA       SER  80 -10.792  -0.380  -5.723
  571    HB2  SER  80           HB2      SER  80  -8.883  -0.916  -7.144
  572    HB3  SER  80           HB3      SER  80  -8.957  -2.605  -6.641
  573    HG   SER  80           HG       SER  80 -11.354  -2.052  -7.495
  574    H    TRP  81           H        TRP  81  -9.847  -3.511  -4.285
  575    HA   TRP  81           HA       TRP  81 -12.502  -4.565  -4.801
  576    HB2  TRP  81           HB2      TRP  81  -9.963  -5.696  -3.695
  577    HB3  TRP  81           HB3      TRP  81 -11.484  -6.511  -3.338
  578    HD1  TRP  81           HD1      TRP  81  -8.869  -6.223  -5.973
  579    HE1  TRP  81           HE1      TRP  81  -9.579  -7.532  -8.072
  580    HE3  TRP  81           HE3      TRP  81 -13.766  -7.087  -4.777
  581    HZ2  TRP  81           HZ2      TRP  81 -11.909  -8.766  -9.088
  582    HZ3  TRP  81           HZ3      TRP  81 -15.168  -8.337  -6.364
  583    HH2  TRP  81           HH2      TRP  81 -14.257  -9.159  -8.477
  584    H    ALA  82           H        ALA  82 -10.840  -5.091  -1.739
  585    HA   ALA  82           HA       ALA  82 -13.192  -3.969  -0.366
  586    HB1  ALA  82           HB1      ALA  82 -12.036  -5.359   1.593
  587    HB2  ALA  82           HB2      ALA  82 -11.402  -6.265   0.221
  588    HB3  ALA  82           HB3      ALA  82 -13.144  -6.103   0.439
  589    H    GLN  83           H        GLN  83 -10.061  -4.648   1.046
  590    HA   GLN  83           HA       GLN  83  -9.690  -1.766   1.532
  591    HB2  GLN  83           HB2      GLN  83  -8.754  -4.122   3.198
  592    HB3  GLN  83           HB3      GLN  83  -8.356  -2.438   3.524
  593    HG2  GLN  83           HG2      GLN  83 -10.762  -1.958   3.794
  594    HG3  GLN  83           HG3      GLN  83 -11.102  -3.672   3.569
  595   HE21  GLN  83          HE21      GLN  83 -11.557  -4.600   5.430
  596   HE22  GLN  83          HE22      GLN  83 -10.773  -4.297   6.938
  597    H    LYS  84           H        LYS  84  -7.876  -4.812   1.248
  598    HA   LYS  84           HA       LYS  84  -6.068  -3.453  -0.616
  599    HB2  LYS  84           HB2      LYS  84  -4.723  -3.554   1.329
  600    HB3  LYS  84           HB3      LYS  84  -5.300  -5.157   1.753
  601    HG2  LYS  84           HG2      LYS  84  -4.029  -6.167   0.026
  602    HG3  LYS  84           HG3      LYS  84  -3.649  -4.610  -0.694
  603    HD2  LYS  84           HD2      LYS  84  -1.750  -5.548   0.526
  604    HD3  LYS  84           HD3      LYS  84  -2.286  -4.027   1.233
  605    HE2  LYS  84           HE2      LYS  84  -1.747  -5.789   2.893
  606    HE3  LYS  84           HE3      LYS  84  -3.396  -5.174   3.012
  607    HZ1  LYS  84           HZ1      LYS  84  -2.754  -7.769   2.936
  608    HZ2  LYS  84           HZ2      LYS  84  -3.059  -7.493   1.299
  609    HZ3  LYS  84           HZ3      LYS  84  -4.259  -7.159   2.451
  610    H    ASN  85           H        ASN  85  -7.285  -6.511   0.660
  611    HA   ASN  85           HA       ASN  85  -7.658  -8.564  -0.239
  612    HB2  ASN  85           HB2      ASN  85  -9.319  -6.977  -1.413
  613    HB3  ASN  85           HB3      ASN  85  -8.288  -7.168  -2.825
  614   HD21  ASN  85          HD21      ASN  85  -9.644  -8.308  -4.095
  615   HD22  ASN  85          HD22      ASN  85 -10.250  -9.884  -3.713
  616    H    LYS  86           H        LYS  86  -4.935  -7.636  -0.476
  617    HA   LYS  86           HA       LYS  86  -4.080  -9.370  -2.669
  618    HB2  LYS  86           HB2      LYS  86  -3.756  -6.517  -2.607
  619    HB3  LYS  86           HB3      LYS  86  -2.175  -7.273  -2.479
  620    HG2  LYS  86           HG2      LYS  86  -2.461  -6.991  -4.759
  621    HG3  LYS  86           HG3      LYS  86  -2.910  -8.678  -4.502
  622    HD2  LYS  86           HD2      LYS  86  -5.315  -7.639  -4.213
  623    HD3  LYS  86           HD3      LYS  86  -4.620  -6.328  -5.169
  624    HE2  LYS  86           HE2      LYS  86  -4.744  -9.244  -5.935
  625    HE3  LYS  86           HE3      LYS  86  -5.723  -7.941  -6.609
  626    HZ1  LYS  86           HZ1      LYS  86  -3.544  -6.907  -7.301
  627    HZ2  LYS  86           HZ2      LYS  86  -3.993  -8.311  -8.133
  628    HZ3  LYS  86           HZ3      LYS  86  -2.808  -8.387  -6.925
  629    H    THR  87           H        THR  87  -1.650  -9.835  -2.422
  630    HA   THR  87           HA       THR  87  -0.946  -9.860   0.428
  631    HB   THR  87           HB       THR  87   0.036 -12.091   0.177
  632    HG1  THR  87           HG1      THR  87  -0.638 -13.245  -1.826
  633   HG21  THR  87          HG21      THR  87  -2.741 -12.409  -0.872
  634   HG22  THR  87          HG22      THR  87  -2.497 -11.604   0.678
  635   HG23  THR  87          HG23      THR  87  -1.930 -13.259   0.445
  636    H    ILE  88           H        ILE  88   1.342 -10.133   0.848
  637    HA   ILE  88           HA       ILE  88   2.914  -8.314  -0.564
  638    HB   ILE  88           HB       ILE  88   3.422 -10.299   1.579
  639   HG12  ILE  88          HG12      ILE  88   2.515  -8.130   2.140
  640   HG13  ILE  88          HG13      ILE  88   4.156  -8.268   2.764
  641   HG21  ILE  88          HG21      ILE  88   5.454  -9.575  -0.311
  642   HG22  ILE  88          HG22      ILE  88   5.553 -10.655   1.082
  643   HG23  ILE  88          HG23      ILE  88   5.843  -8.927   1.285
  644   HD11  ILE  88          HD11      ILE  88   3.139  -6.615   0.517
  645   HD12  ILE  88          HD12      ILE  88   4.835  -7.091   0.576
  646   HD13  ILE  88          HD13      ILE  88   4.135  -6.148   1.893
  647    H    GLY  89           H        GLY  89   2.742 -11.857  -0.825
  648    HA2  GLY  89           HA2      GLY  89   5.020 -12.237  -2.424
  649    HA3  GLY  89           HA3      GLY  89   3.612 -13.291  -2.404
  650    H    ASP  90           H        ASP  90   1.699 -11.433  -3.338
  651    HA   ASP  90           HA       ASP  90   2.078 -11.646  -6.139
  652    HB2  ASP  90           HB2      ASP  90  -0.148 -11.644  -5.024
  653    HB3  ASP  90           HB3      ASP  90   0.068  -9.938  -4.655
  654    H    LEU  91           H        LEU  91   2.270  -8.915  -3.896
  655    HA   LEU  91           HA       LEU  91   2.850  -6.984  -5.931
  656    HB2  LEU  91           HB2      LEU  91   1.863  -6.709  -3.495
  657    HB3  LEU  91           HB3      LEU  91   3.551  -6.519  -3.055
  658    HG   LEU  91           HG       LEU  91   2.247  -4.368  -3.453
  659   HD11  LEU  91          HD11      LEU  91   4.087  -3.410  -4.980
  660   HD12  LEU  91          HD12      LEU  91   4.799  -5.021  -4.873
  661   HD13  LEU  91          HD13      LEU  91   4.540  -4.070  -3.409
  662   HD21  LEU  91          HD21      LEU  91   1.195  -5.483  -5.592
  663   HD22  LEU  91          HD22      LEU  91   2.622  -4.805  -6.377
  664   HD23  LEU  91          HD23      LEU  91   1.498  -3.747  -5.522
  665    H    LEU  92           H        LEU  92   4.755  -9.088  -3.912
  666    HA   LEU  92           HA       LEU  92   7.221  -7.796  -3.976
  667    HB2  LEU  92           HB2      LEU  92   6.754  -9.721  -2.556
  668    HB3  LEU  92           HB3      LEU  92   6.628 -10.755  -3.966
  669    HG   LEU  92           HG       LEU  92   9.018 -10.366  -4.450
  670   HD11  LEU  92          HD11      LEU  92   9.549  -8.285  -3.562
  671   HD12  LEU  92          HD12      LEU  92  10.338  -9.409  -2.454
  672   HD13  LEU  92          HD13      LEU  92   8.811  -8.651  -2.003
  673   HD21  LEU  92          HD21      LEU  92   9.901 -11.678  -2.559
  674   HD22  LEU  92          HD22      LEU  92   8.378 -12.320  -3.174
  675   HD23  LEU  92          HD23      LEU  92   8.401 -11.384  -1.677
  676    H    GLN  93           H        GLN  93   5.790 -10.005  -6.357
  677    HA   GLN  93           HA       GLN  93   8.053 -10.293  -8.002
  678    HB2  GLN  93           HB2      GLN  93   5.096 -10.396  -8.620
  679    HB3  GLN  93           HB3      GLN  93   6.340 -10.817  -9.790
  680    HG2  GLN  93           HG2      GLN  93   7.080 -12.648  -8.460
  681    HG3  GLN  93           HG3      GLN  93   6.052 -12.157  -7.114
  682   HE21  GLN  93          HE21      GLN  93   3.950 -12.748  -7.083
  683   HE22  GLN  93          HE22      GLN  93   3.214 -13.761  -8.277
  684    H    VAL  94           H        VAL  94   5.423  -7.925  -8.038
  685    HA   VAL  94           HA       VAL  94   6.357  -6.471 -10.309
  686    HB   VAL  94           HB       VAL  94   4.472  -5.662  -8.082
  687   HG11  VAL  94          HG11      VAL  94   4.961  -4.311 -10.733
  688   HG12  VAL  94          HG12      VAL  94   5.446  -3.694  -9.155
  689   HG13  VAL  94          HG13      VAL  94   3.734  -3.858  -9.550
  690   HG21  VAL  94          HG21      VAL  94   3.034  -7.020  -9.098
  691   HG22  VAL  94          HG22      VAL  94   4.174  -7.337 -10.406
  692   HG23  VAL  94          HG23      VAL  94   3.094  -5.947 -10.496
  693    H    LEU  95           H        LEU  95   6.691  -6.148  -6.829
  694    HA   LEU  95           HA       LEU  95   7.969  -3.663  -6.697
  695    HB2  LEU  95           HB2      LEU  95   6.977  -4.803  -4.775
  696    HB3  LEU  95           HB3      LEU  95   8.212  -6.044  -4.861
  697    HG   LEU  95           HG       LEU  95   9.930  -4.339  -4.348
  698   HD11  LEU  95          HD11      LEU  95   7.626  -2.573  -4.688
  699   HD12  LEU  95          HD12      LEU  95   9.350  -2.230  -4.813
  700   HD13  LEU  95          HD13      LEU  95   8.567  -2.249  -3.235
  701   HD21  LEU  95          HD21      LEU  95   7.726  -4.344  -2.296
  702   HD22  LEU  95          HD22      LEU  95   9.463  -4.218  -2.020
  703   HD23  LEU  95          HD23      LEU  95   8.770  -5.730  -2.605
  704    H    GLN  96           H        GLN  96   9.327  -6.926  -7.054
  705    HA   GLN  96           HA       GLN  96  12.030  -6.233  -6.739
  706    HB2  GLN  96           HB2      GLN  96  10.718  -8.466  -8.290
  707    HB3  GLN  96           HB3      GLN  96  12.461  -8.319  -8.124
  708    HG2  GLN  96           HG2      GLN  96  12.328  -8.596  -5.755
  709    HG3  GLN  96           HG3      GLN  96  10.568  -8.519  -5.797
  710   HE21  GLN  96          HE21      GLN  96  12.325 -10.612  -4.777
  711   HE22  GLN  96          HE22      GLN  96  11.898 -12.051  -5.630
  712    H    GLU  97           H        GLU  97   9.953  -6.225  -9.601
  713    HA   GLU  97           HA       GLU  97  11.979  -5.660 -11.482
  714    HB2  GLU  97           HB2      GLU  97   9.722  -6.474 -12.098
  715    HB3  GLU  97           HB3      GLU  97   9.038  -4.930 -11.598
  716    HG2  GLU  97           HG2      GLU  97   9.231  -4.968 -13.980
  717    HG3  GLU  97           HG3      GLU  97  10.388  -3.809 -13.334
  718    H    MET  98           H        MET  98   9.842  -3.557  -9.577
  719    HA   MET  98           HA       MET  98  10.791  -1.125 -10.704
  720    HB2  MET  98           HB2      MET  98   8.593  -1.378  -9.562
  721    HB3  MET  98           HB3      MET  98   9.443  -1.522  -8.030
  722    HG2  MET  98           HG2      MET  98   8.538   0.730  -8.412
  723    HG3  MET  98           HG3      MET  98  10.296   0.724  -8.239
  724    HE1  MET  98           HE1      MET  98   7.246   1.210 -10.527
  725    HE2  MET  98           HE2      MET  98   7.963  -0.164 -11.365
  726    HE3  MET  98           HE3      MET  98   7.940   1.424 -12.133
  727    H    GLY  99           H        GLY  99  11.688  -2.976  -7.819
  728    HA2  GLY  99           HA2      GLY  99  13.731  -3.009  -6.733
  729    HA3  GLY  99           HA3      GLY  99  14.317  -1.812  -7.870
  730    H    HIS 100           H        HIS 100  11.543  -1.507  -5.639
  731    HA   HIS 100           HA       HIS 100  12.653   0.982  -4.669
  732    HB2  HIS 100           HB2      HIS 100  10.202   0.672  -5.075
  733    HB3  HIS 100           HB3      HIS 100  10.163  -0.449  -3.718
  734    HD2  HIS 100           HD2      HIS 100   8.622   1.115  -2.084
  735    HE1  HIS 100           HE1      HIS 100  11.208   4.440  -1.918
  736    H    ARG 101           H        ARG 101  14.158   1.016  -3.189
  737    HA   ARG 101           HA       ARG 101  14.947  -1.164  -1.604
  738    HB2  ARG 101           HB2      ARG 101  15.583   1.767  -1.506
  739    HB3  ARG 101           HB3      ARG 101  16.332   0.604  -0.418
  740    HG2  ARG 101           HG2      ARG 101  16.448   0.350  -3.413
  741    HG3  ARG 101           HG3      ARG 101  17.661   1.215  -2.466
  742    HD2  ARG 101           HD2      ARG 101  16.907  -1.686  -2.113
  743    HD3  ARG 101           HD3      ARG 101  18.339  -1.097  -2.956
  744    HE   ARG 101           HE       ARG 101  18.394   0.008  -0.416
  745   HH11  ARG 101          HH11      ARG 101  19.587  -0.892   1.299
  746   HH12  ARG 101          HH12      ARG 101  20.043  -2.562   1.238
  747   HH21  ARG 101          HH21      ARG 101  18.531  -3.161  -1.861
  748   HH22  ARG 101          HH22      ARG 101  19.442  -3.853  -0.561
  749    H    ARG 102           H        ARG 102  13.031   1.720  -0.710
  750    HA   ARG 102           HA       ARG 102  13.047   1.228   2.059
  751    HB2  ARG 102           HB2      ARG 102  12.367   3.392   1.117
  752    HB3  ARG 102           HB3      ARG 102  10.923   2.645   0.442
  753    HG2  ARG 102           HG2      ARG 102  10.353   3.821   2.468
  754    HG3  ARG 102           HG3      ARG 102  10.174   2.079   2.723
  755    HD2  ARG 102           HD2      ARG 102  12.347   2.011   3.831
  756    HD3  ARG 102           HD3      ARG 102  12.553   3.740   3.561
  757    HE   ARG 102           HE       ARG 102  10.191   3.500   4.938
  758   HH11  ARG 102          HH11      ARG 102  10.033   3.655   7.212
  759   HH12  ARG 102          HH12      ARG 102  11.425   3.313   8.186
  760   HH21  ARG 102          HH21      ARG 102  13.508   2.583   5.470
  761   HH22  ARG 102          HH22      ARG 102  13.406   2.702   7.195
  762    H    ALA 103           H        ALA 103  10.892   0.136  -0.491
  763    HA   ALA 103           HA       ALA 103   8.901  -1.019   1.125
  764    HB1  ALA 103           HB1      ALA 103   9.827  -1.748  -1.651
  765    HB2  ALA 103           HB2      ALA 103   8.486  -0.691  -1.209
  766    HB3  ALA 103           HB3      ALA 103   8.394  -2.420  -0.873
  767    H    ILE 104           H        ILE 104  11.974  -2.260  -0.081
  768    HA   ILE 104           HA       ILE 104  11.679  -4.945   0.683
  769    HB   ILE 104           HB       ILE 104  14.154  -3.235   0.378
  770   HG12  ILE 104          HG12      ILE 104  13.078  -5.439  -1.392
  771   HG13  ILE 104          HG13      ILE 104  12.712  -3.733  -1.634
  772   HG21  ILE 104          HG21      ILE 104  13.983  -5.709   1.704
  773   HG22  ILE 104          HG22      ILE 104  15.441  -4.860   1.188
  774   HG23  ILE 104          HG23      ILE 104  14.685  -6.043   0.120
  775   HD11  ILE 104          HD11      ILE 104  15.556  -4.189  -1.405
  776   HD12  ILE 104          HD12      ILE 104  14.635  -3.392  -2.681
  777   HD13  ILE 104          HD13      ILE 104  14.836  -5.143  -2.701
  778    H    HIS 105           H        HIS 105  12.960  -2.141   2.439
  779    HA   HIS 105           HA       HIS 105  13.756  -3.535   4.759
  780    HB2  HIS 105           HB2      HIS 105  13.055  -0.647   4.261
  781    HB3  HIS 105           HB3      HIS 105  13.549  -1.228   5.848
  782    HD2  HIS 105           HD2      HIS 105  15.087  -0.019   2.598
  783    HE1  HIS 105           HE1      HIS 105  18.235  -1.768   4.787
  784    H    LEU 106           H        LEU 106  10.676  -1.994   3.887
  785    HA   LEU 106           HA       LEU 106   9.532  -2.551   6.483
  786    HB2  LEU 106           HB2      LEU 106   8.958  -0.828   4.358
  787    HB3  LEU 106           HB3      LEU 106   7.581  -1.904   4.460
  788    HG   LEU 106           HG       LEU 106   6.883  -0.248   5.863
  789   HD11  LEU 106          HD11      LEU 106   8.493  -1.463   8.030
  790   HD12  LEU 106          HD12      LEU 106   7.396  -2.506   7.125
  791   HD13  LEU 106          HD13      LEU 106   6.772  -1.088   7.966
  792   HD21  LEU 106          HD21      LEU 106   8.455   1.385   5.892
  793   HD22  LEU 106          HD22      LEU 106   9.775   0.264   6.229
  794   HD23  LEU 106          HD23      LEU 106   8.691   0.767   7.526
  795    H    ILE 107           H        ILE 107   9.498  -4.102   3.340
  796    HA   ILE 107           HA       ILE 107   7.211  -5.698   3.672
  797    HB   ILE 107           HB       ILE 107   8.518  -5.268   1.526
  798   HG12  ILE 107          HG12      ILE 107   7.810  -8.160   1.974
  799   HG13  ILE 107          HG13      ILE 107   6.596  -6.888   1.845
  800   HG21  ILE 107          HG21      ILE 107  10.077  -7.694   2.401
  801   HG22  ILE 107          HG22      ILE 107  10.707  -6.046   2.442
  802   HG23  ILE 107          HG23      ILE 107  10.260  -6.782   0.902
  803   HD11  ILE 107          HD11      ILE 107   7.364  -8.308  -0.241
  804   HD12  ILE 107          HD12      ILE 107   8.629  -7.081  -0.303
  805   HD13  ILE 107          HD13      ILE 107   6.933  -6.604  -0.384
  806    H    THR 108           H        THR 108  10.362  -6.003   5.053
  807    HA   THR 108           HA       THR 108  10.314  -8.797   5.547
  808    HB   THR 108           HB       THR 108  12.371  -7.322   5.617
  809    HG1  THR 108           HG1      THR 108  11.730  -9.198   7.645
  810   HG21  THR 108          HG21      THR 108  11.084  -6.522   8.207
  811   HG22  THR 108          HG22      THR 108  11.850  -5.506   6.985
  812   HG23  THR 108          HG23      THR 108  12.840  -6.519   8.037
  813    H    ASN 109           H        ASN 109   8.379  -6.378   6.811
  814    HA   ASN 109           HA       ASN 109   8.136  -7.562   9.463
  815    HB2  ASN 109           HB2      ASN 109   6.862  -5.179   8.137
  816    HB3  ASN 109           HB3      ASN 109   6.306  -5.781   9.695
  817   HD21  ASN 109          HD21      ASN 109   8.690  -3.996   8.032
  818   HD22  ASN 109          HD22      ASN 109   9.656  -3.576   9.402
  819    H    TYR 110           H        TYR 110   7.079  -8.493   6.559
  820    HA   TYR 110           HA       TYR 110   4.370  -9.224   7.386
  821    HB2  TYR 110           HB2      TYR 110   4.528  -8.365   5.143
  822    HB3  TYR 110           HB3      TYR 110   5.850  -9.458   4.758
  823    HD1  TYR 110           HD1      TYR 110   2.209  -9.368   5.559
  824    HD2  TYR 110           HD2      TYR 110   5.428 -11.573   3.851
  825    HE1  TYR 110           HE1      TYR 110   0.614 -11.003   4.663
  826    HE2  TYR 110           HE2      TYR 110   3.832 -13.209   2.948
  827    HH   TYR 110           HH       TYR 110   1.378 -13.973   3.678
  828    H    GLY 111           H        GLY 111   4.010 -11.130   8.351
  829    HA2  GLY 111           HA2      GLY 111   5.786 -13.384   7.675
  830    HA3  GLY 111           HA3      GLY 111   5.446 -12.996   9.352
  831    H    ALA 112           H        ALA 112   3.047 -12.803   6.782
  832    HA   ALA 112           HA       ALA 112   1.494 -14.833   8.210
  833    HB1  ALA 112           HB1      ALA 112  -0.429 -13.924   7.291
  834    HB2  ALA 112           HB2      ALA 112   0.429 -13.244   5.909
  835    HB3  ALA 112           HB3      ALA 112   0.599 -12.505   7.502
  836    H    VAL 113           H        VAL 113   1.047 -16.797   7.395
  837    HA   VAL 113           HA       VAL 113   2.190 -17.457   4.776
  838    HB   VAL 113           HB       VAL 113   1.969 -19.830   5.508
  839   HG11  VAL 113          HG11      VAL 113   4.118 -19.139   5.835
  840   HG12  VAL 113          HG12      VAL 113   3.671 -19.473   7.508
  841   HG13  VAL 113          HG13      VAL 113   3.648 -17.816   6.902
  842   HG21  VAL 113          HG21      VAL 113   1.351 -18.720   8.241
  843   HG22  VAL 113          HG22      VAL 113   1.386 -20.409   7.733
  844   HG23  VAL 113          HG23      VAL 113   0.110 -19.341   7.151
  845    H    LEU 114           H        LEU 114  -0.679 -16.466   5.846
  846    HA   LEU 114           HA       LEU 114  -2.212 -18.293   4.119
  847    HB2  LEU 114           HB2      LEU 114  -3.211 -16.537   6.367
  848    HB3  LEU 114           HB3      LEU 114  -4.208 -17.581   5.370
  849    HG   LEU 114           HG       LEU 114  -2.039 -18.518   7.256
  850   HD11  LEU 114          HD11      LEU 114  -4.037 -17.589   8.378
  851   HD12  LEU 114          HD12      LEU 114  -3.829 -19.320   8.652
  852   HD13  LEU 114          HD13      LEU 114  -5.034 -18.748   7.500
  853   HD21  LEU 114          HD21      LEU 114  -3.187 -20.752   6.811
  854   HD22  LEU 114          HD22      LEU 114  -2.157 -20.109   5.532
  855   HD23  LEU 114          HD23      LEU 114  -3.911 -19.970   5.405
  856    H    SER 115           H        SER 115  -3.568 -17.441   2.552
  857    HA   SER 115           HA       SER 115  -3.332 -14.540   2.088
  858    HB2  SER 115           HB2      SER 115  -3.386 -16.741   0.006
  859    HB3  SER 115           HB3      SER 115  -3.344 -15.011  -0.334
  860    HG   SER 115           HG       SER 115  -1.371 -15.829   1.380
  861    HA   PRO 116           HA       PRO 116  -7.814 -15.482   2.294
  862    HB2  PRO 116           HB2      PRO 116  -8.533 -13.418   3.837
  863    HB3  PRO 116           HB3      PRO 116  -7.770 -14.860   4.521
  864    HG2  PRO 116           HG2      PRO 116  -6.571 -12.194   3.898
  865    HG3  PRO 116           HG3      PRO 116  -6.297 -13.243   5.297
  866    HD2  PRO 116           HD2      PRO 116  -4.625 -13.075   3.105
  867    HD3  PRO 116           HD3      PRO 116  -4.701 -14.459   4.212
  868    H    SER 117           H        SER 117  -7.155 -14.691  -0.081
  869    HA   SER 117           HA       SER 117  -8.268 -12.014  -0.544
  870    HB2  SER 117           HB2      SER 117  -6.752 -13.863  -2.410
  871    HB3  SER 117           HB3      SER 117  -7.345 -12.258  -2.838
  872    HG   SER 117           HG       SER 117  -5.859 -11.343  -1.558
  873    H    GLU 118           H        GLU 118 -10.139 -11.700  -1.680
  874    HA   GLU 118           HA       GLU 118 -11.517 -14.118  -2.657
  875    HB2  GLU 118           HB2      GLU 118 -12.709 -11.846  -1.058
  876    HB3  GLU 118           HB3      GLU 118 -13.656 -13.091  -1.857
  877    HG2  GLU 118           HG2      GLU 118 -12.617 -14.798  -0.470
  878    HG3  GLU 118           HG3      GLU 118 -11.625 -13.570   0.314
  879    H    LYS 119           H        LYS 119 -13.085 -13.770  -4.329
  880    HA   LYS 119           HA       LYS 119 -13.039 -11.174  -5.652
  881    HB2  LYS 119           HB2      LYS 119 -12.479 -12.127  -7.825
  882    HB3  LYS 119           HB3      LYS 119 -11.192 -12.451  -6.672
  883    HG2  LYS 119           HG2      LYS 119 -12.034 -14.733  -6.383
  884    HG3  LYS 119           HG3      LYS 119 -13.313 -14.404  -7.553
  885    HD2  LYS 119           HD2      LYS 119 -11.576 -13.929  -9.253
  886    HD3  LYS 119           HD3      LYS 119 -10.340 -14.372  -8.076
  887    HE2  LYS 119           HE2      LYS 119 -12.538 -16.179  -9.079
  888    HE3  LYS 119           HE3      LYS 119 -10.859 -16.215  -9.617
  889    HZ1  LYS 119           HZ1      LYS 119 -10.794 -17.816  -8.030
  890    HZ2  LYS 119           HZ2      LYS 119 -12.025 -17.128  -7.096
  891    HZ3  LYS 119           HZ3      LYS 119 -10.462 -16.484  -7.043
  892    H    SER 120           H        SER 120 -14.738 -10.959  -7.272
  893    HA   SER 120           HA       SER 120 -16.890 -12.938  -6.971
  894    HB2  SER 120           HB2      SER 120 -17.202  -9.926  -6.877
  895    HB3  SER 120           HB3      SER 120 -18.533 -11.083  -6.894
  896    HG   SER 120           HG       SER 120 -16.785 -11.733  -4.961
  897    H    TYR 121           H        TYR 121 -18.301 -13.148  -8.745
  898    HA   TYR 121           HA       TYR 121 -17.344 -11.884 -11.226
  899    HB2  TYR 121           HB2      TYR 121 -16.780 -14.265 -11.210
  900    HB3  TYR 121           HB3      TYR 121 -18.452 -14.679 -10.851
  901    HD1  TYR 121           HD1      TYR 121 -16.282 -13.128 -13.436
  902    HD2  TYR 121           HD2      TYR 121 -19.997 -15.019 -12.587
  903    HE1  TYR 121           HE1      TYR 121 -16.756 -13.266 -15.846
  904    HE2  TYR 121           HE2      TYR 121 -20.481 -15.163 -14.994
  905    HH   TYR 121           HH       TYR 121 -19.418 -13.530 -17.186
  906    H    GLN 122           H        GLN 122 -18.817 -10.749 -12.334
  907    HA   GLN 122           HA       GLN 122 -21.662 -11.207 -11.732
  908    HB2  GLN 122           HB2      GLN 122 -20.219  -8.575 -12.089
  909    HB3  GLN 122           HB3      GLN 122 -21.969  -8.727 -12.130
  910    HG2  GLN 122           HG2      GLN 122 -22.030  -9.454  -9.857
  911    HG3  GLN 122           HG3      GLN 122 -20.272  -9.569  -9.793
  912   HE21  GLN 122          HE21      GLN 122 -22.090  -8.027  -8.123
  913   HE22  GLN 122          HE22      GLN 122 -21.601  -6.378  -8.274
  914    H    GLU 123           H        GLU 123 -23.097 -11.051 -13.441
  915    HA   GLU 123           HA       GLU 123 -22.119 -11.706 -16.002
  916    HB2  GLU 123           HB2      GLU 123 -24.857 -10.851 -15.061
  917    HB3  GLU 123           HB3      GLU 123 -24.521 -11.349 -16.715
  918    HG2  GLU 123           HG2      GLU 123 -24.162 -13.043 -14.248
  919    HG3  GLU 123           HG3      GLU 123 -25.474 -13.169 -15.418
  920    H    GLY 124           H        GLY 124 -23.297  -8.673 -14.627
  921    HA2  GLY 124           HA2      GLY 124 -21.767  -7.016 -16.241
  922    HA3  GLY 124           HA3      GLY 124 -23.308  -7.214 -17.061
  Start of MODEL   16
    1    H1   SER   1           HT1      SER   1   8.485   4.208 -19.280
    2    H2   SER   1           HT2      SER   1   8.734   4.442 -17.622
    3    H3   SER   1           HT3      SER   1   9.487   3.151 -18.413
    4    HA   SER   1           HA       SER   1  11.076   4.895 -18.008
    5    HB2  SER   1           HB2      SER   1  10.925   5.374 -20.846
    6    HB3  SER   1           HB3      SER   1  12.043   4.337 -19.956
    7    HG   SER   1           HG       SER   1   9.618   3.194 -20.061
    8    H    GLU   2           H        GLU   2   8.058   5.983 -18.468
    9    HA   GLU   2           HA       GLU   2   8.887   8.718 -19.160
   10    HB2  GLU   2           HB2      GLU   2   7.108   7.744 -20.572
   11    HB3  GLU   2           HB3      GLU   2   6.115   7.501 -19.142
   12    HG2  GLU   2           HG2      GLU   2   6.000   9.905 -18.791
   13    HG3  GLU   2           HG3      GLU   2   7.039  10.169 -20.191
   14    H    PHE   3           H        PHE   3   8.924  10.224 -17.616
   15    HA   PHE   3           HA       PHE   3   7.407   9.738 -15.143
   16    HB2  PHE   3           HB2      PHE   3  10.208  10.868 -15.351
   17    HB3  PHE   3           HB3      PHE   3   9.267  10.767 -13.869
   18    HD1  PHE   3           HD1      PHE   3  11.465   9.044 -16.122
   19    HD2  PHE   3           HD2      PHE   3   8.632   8.496 -12.994
   20    HE1  PHE   3           HE1      PHE   3  12.345   6.782 -15.726
   21    HE2  PHE   3           HE2      PHE   3   9.510   6.232 -12.589
   22    HZ   PHE   3           HZ       PHE   3  11.369   5.373 -13.956
   23    H    GLY   4           H        GLY   4   6.655  11.601 -14.044
   24    HA2  GLY   4           HA2      GLY   4   7.120  14.235 -15.046
   25    HA3  GLY   4           HA3      GLY   4   5.571  13.605 -15.586
   26    H    SER   5           H        SER   5   5.130  15.688 -14.244
   27    HA   SER   5           HA       SER   5   3.930  16.555 -12.529
   28    HB2  SER   5           HB2      SER   5   3.973  13.756 -11.380
   29    HB3  SER   5           HB3      SER   5   2.992  15.092 -10.777
   30    HG   SER   5           HG       SER   5   2.857  14.171 -13.453
   31    H    MET   6           H        MET   6   6.256  14.219 -11.149
   32    HA   MET   6           HA       MET   6   7.815  14.399  -9.503
   33    HB2  MET   6           HB2      MET   6   7.949  17.191 -10.639
   34    HB3  MET   6           HB3      MET   6   9.074  16.589  -9.429
   35    HG2  MET   6           HG2      MET   6   9.854  14.880 -10.938
   36    HG3  MET   6           HG3      MET   6   8.646  15.345 -12.136
   37    HE1  MET   6           HE1      MET   6  12.546  17.448 -11.069
   38    HE2  MET   6           HE2      MET   6  11.733  16.154 -10.189
   39    HE3  MET   6           HE3      MET   6  11.202  17.823  -9.992
   40    H    ALA   7           H        ALA   7   5.418  14.404  -8.386
   41    HA   ALA   7           HA       ALA   7   5.686  16.344  -6.202
   42    HB1  ALA   7           HB1      ALA   7   3.302  15.879  -7.922
   43    HB2  ALA   7           HB2      ALA   7   3.918  17.377  -7.226
   44    HB3  ALA   7           HB3      ALA   7   3.050  16.223  -6.211
   45    H    GLY   8           H        GLY   8   4.819  15.642  -4.184
   46    HA2  GLY   8           HA2      GLY   8   3.598  13.129  -3.782
   47    HA3  GLY   8           HA3      GLY   8   5.332  12.975  -3.543
   48    H    ASN   9           H        ASN   9   4.304  12.362  -1.346
   49    HA   ASN   9           HA       ASN   9   4.427  14.766   0.335
   50    HB2  ASN   9           HB2      ASN   9   2.017  14.038  -0.084
   51    HB3  ASN   9           HB3      ASN   9   2.395  12.595   0.855
   52   HD21  ASN   9          HD21      ASN   9   0.987  13.071   2.503
   53   HD22  ASN   9          HD22      ASN   9   1.243  14.369   3.613
   54    H    CYS  10           H        CYS  10   5.299  14.456   2.380
   55    HA   CYS  10           HA       CYS  10   7.128  12.294   2.637
   56    HB2  CYS  10           HB2      CYS  10   7.616  14.520   3.546
   57    HB3  CYS  10           HB3      CYS  10   6.272  14.366   4.672
   58    HG   CYS  10           HG       CYS  10   7.742  11.834   5.567
   59    H    GLY  11           H        GLY  11   6.917  10.372   3.608
   60    HA2  GLY  11           HA2      GLY  11   4.566   9.961   5.349
   61    HA3  GLY  11           HA3      GLY  11   5.027   8.787   4.125
   62    H    ALA  12           H        ALA  12   4.746   8.089   6.799
   63    HA   ALA  12           HA       ALA  12   7.462   7.209   7.392
   64    HB1  ALA  12           HB1      ALA  12   5.725   8.658   9.389
   65    HB2  ALA  12           HB2      ALA  12   7.280   9.191   8.750
   66    HB3  ALA  12           HB3      ALA  12   7.196   7.774   9.797
   67    H    ARG  13           H        ARG  13   7.528   5.346   8.794
   68    HA   ARG  13           HA       ARG  13   4.950   3.928   8.941
   69    HB2  ARG  13           HB2      ARG  13   6.685   3.113   7.221
   70    HB3  ARG  13           HB3      ARG  13   7.604   2.546   8.610
   71    HG2  ARG  13           HG2      ARG  13   6.289   0.750   7.649
   72    HG3  ARG  13           HG3      ARG  13   5.727   1.131   9.279
   73    HD2  ARG  13           HD2      ARG  13   4.386   2.634   7.146
   74    HD3  ARG  13           HD3      ARG  13   4.128   0.890   7.082
   75    HE   ARG  13           HE       ARG  13   3.643   1.442   9.666
   76   HH11  ARG  13          HH11      ARG  13   1.637   2.046  10.555
   77   HH12  ARG  13          HH12      ARG  13   0.480   2.877   9.570
   78   HH21  ARG  13          HH21      ARG  13   2.508   2.912   6.716
   79   HH22  ARG  13          HH22      ARG  13   0.979   3.374   7.381
   80    H    GLY  14           H        GLY  14   4.367   3.153  10.875
   81    HA2  GLY  14           HA2      GLY  14   6.051   3.700  13.159
   82    HA3  GLY  14           HA3      GLY  14   4.412   3.069  13.197
   83    H    ALA  15           H        ALA  15   6.545   2.158  14.818
   84    HA   ALA  15           HA       ALA  15   7.788  -0.177  13.864
   85    HB1  ALA  15           HB1      ALA  15   8.538   1.025  15.859
   86    HB2  ALA  15           HB2      ALA  15   8.250  -0.683  16.197
   87    HB3  ALA  15           HB3      ALA  15   7.074   0.528  16.709
   88    H    LEU  16           H        LEU  16   4.690   0.320  15.492
   89    HA   LEU  16           HA       LEU  16   4.140  -2.550  15.395
   90    HB2  LEU  16           HB2      LEU  16   2.520  -0.297  16.595
   91    HB3  LEU  16           HB3      LEU  16   2.140  -2.003  16.721
   92    HG   LEU  16           HG       LEU  16   4.590  -0.673  17.886
   93   HD11  LEU  16          HD11      LEU  16   3.545  -0.995  20.031
   94   HD12  LEU  16          HD12      LEU  16   2.149  -1.765  19.276
   95   HD13  LEU  16          HD13      LEU  16   2.471  -0.054  18.995
   96   HD21  LEU  16          HD21      LEU  16   3.626  -3.513  17.831
   97   HD22  LEU  16          HD22      LEU  16   4.669  -2.923  19.124
   98   HD23  LEU  16          HD23      LEU  16   5.226  -2.876  17.453
   99    H    SER  17           H        SER  17   2.400  -3.434  14.248
  100    HA   SER  17           HA       SER  17   1.702  -1.984  11.861
  101    HB2  SER  17           HB2      SER  17   0.390  -4.131  11.396
  102    HB3  SER  17           HB3      SER  17   2.141  -4.287  11.552
  103    HG   SER  17           HG       SER  17   0.311  -4.722  13.678
  104    H    ALA  18           H        ALA  18   0.206  -0.438  12.015
  105    HA   ALA  18           HA       ALA  18  -2.131  -0.799  13.718
  106    HB1  ALA  18           HB1      ALA  18  -1.514   1.594  12.002
  107    HB2  ALA  18           HB2      ALA  18  -0.819   1.365  13.606
  108    HB3  ALA  18           HB3      ALA  18  -2.566   1.504  13.416
  109    H    HIS  19           H        HIS  19  -1.215  -1.392  10.570
  110    HA   HIS  19           HA       HIS  19  -3.932  -1.132   9.509
  111    HB2  HIS  19           HB2      HIS  19  -1.261  -1.339   8.128
  112    HB3  HIS  19           HB3      HIS  19  -2.796  -1.463   7.271
  113    HD2  HIS  19           HD2      HIS  19  -4.008   0.897   6.681
  114    HE1  HIS  19           HE1      HIS  19  -1.324   3.444   8.695
  115    H    THR  20           H        THR  20  -2.833  -3.419  11.212
  116    HA   THR  20           HA       THR  20  -2.770  -5.625   9.345
  117    HB   THR  20           HB       THR  20  -1.344  -5.889  11.224
  118    HG1  THR  20           HG1      THR  20  -3.539  -7.550  11.893
  119   HG21  THR  20          HG21      THR  20  -3.751  -5.107  12.816
  120   HG22  THR  20          HG22      THR  20  -2.087  -4.531  12.938
  121   HG23  THR  20          HG23      THR  20  -2.515  -6.129  13.553
  122    H    LEU  21           H        LEU  21  -4.492  -6.573   8.518
  123    HA   LEU  21           HA       LEU  21  -6.765  -7.282  10.134
  124    HB2  LEU  21           HB2      LEU  21  -6.867  -4.877   8.628
  125    HB3  LEU  21           HB3      LEU  21  -7.897  -6.044   7.820
  126    HG   LEU  21           HG       LEU  21  -8.527  -6.226  10.561
  127   HD11  LEU  21          HD11      LEU  21  -9.199  -3.911  11.062
  128   HD12  LEU  21          HD12      LEU  21  -8.343  -3.369   9.619
  129   HD13  LEU  21          HD13      LEU  21  -7.449  -4.100  10.951
  130   HD21  LEU  21          HD21      LEU  21 -10.166  -6.628   8.922
  131   HD22  LEU  21          HD22      LEU  21  -9.898  -5.064   8.151
  132   HD23  LEU  21          HD23      LEU  21 -10.674  -5.146   9.732
  133    H    LEU  22           H        LEU  22  -8.463  -8.421   8.652
  134    HA   LEU  22           HA       LEU  22  -7.172 -10.577   7.390
  135    HB2  LEU  22           HB2      LEU  22  -9.334 -10.809   8.448
  136    HB3  LEU  22           HB3      LEU  22 -10.056  -9.705   7.296
  137    HG   LEU  22           HG       LEU  22  -9.605 -11.335   5.486
  138   HD11  LEU  22          HD11      LEU  22  -7.760 -12.572   6.233
  139   HD12  LEU  22          HD12      LEU  22  -9.112 -13.703   6.279
  140   HD13  LEU  22          HD13      LEU  22  -8.533 -12.959   7.771
  141   HD21  LEU  22          HD21      LEU  22 -11.787 -11.361   6.393
  142   HD22  LEU  22          HD22      LEU  22 -11.253 -12.213   7.843
  143   HD23  LEU  22          HD23      LEU  22 -11.277 -13.046   6.288
  144    H    PHE  23           H        PHE  23  -9.073  -7.921   5.889
  145    HA   PHE  23           HA       PHE  23  -8.240  -8.864   3.253
  146    HB2  PHE  23           HB2      PHE  23 -10.088  -6.604   4.052
  147    HB3  PHE  23           HB3      PHE  23  -9.747  -7.081   2.390
  148    HD1  PHE  23           HD1      PHE  23 -11.735  -7.695   5.308
  149    HD2  PHE  23           HD2      PHE  23 -10.388  -9.404   1.651
  150    HE1  PHE  23           HE1      PHE  23 -13.555  -9.348   5.413
  151    HE2  PHE  23           HE2      PHE  23 -12.206 -11.058   1.748
  152    HZ   PHE  23           HZ       PHE  23 -13.793 -11.032   3.633
  153    H    ASP  24           H        ASP  24  -7.767  -6.183   5.416
  154    HA   ASP  24           HA       ASP  24  -5.814  -5.023   3.576
  155    HB2  ASP  24           HB2      ASP  24  -5.855  -3.072   5.291
  156    HB3  ASP  24           HB3      ASP  24  -7.175  -3.229   4.143
  157    H    LEU  25           H        LEU  25  -4.513  -6.873   4.122
  158    HA   LEU  25           HA       LEU  25  -3.477  -7.625   6.535
  159    HB2  LEU  25           HB2      LEU  25  -2.057  -7.424   3.878
  160    HB3  LEU  25           HB3      LEU  25  -1.456  -8.328   5.256
  161    HG   LEU  25           HG       LEU  25  -4.067  -8.897   3.860
  162   HD11  LEU  25          HD11      LEU  25  -2.147  -9.316   2.393
  163   HD12  LEU  25          HD12      LEU  25  -2.966 -10.806   2.864
  164   HD13  LEU  25          HD13      LEU  25  -1.444 -10.357   3.631
  165   HD21  LEU  25          HD21      LEU  25  -2.633 -10.099   6.175
  166   HD22  LEU  25          HD22      LEU  25  -3.578 -11.144   5.116
  167   HD23  LEU  25          HD23      LEU  25  -4.356  -9.799   5.948
  168    HA   PRO  26           HA       PRO  26  -0.898  -4.723   8.643
  169    HB2  PRO  26           HB2      PRO  26   1.572  -6.132   8.203
  170    HB3  PRO  26           HB3      PRO  26   0.587  -6.075   9.665
  171    HG2  PRO  26           HG2      PRO  26   0.680  -8.117   7.535
  172    HG3  PRO  26           HG3      PRO  26   0.192  -8.279   9.230
  173    HD2  PRO  26           HD2      PRO  26  -1.605  -8.362   7.252
  174    HD3  PRO  26           HD3      PRO  26  -1.978  -7.570   8.797
  175    HA   PRO  27           HA       PRO  27   1.098  -1.691   6.186
  176    HB2  PRO  27           HB2      PRO  27   3.530  -2.076   7.872
  177    HB3  PRO  27           HB3      PRO  27   2.692  -0.585   7.410
  178    HG2  PRO  27           HG2      PRO  27   2.367  -1.621   9.820
  179    HG3  PRO  27           HG3      PRO  27   1.006  -0.893   8.951
  180    HD2  PRO  27           HD2      PRO  27   1.614  -3.766   9.457
  181    HD3  PRO  27           HD3      PRO  27   0.045  -2.950   9.306
  182    H    ALA  28           H        ALA  28   2.478  -4.818   6.317
  183    HA   ALA  28           HA       ALA  28   4.842  -4.507   4.887
  184    HB1  ALA  28           HB1      ALA  28   4.617  -6.656   5.628
  185    HB2  ALA  28           HB2      ALA  28   4.087  -6.877   3.962
  186    HB3  ALA  28           HB3      ALA  28   2.895  -6.723   5.252
  187    H    LEU  29           H        LEU  29   1.475  -4.618   3.744
  188    HA   LEU  29           HA       LEU  29   2.505  -4.147   1.029
  189    HB2  LEU  29           HB2      LEU  29   0.712  -6.013   1.779
  190    HB3  LEU  29           HB3      LEU  29  -0.374  -4.694   1.370
  191    HG   LEU  29           HG       LEU  29   0.564  -4.566  -0.869
  192   HD11  LEU  29          HD11      LEU  29   2.660  -5.244  -1.172
  193   HD12  LEU  29          HD12      LEU  29   2.056  -6.899  -1.133
  194   HD13  LEU  29          HD13      LEU  29   2.655  -6.146   0.343
  195   HD21  LEU  29          HD21      LEU  29  -1.051  -6.021  -1.322
  196   HD22  LEU  29          HD22      LEU  29  -0.806  -6.863   0.209
  197   HD23  LEU  29          HD23      LEU  29   0.157  -7.299  -1.201
  198    H    LEU  30           H        LEU  30  -0.635  -3.253   2.476
  199    HA   LEU  30           HA       LEU  30  -0.892  -0.888   1.006
  200    HB2  LEU  30           HB2      LEU  30  -2.475  -2.339   2.777
  201    HB3  LEU  30           HB3      LEU  30  -2.274  -0.787   3.567
  202    HG   LEU  30           HG       LEU  30  -3.395  -1.244   0.799
  203   HD11  LEU  30          HD11      LEU  30  -4.760  -1.836   2.901
  204   HD12  LEU  30          HD12      LEU  30  -5.499  -0.813   1.669
  205   HD13  LEU  30          HD13      LEU  30  -4.852  -0.092   3.143
  206   HD21  LEU  30          HD21      LEU  30  -2.039   0.950   1.447
  207   HD22  LEU  30          HD22      LEU  30  -3.586   1.374   2.180
  208   HD23  LEU  30          HD23      LEU  30  -3.499   1.004   0.457
  209    H    GLY  31           H        GLY  31   0.064  -1.222   4.448
  210    HA2  GLY  31           HA2      GLY  31   0.309   1.523   4.954
  211    HA3  GLY  31           HA3      GLY  31   1.116   0.258   5.858
  212    H    GLU  32           H        GLU  32   2.907  -0.763   4.064
  213    HA   GLU  32           HA       GLU  32   4.920   1.242   4.076
  214    HB2  GLU  32           HB2      GLU  32   5.300  -1.193   4.425
  215    HB3  GLU  32           HB3      GLU  32   4.986  -1.445   2.710
  216    HG2  GLU  32           HG2      GLU  32   7.083   0.517   3.471
  217    HG3  GLU  32           HG3      GLU  32   7.436  -1.199   3.649
  218    H    LEU  33           H        LEU  33   3.063  -0.268   1.428
  219    HA   LEU  33           HA       LEU  33   4.532   1.077  -0.588
  220    HB2  LEU  33           HB2      LEU  33   1.811  -0.233  -0.715
  221    HB3  LEU  33           HB3      LEU  33   2.677   0.412  -2.105
  222    HG   LEU  33           HG       LEU  33   3.664  -1.821  -0.326
  223   HD11  LEU  33          HD11      LEU  33   3.217  -3.272  -2.232
  224   HD12  LEU  33          HD12      LEU  33   2.530  -1.910  -3.117
  225   HD13  LEU  33          HD13      LEU  33   1.741  -2.501  -1.655
  226   HD21  LEU  33          HD21      LEU  33   5.062  -1.914  -2.681
  227   HD22  LEU  33          HD22      LEU  33   5.652  -1.245  -1.160
  228   HD23  LEU  33          HD23      LEU  33   4.939  -0.182  -2.373
  229    H    CYS  34           H        CYS  34   1.516   1.921   1.104
  230    HA   CYS  34           HA       CYS  34   1.027   4.150  -0.617
  231    HB2  CYS  34           HB2      CYS  34  -0.778   4.734   0.814
  232    HB3  CYS  34           HB3      CYS  34  -0.746   2.975   0.730
  233    HG   CYS  34           HG       CYS  34   0.270   2.567   3.236
  234    H    ALA  35           H        ALA  35   2.798   3.718   2.384
  235    HA   ALA  35           HA       ALA  35   3.068   6.573   2.800
  236    HB1  ALA  35           HB1      ALA  35   3.430   4.209   4.387
  237    HB2  ALA  35           HB2      ALA  35   3.242   5.889   4.896
  238    HB3  ALA  35           HB3      ALA  35   4.843   5.259   4.508
  239    H    VAL  36           H        VAL  36   5.385   3.909   2.189
  240    HA   VAL  36           HA       VAL  36   7.625   5.611   1.977
  241    HB   VAL  36           HB       VAL  36   7.207   2.773   1.037
  242   HG11  VAL  36          HG11      VAL  36   9.864   2.946   1.166
  243   HG12  VAL  36          HG12      VAL  36   9.513   4.602   0.668
  244   HG13  VAL  36          HG13      VAL  36   8.967   3.247  -0.322
  245   HG21  VAL  36          HG21      VAL  36   8.741   3.924   3.367
  246   HG22  VAL  36          HG22      VAL  36   8.566   2.215   2.974
  247   HG23  VAL  36          HG23      VAL  36   7.157   3.156   3.460
  248    H    LEU  37           H        LEU  37   5.555   4.187  -0.572
  249    HA   LEU  37           HA       LEU  37   7.120   5.322  -2.681
  250    HB2  LEU  37           HB2      LEU  37   4.279   4.315  -2.773
  251    HB3  LEU  37           HB3      LEU  37   5.269   4.700  -4.163
  252    HG   LEU  37           HG       LEU  37   5.787   2.466  -2.201
  253   HD11  LEU  37          HD11      LEU  37   3.858   2.084  -3.646
  254   HD12  LEU  37          HD12      LEU  37   5.198   1.017  -4.057
  255   HD13  LEU  37          HD13      LEU  37   4.851   2.421  -5.063
  256   HD21  LEU  37          HD21      LEU  37   7.905   2.746  -2.924
  257   HD22  LEU  37          HD22      LEU  37   7.413   3.717  -4.312
  258   HD23  LEU  37          HD23      LEU  37   7.311   1.959  -4.386
  259    H    ASP  38           H        ASP  38   4.694   6.553  -0.608
  260    HA   ASP  38           HA       ASP  38   3.515   8.503  -2.226
  261    HB2  ASP  38           HB2      ASP  38   2.772   7.802   0.090
  262    HB3  ASP  38           HB3      ASP  38   4.086   8.782   0.736
  263    H    SER  39           H        SER  39   6.534   8.502  -0.434
  264    HA   SER  39           HA       SER  39   7.060  11.297  -1.012
  265    HB2  SER  39           HB2      SER  39   8.776   9.188   0.325
  266    HB3  SER  39           HB3      SER  39   9.180  10.900   0.206
  267    HG   SER  39           HG       SER  39   6.740  10.764   1.195
  268    H    CYS  40           H        CYS  40   7.062   8.732  -2.915
  269    HA   CYS  40           HA       CYS  40   9.626   8.656  -4.088
  270    HB2  CYS  40           HB2      CYS  40   8.030   6.845  -4.393
  271    HB3  CYS  40           HB3      CYS  40   6.940   7.923  -5.268
  272    HG   CYS  40           HG       CYS  40   8.166   6.191  -7.082
  273    H    ASP  41           H        ASP  41  10.469   9.610  -5.859
  274    HA   ASP  41           HA       ASP  41   8.962  11.795  -7.109
  275    HB2  ASP  41           HB2      ASP  41  10.683  12.528  -5.306
  276    HB3  ASP  41           HB3      ASP  41  11.896  12.083  -6.502
  277    H    GLY  42           H        GLY  42   9.255   9.217  -8.075
  278    HA2  GLY  42           HA2      GLY  42   9.512   8.528 -10.325
  279    HA3  GLY  42           HA3      GLY  42  10.765   9.741 -10.528
  280    H    ALA  43           H        ALA  43  11.824   8.625  -7.800
  281    HA   ALA  43           HA       ALA  43  13.857   7.017  -8.902
  282    HB1  ALA  43           HB1      ALA  43  14.354   6.481  -6.466
  283    HB2  ALA  43           HB2      ALA  43  12.993   7.527  -6.070
  284    HB3  ALA  43           HB3      ALA  43  14.387   8.182  -6.931
  285    H    LEU  44           H        LEU  44  10.937   6.150  -7.079
  286    HA   LEU  44           HA       LEU  44  11.441   3.321  -7.726
  287    HB2  LEU  44           HB2      LEU  44   9.512   4.430  -5.663
  288    HB3  LEU  44           HB3      LEU  44   9.866   2.742  -5.948
  289    HG   LEU  44           HG       LEU  44  11.114   3.116  -4.059
  290   HD11  LEU  44          HD11      LEU  44  13.016   3.890  -6.264
  291   HD12  LEU  44          HD12      LEU  44  12.632   2.255  -5.723
  292   HD13  LEU  44          HD13      LEU  44  13.482   3.364  -4.646
  293   HD21  LEU  44          HD21      LEU  44  10.627   5.445  -3.764
  294   HD22  LEU  44          HD22      LEU  44  11.700   5.886  -5.092
  295   HD23  LEU  44          HD23      LEU  44  12.367   5.209  -3.608
  296    H    GLY  45           H        GLY  45   9.410   6.008  -8.264
  297    HA2  GLY  45           HA2      GLY  45   7.741   6.321  -9.822
  298    HA3  GLY  45           HA3      GLY  45   7.920   4.634 -10.288
  299    H    TRP  46           H        TRP  46   5.985   6.897  -8.608
  300    HA   TRP  46           HA       TRP  46   4.669   5.370  -6.705
  301    HB2  TRP  46           HB2      TRP  46   2.580   6.787  -7.476
  302    HB3  TRP  46           HB3      TRP  46   3.962   7.562  -6.686
  303    HD1  TRP  46           HD1      TRP  46   2.307   7.209 -10.147
  304    HE1  TRP  46           HE1      TRP  46   3.134   9.136 -11.639
  305    HE3  TRP  46           HE3      TRP  46   5.813   9.213  -7.014
  306    HZ2  TRP  46           HZ2      TRP  46   5.016  11.235 -11.502
  307    HZ3  TRP  46           HZ3      TRP  46   7.077  11.184  -7.768
  308    HH2  TRP  46           HH2      TRP  46   6.687  12.171  -9.966
  309    H    ARG  47           H        ARG  47   3.902   5.635 -10.175
  310    HA   ARG  47           HA       ARG  47   1.966   3.492 -10.028
  311    HB2  ARG  47           HB2      ARG  47   1.688   3.820 -12.442
  312    HB3  ARG  47           HB3      ARG  47   1.516   5.329 -11.562
  313    HG2  ARG  47           HG2      ARG  47   3.823   5.922 -12.188
  314    HG3  ARG  47           HG3      ARG  47   3.937   4.423 -13.111
  315    HD2  ARG  47           HD2      ARG  47   3.429   6.240 -14.607
  316    HD3  ARG  47           HD3      ARG  47   2.028   5.176 -14.489
  317    HE   ARG  47           HE       ARG  47   1.798   7.273 -12.619
  318   HH11  ARG  47          HH11      ARG  47   0.317   8.963 -13.011
  319   HH12  ARG  47          HH12      ARG  47  -0.234   9.260 -14.625
  320   HH21  ARG  47          HH21      ARG  47   1.650   6.670 -16.044
  321   HH22  ARG  47          HH22      ARG  47   0.528   7.951 -16.357
  322    H    GLY  48           H        GLY  48   5.232   3.437  -9.979
  323    HA2  GLY  48           HA2      GLY  48   6.005   1.717 -12.050
  324    HA3  GLY  48           HA3      GLY  48   6.823   1.865 -10.505
  325    H    LEU  49           H        LEU  49   4.785   0.909  -8.816
  326    HA   LEU  49           HA       LEU  49   5.033  -1.916  -9.380
  327    HB2  LEU  49           HB2      LEU  49   3.777  -0.474  -7.041
  328    HB3  LEU  49           HB3      LEU  49   4.020  -2.206  -7.144
  329    HG   LEU  49           HG       LEU  49   6.234  -0.141  -7.124
  330   HD11  LEU  49          HD11      LEU  49   5.935  -2.097  -4.942
  331   HD12  LEU  49          HD12      LEU  49   4.729  -0.813  -5.002
  332   HD13  LEU  49          HD13      LEU  49   6.443  -0.411  -4.902
  333   HD21  LEU  49          HD21      LEU  49   6.968  -2.044  -8.345
  334   HD22  LEU  49          HD22      LEU  49   6.250  -3.154  -7.178
  335   HD23  LEU  49          HD23      LEU  49   7.648  -2.181  -6.724
  336    H    ALA  50           H        ALA  50   2.418   0.448  -9.024
  337    HA   ALA  50           HA       ALA  50   0.272  -1.354  -9.312
  338    HB1  ALA  50           HB1      ALA  50   0.109   0.931  -8.387
  339    HB2  ALA  50           HB2      ALA  50  -1.109   0.569  -9.611
  340    HB3  ALA  50           HB3      ALA  50   0.286   1.564 -10.024
  341    H    GLU  51           H        GLU  51   2.032   0.544 -11.736
  342    HA   GLU  51           HA       GLU  51   0.293   0.140 -13.884
  343    HB2  GLU  51           HB2      GLU  51   2.067   1.827 -13.912
  344    HB3  GLU  51           HB3      GLU  51   3.292   0.565 -13.918
  345    HG2  GLU  51           HG2      GLU  51   3.072   1.441 -16.133
  346    HG3  GLU  51           HG3      GLU  51   2.427  -0.199 -16.113
  347    H    ARG  52           H        ARG  52   3.111  -1.757 -12.806
  348    HA   ARG  52           HA       ARG  52   3.044  -3.625 -14.922
  349    HB2  ARG  52           HB2      ARG  52   4.233  -3.748 -12.159
  350    HB3  ARG  52           HB3      ARG  52   4.343  -5.097 -13.280
  351    HG2  ARG  52           HG2      ARG  52   5.571  -3.760 -14.855
  352    HG3  ARG  52           HG3      ARG  52   5.341  -2.322 -13.866
  353    HD2  ARG  52           HD2      ARG  52   6.713  -3.207 -12.124
  354    HD3  ARG  52           HD3      ARG  52   6.802  -4.776 -12.927
  355    HE   ARG  52           HE       ARG  52   8.434  -3.947 -14.308
  356   HH11  ARG  52          HH11      ARG  52   9.964  -2.419 -15.009
  357   HH12  ARG  52          HH12      ARG  52   9.802  -0.763 -14.531
  358   HH21  ARG  52          HH21      ARG  52   6.885  -1.286 -12.668
  359   HH22  ARG  52          HH22      ARG  52   8.050  -0.119 -13.197
  360    H    LEU  53           H        LEU  53   1.483  -3.589 -11.750
  361    HA   LEU  53           HA       LEU  53   0.467  -6.240 -11.934
  362    HB2  LEU  53           HB2      LEU  53   0.736  -4.745  -9.849
  363    HB3  LEU  53           HB3      LEU  53  -0.805  -4.046 -10.319
  364    HG   LEU  53           HG       LEU  53  -0.848  -6.973 -10.216
  365   HD11  LEU  53          HD11      LEU  53   0.694  -6.711  -8.409
  366   HD12  LEU  53          HD12      LEU  53  -0.904  -7.028  -7.729
  367   HD13  LEU  53          HD13      LEU  53  -0.253  -5.388  -7.726
  368   HD21  LEU  53          HD21      LEU  53  -2.553  -5.126  -8.607
  369   HD22  LEU  53          HD22      LEU  53  -2.976  -6.645  -9.394
  370   HD23  LEU  53          HD23      LEU  53  -2.746  -5.186 -10.358
  371    H    SER  54           H        SER  54  -0.953  -3.046 -12.619
  372    HA   SER  54           HA       SER  54  -2.850  -4.369 -14.413
  373    HB2  SER  54           HB2      SER  54  -3.667  -2.422 -12.244
  374    HB3  SER  54           HB3      SER  54  -4.724  -2.990 -13.535
  375    HG   SER  54           HG       SER  54  -3.586  -5.097 -12.346
  376    H    SER  55           H        SER  55  -3.128  -3.283 -16.288
  377    HA   SER  55           HA       SER  55  -2.058  -0.540 -16.415
  378    HB2  SER  55           HB2      SER  55  -2.162  -2.639 -18.599
  379    HB3  SER  55           HB3      SER  55  -1.553  -0.995 -18.794
  380    HG   SER  55           HG       SER  55  -0.358  -2.172 -16.688
  381    H    SER  56           H        SER  56  -3.519   0.999 -16.814
  382    HA   SER  56           HA       SER  56  -5.870   0.331 -18.430
  383    HB2  SER  56           HB2      SER  56  -5.951   1.787 -15.776
  384    HB3  SER  56           HB3      SER  56  -7.323   1.598 -16.869
  385    HG   SER  56           HG       SER  56  -6.232  -0.799 -16.438
  386    H    TRP  57           H        TRP  57  -6.777   2.069 -19.575
  387    HA   TRP  57           HA       TRP  57  -4.926   4.295 -19.968
  388    HB2  TRP  57           HB2      TRP  57  -5.689   2.934 -21.927
  389    HB3  TRP  57           HB3      TRP  57  -7.327   3.511 -21.639
  390    HD1  TRP  57           HD1      TRP  57  -7.988   5.599 -22.966
  391    HE1  TRP  57           HE1      TRP  57  -6.726   7.459 -24.223
  392    HE3  TRP  57           HE3      TRP  57  -3.193   4.300 -21.748
  393    HZ2  TRP  57           HZ2      TRP  57  -4.055   8.271 -24.639
  394    HZ3  TRP  57           HZ3      TRP  57  -1.343   5.670 -22.616
  395    HH2  TRP  57           HH2      TRP  57  -1.767   7.614 -24.032
  396    H    LEU  58           H        LEU  58  -5.462   6.404 -19.683
  397    HA   LEU  58           HA       LEU  58  -6.578   8.284 -19.070
  398    HB2  LEU  58           HB2      LEU  58  -8.994   6.506 -19.276
  399    HB3  LEU  58           HB3      LEU  58  -9.098   8.181 -18.767
  400    HG   LEU  58           HG       LEU  58  -7.955   7.302 -21.419
  401   HD11  LEU  58          HD11      LEU  58 -10.062   8.038 -22.398
  402   HD12  LEU  58          HD12      LEU  58 -10.708   8.360 -20.788
  403   HD13  LEU  58          HD13      LEU  58 -10.319   6.709 -21.270
  404   HD21  LEU  58          HD21      LEU  58  -8.815   9.877 -21.671
  405   HD22  LEU  58          HD22      LEU  58  -7.150   9.394 -21.345
  406   HD23  LEU  58          HD23      LEU  58  -8.211   9.860 -20.014
  407    H    ASP  59           H        ASP  59  -7.137   5.349 -17.267
  408    HA   ASP  59           HA       ASP  59  -8.046   6.535 -14.866
  409    HB2  ASP  59           HB2      ASP  59  -6.716   3.889 -15.434
  410    HB3  ASP  59           HB3      ASP  59  -7.215   4.364 -13.816
  411    H    VAL  60           H        VAL  60  -4.946   6.341 -16.305
  412    HA   VAL  60           HA       VAL  60  -3.289   6.484 -14.040
  413    HB   VAL  60           HB       VAL  60  -1.584   7.443 -15.579
  414   HG11  VAL  60          HG11      VAL  60  -1.651   5.457 -17.201
  415   HG12  VAL  60          HG12      VAL  60  -3.115   4.977 -16.343
  416   HG13  VAL  60          HG13      VAL  60  -1.585   5.108 -15.474
  417   HG21  VAL  60          HG21      VAL  60  -3.773   8.320 -17.035
  418   HG22  VAL  60          HG22      VAL  60  -3.109   7.010 -18.011
  419   HG23  VAL  60          HG23      VAL  60  -2.086   8.371 -17.546
  420    H    ASP  61           H        ASP  61  -5.348   8.832 -15.474
  421    HA   ASP  61           HA       ASP  61  -4.036  11.209 -14.707
  422    HB2  ASP  61           HB2      ASP  61  -5.964  11.063 -16.300
  423    HB3  ASP  61           HB3      ASP  61  -7.022  10.766 -14.927
  424    H    HIS  62           H        HIS  62  -6.351   9.130 -13.024
  425    HA   HIS  62           HA       HIS  62  -6.655  10.757 -10.736
  426    HB2  HIS  62           HB2      HIS  62  -8.119   8.773 -11.527
  427    HB3  HIS  62           HB3      HIS  62  -6.955   7.765 -10.672
  428    HD2  HIS  62           HD2      HIS  62  -7.416   7.511  -8.024
  429    HE1  HIS  62           HE1      HIS  62 -10.206  10.636  -7.575
  430    H    ILE  63           H        ILE  63  -4.213   8.480 -11.713
  431    HA   ILE  63           HA       ILE  63  -3.092   7.853  -9.226
  432    HB   ILE  63           HB       ILE  63  -1.819   8.055 -11.959
  433   HG12  ILE  63          HG12      ILE  63  -2.385   5.626 -10.248
  434   HG13  ILE  63          HG13      ILE  63  -3.497   6.228 -11.473
  435   HG21  ILE  63          HG21      ILE  63   0.113   8.300 -10.796
  436   HG22  ILE  63          HG22      ILE  63  -0.045   6.550 -10.649
  437   HG23  ILE  63          HG23      ILE  63  -0.553   7.594  -9.322
  438   HD11  ILE  63          HD11      ILE  63  -2.450   4.796 -12.822
  439   HD12  ILE  63          HD12      ILE  63  -1.048   4.670 -11.758
  440   HD13  ILE  63          HD13      ILE  63  -1.181   6.020 -12.886
  441    H    GLU  64           H        GLU  64  -2.535  10.572 -11.410
  442    HA   GLU  64           HA       GLU  64  -0.493  11.797  -9.861
  443    HB2  GLU  64           HB2      GLU  64  -2.345  12.863 -11.994
  444    HB3  GLU  64           HB3      GLU  64  -1.085  13.834 -11.245
  445    HG2  GLU  64           HG2      GLU  64   0.624  12.387 -12.096
  446    HG3  GLU  64           HG3      GLU  64  -0.579  11.248 -12.698
  447    H    LYS  65           H        LYS  65  -3.995  12.009  -9.864
  448    HA   LYS  65           HA       LYS  65  -4.319  14.389  -8.425
  449    HB2  LYS  65           HB2      LYS  65  -6.075  11.968  -8.726
  450    HB3  LYS  65           HB3      LYS  65  -6.587  13.411  -7.864
  451    HG2  LYS  65           HG2      LYS  65  -6.301  14.737  -9.889
  452    HG3  LYS  65           HG3      LYS  65  -5.755  13.299 -10.758
  453    HD2  LYS  65           HD2      LYS  65  -7.921  12.238 -10.375
  454    HD3  LYS  65           HD3      LYS  65  -8.466  13.650  -9.479
  455    HE2  LYS  65           HE2      LYS  65  -8.209  15.026 -11.484
  456    HE3  LYS  65           HE3      LYS  65  -7.654  13.612 -12.381
  457    HZ1  LYS  65           HZ1      LYS  65  -9.799  13.421 -12.924
  458    HZ2  LYS  65           HZ2      LYS  65 -10.335  14.390 -11.645
  459    HZ3  LYS  65           HZ3      LYS  65  -9.994  12.756 -11.380
  460    H    GLU  66           H        GLU  66  -4.244  11.024  -7.089
  461    HA   GLU  66           HA       GLU  66  -4.505  12.195  -4.434
  462    HB2  GLU  66           HB2      GLU  66  -4.245   9.239  -5.028
  463    HB3  GLU  66           HB3      GLU  66  -4.745   9.996  -3.532
  464    HG2  GLU  66           HG2      GLU  66  -6.273  10.134  -6.118
  465    HG3  GLU  66           HG3      GLU  66  -6.643   9.083  -4.756
  466    H    VAL  67           H        VAL  67  -1.892  11.665  -6.406
  467    HA   VAL  67           HA       VAL  67  -0.024  10.432  -4.746
  468    HB   VAL  67           HB       VAL  67   0.285  11.139  -7.188
  469   HG11  VAL  67          HG11      VAL  67   0.942  13.726  -5.819
  470   HG12  VAL  67          HG12      VAL  67  -0.092  13.444  -7.221
  471   HG13  VAL  67          HG13      VAL  67   1.659  13.287  -7.368
  472   HG21  VAL  67          HG21      VAL  67   2.205  10.849  -5.040
  473   HG22  VAL  67          HG22      VAL  67   2.850  11.801  -6.377
  474   HG23  VAL  67          HG23      VAL  67   2.223  10.180  -6.672
  475    H    ASP  68           H        ASP  68  -1.209  13.740  -4.688
  476    HA   ASP  68           HA       ASP  68   0.682  14.496  -2.604
  477    HB2  ASP  68           HB2      ASP  68  -1.509  16.017  -4.024
  478    HB3  ASP  68           HB3      ASP  68  -0.605  16.690  -2.669
  479    H    GLN  69           H        GLN  69  -2.132  12.813  -2.715
  480    HA   GLN  69           HA       GLN  69  -3.108  13.808  -0.125
  481    HB2  GLN  69           HB2      GLN  69  -4.554  12.165  -2.209
  482    HB3  GLN  69           HB3      GLN  69  -5.233  12.686  -0.674
  483    HG2  GLN  69           HG2      GLN  69  -4.324  14.495  -2.904
  484    HG3  GLN  69           HG3      GLN  69  -5.993  14.084  -2.512
  485   HE21  GLN  69          HE21      GLN  69  -3.825  16.458  -2.268
  486   HE22  GLN  69          HE22      GLN  69  -4.361  17.232  -0.822
  487    H    GLY  70           H        GLY  70  -0.866  11.823  -0.668
  488    HA2  GLY  70           HA2      GLY  70  -0.251  10.215   1.021
  489    HA3  GLY  70           HA3      GLY  70  -1.939   9.762   1.140
  490    H    LYS  71           H        LYS  71  -0.849  10.119  -2.066
  491    HA   LYS  71           HA       LYS  71   0.230   8.690  -3.559
  492    HB2  LYS  71           HB2      LYS  71   1.297   7.241  -2.008
  493    HB3  LYS  71           HB3      LYS  71  -0.240   6.588  -1.460
  494    HG2  LYS  71           HG2      LYS  71   0.895   4.950  -2.806
  495    HG3  LYS  71           HG3      LYS  71  -0.545   5.514  -3.659
  496    HD2  LYS  71           HD2      LYS  71   1.376   5.290  -5.173
  497    HD3  LYS  71           HD3      LYS  71   0.842   6.965  -5.053
  498    HE2  LYS  71           HE2      LYS  71   2.817   6.395  -3.061
  499    HE3  LYS  71           HE3      LYS  71   3.413   5.951  -4.655
  500    HZ1  LYS  71           HZ1      LYS  71   2.726   8.209  -5.405
  501    HZ2  LYS  71           HZ2      LYS  71   3.984   8.203  -4.271
  502    HZ3  LYS  71           HZ3      LYS  71   2.412   8.607  -3.790
  503    H    SER  72           H        SER  72  -0.624   7.717  -5.306
  504    HA   SER  72           HA       SER  72  -3.405   6.779  -5.173
  505    HB2  SER  72           HB2      SER  72  -2.893   9.166  -6.166
  506    HB3  SER  72           HB3      SER  72  -2.440   8.237  -7.582
  507    HG   SER  72           HG       SER  72  -4.605   8.675  -7.777
  508    H    GLY  73           H        GLY  73  -0.213   6.570  -6.599
  509    HA2  GLY  73           HA2      GLY  73  -0.694   4.886  -8.748
  510    HA3  GLY  73           HA3      GLY  73   0.779   4.868  -7.781
  511    H    THR  74           H        THR  74   0.488   3.703  -5.601
  512    HA   THR  74           HA       THR  74  -0.617   1.098  -6.200
  513    HB   THR  74           HB       THR  74   0.884   1.945  -3.716
  514    HG1  THR  74           HG1      THR  74   1.832   1.974  -6.104
  515   HG21  THR  74          HG21      THR  74   0.812  -0.208  -3.072
  516   HG22  THR  74          HG22      THR  74   1.150  -0.791  -4.700
  517   HG23  THR  74          HG23      THR  74  -0.502  -0.379  -4.236
  518    H    ARG  75           H        ARG  75  -1.219   3.784  -4.003
  519    HA   ARG  75           HA       ARG  75  -2.919   2.482  -2.188
  520    HB2  ARG  75           HB2      ARG  75  -1.906   4.762  -1.873
  521    HB3  ARG  75           HB3      ARG  75  -3.076   5.383  -3.023
  522    HG2  ARG  75           HG2      ARG  75  -4.896   4.767  -1.582
  523    HG3  ARG  75           HG3      ARG  75  -3.786   4.008  -0.444
  524    HD2  ARG  75           HD2      ARG  75  -2.725   6.193  -0.056
  525    HD3  ARG  75           HD3      ARG  75  -3.881   6.936  -1.160
  526    HE   ARG  75           HE       ARG  75  -4.375   6.045   1.552
  527   HH11  ARG  75          HH11      ARG  75  -6.388   6.592   2.465
  528   HH12  ARG  75          HH12      ARG  75  -7.648   7.213   1.451
  529   HH21  ARG  75          HH21      ARG  75  -5.747   7.062  -1.485
  530   HH22  ARG  75          HH22      ARG  75  -7.283   7.482  -0.802
  531    H    GLU  76           H        GLU  76  -3.706   4.295  -5.168
  532    HA   GLU  76           HA       GLU  76  -6.499   4.042  -4.960
  533    HB2  GLU  76           HB2      GLU  76  -5.458   5.630  -6.484
  534    HB3  GLU  76           HB3      GLU  76  -4.763   4.319  -7.428
  535    HG2  GLU  76           HG2      GLU  76  -7.103   3.575  -7.936
  536    HG3  GLU  76           HG3      GLU  76  -7.668   5.038  -7.134
  537    H    LEU  77           H        LEU  77  -4.079   1.986  -6.518
  538    HA   LEU  77           HA       LEU  77  -5.841   0.175  -7.742
  539    HB2  LEU  77           HB2      LEU  77  -3.474   0.325  -8.312
  540    HB3  LEU  77           HB3      LEU  77  -3.032  -0.240  -6.713
  541    HG   LEU  77           HG       LEU  77  -4.088  -2.423  -7.213
  542   HD11  LEU  77          HD11      LEU  77  -4.658  -1.077  -9.827
  543   HD12  LEU  77          HD12      LEU  77  -5.742  -2.008  -8.794
  544   HD13  LEU  77          HD13      LEU  77  -4.486  -2.827  -9.721
  545   HD21  LEU  77          HD21      LEU  77  -2.087  -3.086  -7.905
  546   HD22  LEU  77          HD22      LEU  77  -1.666  -1.393  -8.159
  547   HD23  LEU  77          HD23      LEU  77  -2.332  -2.344  -9.486
  548    H    LEU  78           H        LEU  78  -4.254   0.056  -4.556
  549    HA   LEU  78           HA       LEU  78  -5.337  -2.458  -3.820
  550    HB2  LEU  78           HB2      LEU  78  -4.257  -0.206  -2.111
  551    HB3  LEU  78           HB3      LEU  78  -4.639  -1.812  -1.508
  552    HG   LEU  78           HG       LEU  78  -2.535  -1.167  -3.585
  553   HD11  LEU  78          HD11      LEU  78  -2.059  -2.214  -0.816
  554   HD12  LEU  78          HD12      LEU  78  -2.146  -0.484  -1.149
  555   HD13  LEU  78          HD13      LEU  78  -0.917  -1.474  -1.936
  556   HD21  LEU  78          HD21      LEU  78  -3.857  -3.627  -2.892
  557   HD22  LEU  78          HD22      LEU  78  -2.142  -3.717  -2.494
  558   HD23  LEU  78          HD23      LEU  78  -2.646  -3.316  -4.136
  559    H    TRP  79           H        TRP  79  -6.435   0.859  -3.308
  560    HA   TRP  79           HA       TRP  79  -8.656   0.066  -1.657
  561    HB2  TRP  79           HB2      TRP  79  -7.693   2.677  -2.756
  562    HB3  TRP  79           HB3      TRP  79  -9.312   2.553  -2.072
  563    HD1  TRP  79           HD1      TRP  79  -5.692   2.837  -1.096
  564    HE1  TRP  79           HE1      TRP  79  -5.496   2.932   1.470
  565    HE3  TRP  79           HE3      TRP  79 -10.494   1.584   0.133
  566    HZ2  TRP  79           HZ2      TRP  79  -7.156   2.527   3.716
  567    HZ3  TRP  79           HZ3      TRP  79 -11.110   1.462   2.512
  568    HH2  TRP  79           HH2      TRP  79  -9.474   1.922   4.265
  569    H    SER  80           H        SER  80  -8.218  -0.122  -4.948
  570    HA   SER  80           HA       SER  80 -10.599   0.889  -6.012
  571    HB2  SER  80           HB2      SER  80  -8.867  -1.406  -6.935
  572    HB3  SER  80           HB3      SER  80 -10.224  -0.777  -7.868
  573    HG   SER  80           HG       SER  80  -8.177   0.937  -6.942
  574    H    TRP  81           H        TRP  81  -9.971  -2.315  -4.575
  575    HA   TRP  81           HA       TRP  81 -12.687  -3.147  -5.192
  576    HB2  TRP  81           HB2      TRP  81 -10.389  -4.520  -3.790
  577    HB3  TRP  81           HB3      TRP  81 -11.995  -5.234  -3.909
  578    HD1  TRP  81           HD1      TRP  81  -8.834  -4.657  -5.889
  579    HE1  TRP  81           HE1      TRP  81  -9.046  -5.797  -8.188
  580    HE3  TRP  81           HE3      TRP  81 -13.810  -5.831  -5.759
  581    HZ2  TRP  81           HZ2      TRP  81 -11.056  -7.030  -9.740
  582    HZ3  TRP  81           HZ3      TRP  81 -14.799  -6.991  -7.691
  583    HH2  TRP  81           HH2      TRP  81 -13.449  -7.576  -9.639
  584    H    ALA  82           H        ALA  82 -11.202  -3.878  -2.096
  585    HA   ALA  82           HA       ALA  82 -13.447  -2.509  -0.768
  586    HB1  ALA  82           HB1      ALA  82 -13.760  -4.528   0.152
  587    HB2  ALA  82           HB2      ALA  82 -12.340  -4.165   1.136
  588    HB3  ALA  82           HB3      ALA  82 -12.171  -5.101  -0.351
  589    H    GLN  83           H        GLN  83 -10.502  -3.640   0.753
  590    HA   GLN  83           HA       GLN  83  -9.787  -0.853   1.381
  591    HB2  GLN  83           HB2      GLN  83  -9.010  -3.378   2.872
  592    HB3  GLN  83           HB3      GLN  83  -8.593  -1.733   3.338
  593    HG2  GLN  83           HG2      GLN  83 -10.372  -1.921   4.681
  594    HG3  GLN  83           HG3      GLN  83 -11.285  -1.547   3.220
  595   HE21  GLN  83          HE21      GLN  83 -12.208  -3.015   5.491
  596   HE22  GLN  83          HE22      GLN  83 -12.610  -4.603   4.945
  597    H    LYS  84           H        LYS  84  -8.313  -4.052   0.919
  598    HA   LYS  84           HA       LYS  84  -6.338  -2.807  -0.854
  599    HB2  LYS  84           HB2      LYS  84  -4.977  -3.126   1.018
  600    HB3  LYS  84           HB3      LYS  84  -5.816  -4.589   1.506
  601    HG2  LYS  84           HG2      LYS  84  -4.707  -5.890  -0.096
  602    HG3  LYS  84           HG3      LYS  84  -4.150  -4.477  -0.980
  603    HD2  LYS  84           HD2      LYS  84  -2.305  -5.419   0.230
  604    HD3  LYS  84           HD3      LYS  84  -2.737  -3.878   0.970
  605    HE2  LYS  84           HE2      LYS  84  -2.259  -5.709   2.596
  606    HE3  LYS  84           HE3      LYS  84  -3.860  -4.979   2.767
  607    HZ1  LYS  84           HZ1      LYS  84  -3.446  -7.599   2.672
  608    HZ2  LYS  84           HZ2      LYS  84  -3.689  -7.309   1.024
  609    HZ3  LYS  84           HZ3      LYS  84  -4.886  -6.877   2.145
  610    H    ASN  85           H        ASN  85  -7.911  -5.767   0.245
  611    HA   ASN  85           HA       ASN  85  -8.465  -7.735  -0.747
  612    HB2  ASN  85           HB2      ASN  85  -9.902  -5.939  -1.931
  613    HB3  ASN  85           HB3      ASN  85  -8.844  -6.218  -3.311
  614   HD21  ASN  85          HD21      ASN  85 -10.200  -7.239  -4.675
  615   HD22  ASN  85          HD22      ASN  85 -10.991  -8.735  -4.329
  616    H    LYS  86           H        LYS  86  -5.683  -7.171  -0.790
  617    HA   LYS  86           HA       LYS  86  -4.894  -8.848  -3.052
  618    HB2  LYS  86           HB2      LYS  86  -4.099  -6.068  -2.598
  619    HB3  LYS  86           HB3      LYS  86  -2.719  -7.150  -2.709
  620    HG2  LYS  86           HG2      LYS  86  -2.986  -6.508  -4.893
  621    HG3  LYS  86           HG3      LYS  86  -3.914  -8.008  -4.861
  622    HD2  LYS  86           HD2      LYS  86  -5.826  -6.227  -4.162
  623    HD3  LYS  86           HD3      LYS  86  -4.815  -5.220  -5.200
  624    HE2  LYS  86           HE2      LYS  86  -6.062  -7.869  -5.925
  625    HE3  LYS  86           HE3      LYS  86  -6.563  -6.282  -6.503
  626    HZ1  LYS  86           HZ1      LYS  86  -3.783  -6.855  -6.967
  627    HZ2  LYS  86           HZ2      LYS  86  -4.956  -6.262  -8.031
  628    HZ3  LYS  86           HZ3      LYS  86  -4.827  -7.927  -7.758
  629    H    THR  87           H        THR  87  -2.559  -9.663  -2.651
  630    HA   THR  87           HA       THR  87  -2.136  -9.944   0.244
  631    HB   THR  87           HB       THR  87  -1.381 -12.242  -0.066
  632    HG1  THR  87           HG1      THR  87  -2.433 -12.441  -2.637
  633   HG21  THR  87          HG21      THR  87  -4.137 -11.467  -0.910
  634   HG22  THR  87          HG22      THR  87  -3.598 -12.293   0.553
  635   HG23  THR  87          HG23      THR  87  -3.666 -13.166  -0.979
  636    H    ILE  88           H        ILE  88   0.053 -10.462   0.866
  637    HA   ILE  88           HA       ILE  88   1.928  -8.737  -0.274
  638    HB   ILE  88           HB       ILE  88   2.036 -10.854   1.820
  639   HG12  ILE  88          HG12      ILE  88   2.915  -8.866   3.128
  640   HG13  ILE  88          HG13      ILE  88   2.627  -7.888   1.697
  641   HG21  ILE  88          HG21      ILE  88   4.453  -9.650   0.514
  642   HG22  ILE  88          HG22      ILE  88   4.111 -11.345   0.857
  643   HG23  ILE  88          HG23      ILE  88   4.476 -10.235   2.177
  644   HD11  ILE  88          HD11      ILE  88   0.833  -7.675   3.320
  645   HD12  ILE  88          HD12      ILE  88   0.548  -9.415   3.247
  646   HD13  ILE  88          HD13      ILE  88   0.251  -8.412   1.826
  647    H    GLY  89           H        GLY  89   1.499 -12.234  -0.700
  648    HA2  GLY  89           HA2      GLY  89   3.865 -12.718  -2.143
  649    HA3  GLY  89           HA3      GLY  89   2.398 -13.683  -2.247
  650    H    ASP  90           H        ASP  90   0.668 -11.677  -3.247
  651    HA   ASP  90           HA       ASP  90   1.166 -11.887  -6.018
  652    HB2  ASP  90           HB2      ASP  90  -0.801 -10.235  -4.438
  653    HB3  ASP  90           HB3      ASP  90  -0.749 -10.215  -6.197
  654    H    LEU  91           H        LEU  91   1.603  -9.203  -3.748
  655    HA   LEU  91           HA       LEU  91   2.461  -7.394  -5.835
  656    HB2  LEU  91           HB2      LEU  91   1.663  -7.175  -3.096
  657    HB3  LEU  91           HB3      LEU  91   3.224  -6.405  -3.291
  658    HG   LEU  91           HG       LEU  91   1.689  -4.665  -3.593
  659   HD11  LEU  91          HD11      LEU  91   3.343  -5.301  -5.624
  660   HD12  LEU  91          HD12      LEU  91   2.340  -3.851  -5.585
  661   HD13  LEU  91          HD13      LEU  91   1.797  -5.274  -6.474
  662   HD21  LEU  91          HD21      LEU  91   0.072  -6.609  -5.234
  663   HD22  LEU  91          HD22      LEU  91  -0.269  -4.880  -5.149
  664   HD23  LEU  91          HD23      LEU  91  -0.359  -5.871  -3.691
  665    H    LEU  92           H        LEU  92   3.944  -9.639  -3.668
  666    HA   LEU  92           HA       LEU  92   6.524  -8.595  -3.460
  667    HB2  LEU  92           HB2      LEU  92   5.711 -10.476  -2.123
  668    HB3  LEU  92           HB3      LEU  92   5.649 -11.482  -3.556
  669    HG   LEU  92           HG       LEU  92   8.107 -11.309  -3.764
  670   HD11  LEU  92          HD11      LEU  92   9.192 -10.521  -1.502
  671   HD12  LEU  92          HD12      LEU  92   7.741  -9.522  -1.412
  672   HD13  LEU  92          HD13      LEU  92   8.831  -9.370  -2.790
  673   HD21  LEU  92          HD21      LEU  92   8.645 -12.726  -1.826
  674   HD22  LEU  92          HD22      LEU  92   7.141 -13.208  -2.613
  675   HD23  LEU  92          HD23      LEU  92   7.094 -12.299  -1.102
  676    H    GLN  93           H        GLN  93   5.074 -10.609  -5.973
  677    HA   GLN  93           HA       GLN  93   7.405 -11.138  -7.452
  678    HB2  GLN  93           HB2      GLN  93   4.506 -10.918  -8.281
  679    HB3  GLN  93           HB3      GLN  93   5.780 -11.464  -9.364
  680    HG2  GLN  93           HG2      GLN  93   6.222 -13.370  -8.000
  681    HG3  GLN  93           HG3      GLN  93   5.146 -12.780  -6.734
  682   HE21  GLN  93          HE21      GLN  93   3.006 -13.169  -6.870
  683   HE22  GLN  93          HE22      GLN  93   2.265 -14.081  -8.139
  684    H    VAL  94           H        VAL  94   5.088  -8.468  -7.595
  685    HA   VAL  94           HA       VAL  94   6.277  -7.141  -9.812
  686    HB   VAL  94           HB       VAL  94   4.472  -6.079  -7.625
  687   HG11  VAL  94          HG11      VAL  94   5.951  -4.423  -8.986
  688   HG12  VAL  94          HG12      VAL  94   4.235  -4.082  -8.755
  689   HG13  VAL  94          HG13      VAL  94   4.802  -4.756 -10.282
  690   HG21  VAL  94          HG21      VAL  94   2.879  -6.123  -9.721
  691   HG22  VAL  94          HG22      VAL  94   3.130  -7.566  -8.739
  692   HG23  VAL  94          HG23      VAL  94   3.995  -7.377 -10.264
  693    H    LEU  95           H        LEU  95   6.577  -6.866  -6.309
  694    HA   LEU  95           HA       LEU  95   8.240  -4.623  -6.139
  695    HB2  LEU  95           HB2      LEU  95   7.587  -6.927  -4.402
  696    HB3  LEU  95           HB3      LEU  95   9.090  -6.105  -4.040
  697    HG   LEU  95           HG       LEU  95   7.935  -4.034  -3.618
  698   HD11  LEU  95          HD11      LEU  95   5.460  -3.922  -3.705
  699   HD12  LEU  95          HD12      LEU  95   5.455  -5.491  -4.512
  700   HD13  LEU  95          HD13      LEU  95   6.212  -4.102  -5.290
  701   HD21  LEU  95          HD21      LEU  95   6.506  -6.335  -2.297
  702   HD22  LEU  95          HD22      LEU  95   6.579  -4.679  -1.697
  703   HD23  LEU  95          HD23      LEU  95   8.049  -5.649  -1.790
  704    H    GLN  96           H        GLN  96   8.981  -8.015  -6.704
  705    HA   GLN  96           HA       GLN  96  11.775  -7.878  -6.435
  706    HB2  GLN  96           HB2      GLN  96  10.003  -9.723  -8.035
  707    HB3  GLN  96           HB3      GLN  96  11.746  -9.930  -7.926
  708    HG2  GLN  96           HG2      GLN  96  11.624 -10.302  -5.570
  709    HG3  GLN  96           HG3      GLN  96   9.914  -9.869  -5.541
  710   HE21  GLN  96          HE21      GLN  96  11.259 -12.329  -4.698
  711   HE22  GLN  96          HE22      GLN  96  10.517 -13.604  -5.595
  712    H    GLU  97           H        GLU  97   9.662  -7.297  -9.224
  713    HA   GLU  97           HA       GLU  97  11.687  -7.104 -11.172
  714    HB2  GLU  97           HB2      GLU  97   9.293  -7.305 -11.736
  715    HB3  GLU  97           HB3      GLU  97   9.000  -5.691 -11.098
  716    HG2  GLU  97           HG2      GLU  97   9.095  -5.583 -13.483
  717    HG3  GLU  97           HG3      GLU  97  10.514  -4.776 -12.820
  718    H    MET  98           H        MET  98  10.129  -4.591  -9.182
  719    HA   MET  98           HA       MET  98  11.764  -2.493 -10.205
  720    HB2  MET  98           HB2      MET  98   9.970  -2.660  -7.798
  721    HB3  MET  98           HB3      MET  98  10.910  -1.221  -8.171
  722    HG2  MET  98           HG2      MET  98   8.795  -2.484  -9.903
  723    HG3  MET  98           HG3      MET  98   8.668  -0.973  -9.005
  724    HE1  MET  98           HE1      MET  98  10.077   1.165  -9.512
  725    HE2  MET  98           HE2      MET  98  11.147   1.361 -10.902
  726    HE3  MET  98           HE3      MET  98  11.625   0.318  -9.561
  727    H    GLY  99           H        GLY  99  12.040  -4.626  -7.413
  728    HA2  GLY  99           HA2      GLY  99  13.964  -5.136  -6.214
  729    HA3  GLY  99           HA3      GLY  99  14.841  -3.962  -7.185
  730    H    HIS 100           H        HIS 100  11.903  -3.254  -5.406
  731    HA   HIS 100           HA       HIS 100  13.024  -0.979  -4.137
  732    HB2  HIS 100           HB2      HIS 100  10.541  -1.569  -4.702
  733    HB3  HIS 100           HB3      HIS 100  10.555  -2.359  -3.128
  734    HD2  HIS 100           HD2      HIS 100   9.845   0.990  -4.598
  735    HE1  HIS 100           HE1      HIS 100  10.728   1.768  -0.559
  736    H    ARG 101           H        ARG 101  14.569  -1.158  -2.652
  737    HA   ARG 101           HA       ARG 101  15.090  -3.408  -1.066
  738    HB2  ARG 101           HB2      ARG 101  15.975  -0.543  -0.872
  739    HB3  ARG 101           HB3      ARG 101  16.593  -1.803   0.191
  740    HG2  ARG 101           HG2      ARG 101  17.497  -3.008  -1.703
  741    HG3  ARG 101           HG3      ARG 101  16.796  -1.831  -2.817
  742    HD2  ARG 101           HD2      ARG 101  19.144  -1.358  -2.514
  743    HD3  ARG 101           HD3      ARG 101  18.185  -0.074  -1.780
  744    HE   ARG 101           HE       ARG 101  18.825  -2.048   0.143
  745   HH11  ARG 101          HH11      ARG 101  20.405  -1.604   1.723
  746   HH12  ARG 101          HH12      ARG 101  21.542  -0.324   1.459
  747   HH21  ARG 101          HH21      ARG 101  20.239   0.569  -1.666
  748   HH22  ARG 101          HH22      ARG 101  21.446   0.918  -0.474
  749    H    ARG 102           H        ARG 102  13.471  -0.345  -0.186
  750    HA   ARG 102           HA       ARG 102  13.251  -0.942   2.569
  751    HB2  ARG 102           HB2      ARG 102  12.983   1.341   1.675
  752    HB3  ARG 102           HB3      ARG 102  11.484   0.852   0.901
  753    HG2  ARG 102           HG2      ARG 102  10.969   2.042   2.916
  754    HG3  ARG 102           HG3      ARG 102  10.541   0.341   3.130
  755    HD2  ARG 102           HD2      ARG 102  12.562  -0.053   4.389
  756    HD3  ARG 102           HD3      ARG 102  13.114   1.595   4.087
  757    HE   ARG 102           HE       ARG 102  10.657   1.804   5.337
  758   HH11  ARG 102          HH11      ARG 102  10.457   2.164   7.581
  759   HH12  ARG 102          HH12      ARG 102  11.753   1.712   8.637
  760   HH21  ARG 102          HH21      ARG 102  13.798   0.494   6.070
  761   HH22  ARG 102          HH22      ARG 102  13.658   0.761   7.776
  762    H    ALA 103           H        ALA 103  11.102  -1.497  -0.163
  763    HA   ALA 103           HA       ALA 103   8.869  -2.422   1.265
  764    HB1  ALA 103           HB1      ALA 103   7.976  -3.003  -0.764
  765    HB2  ALA 103           HB2      ALA 103   9.514  -3.587  -1.401
  766    HB3  ALA 103           HB3      ALA 103   9.211  -1.852  -1.279
  767    H    ILE 104           H        ILE 104  11.725  -4.117   0.029
  768    HA   ILE 104           HA       ILE 104  10.885  -6.738   0.619
  769    HB   ILE 104           HB       ILE 104  13.656  -5.553   0.395
  770   HG12  ILE 104          HG12      ILE 104  12.167  -7.400  -1.479
  771   HG13  ILE 104          HG13      ILE 104  12.147  -5.646  -1.631
  772   HG21  ILE 104          HG21      ILE 104  13.721  -8.351  -0.038
  773   HG22  ILE 104          HG22      ILE 104  12.921  -8.072   1.511
  774   HG23  ILE 104          HG23      ILE 104  14.534  -7.418   1.221
  775   HD11  ILE 104          HD11      ILE 104  13.894  -7.293  -2.883
  776   HD12  ILE 104          HD12      ILE 104  14.824  -6.817  -1.462
  777   HD13  ILE 104          HD13      ILE 104  14.182  -5.585  -2.549
  778    H    HIS 105           H        HIS 105  12.745  -4.394   2.550
  779    HA   HIS 105           HA       HIS 105  13.179  -6.115   4.747
  780    HB2  HIS 105           HB2      HIS 105  13.250  -3.124   4.451
  781    HB3  HIS 105           HB3      HIS 105  13.529  -3.900   6.005
  782    HD2  HIS 105           HD2      HIS 105  15.436  -2.922   2.886
  783    HE1  HIS 105           HE1      HIS 105  17.933  -5.607   4.962
  784    H    LEU 106           H        LEU 106  10.580  -3.779   4.076
  785    HA   LEU 106           HA       LEU 106   9.375  -4.269   6.657
  786    HB2  LEU 106           HB2      LEU 106   9.123  -2.304   4.587
  787    HB3  LEU 106           HB3      LEU 106   7.534  -2.907   5.021
  788    HG   LEU 106           HG       LEU 106   7.749  -2.186   7.265
  789   HD11  LEU 106          HD11      LEU 106   9.725  -2.560   8.241
  790   HD12  LEU 106          HD12      LEU 106  10.180  -0.967   7.634
  791   HD13  LEU 106          HD13      LEU 106  10.606  -2.413   6.718
  792   HD21  LEU 106          HD21      LEU 106   8.972  -0.132   5.431
  793   HD22  LEU 106          HD22      LEU 106   8.371   0.212   7.053
  794   HD23  LEU 106          HD23      LEU 106   7.261  -0.351   5.803
  795    H    ILE 107           H        ILE 107   9.042  -5.638   3.497
  796    HA   ILE 107           HA       ILE 107   6.389  -6.595   3.730
  797    HB   ILE 107           HB       ILE 107   7.901  -6.479   1.623
  798   HG12  ILE 107          HG12      ILE 107   6.659  -8.620   0.736
  799   HG13  ILE 107          HG13      ILE 107   5.861  -8.547   2.303
  800   HG21  ILE 107          HG21      ILE 107   8.561  -9.272   2.546
  801   HG22  ILE 107          HG22      ILE 107   9.694  -7.921   2.468
  802   HG23  ILE 107          HG23      ILE 107   8.979  -8.560   0.988
  803   HD11  ILE 107          HD11      ILE 107   5.890  -6.403   0.195
  804   HD12  ILE 107          HD12      ILE 107   5.174  -6.230   1.797
  805   HD13  ILE 107          HD13      ILE 107   4.526  -7.418   0.665
  806    H    THR 108           H        THR 108   9.324  -7.609   5.178
  807    HA   THR 108           HA       THR 108   8.699 -10.351   5.611
  808    HB   THR 108           HB       THR 108  10.527 -10.346   7.236
  809    HG1  THR 108           HG1      THR 108  10.955  -7.587   6.748
  810   HG21  THR 108          HG21      THR 108  11.219 -10.582   4.968
  811   HG22  THR 108          HG22      THR 108  12.335  -9.444   5.724
  812   HG23  THR 108          HG23      THR 108  11.051  -8.851   4.669
  813    H    ASN 109           H        ASN 109   7.406  -7.547   6.957
  814    HA   ASN 109           HA       ASN 109   6.980  -8.425   9.634
  815    HB2  ASN 109           HB2      ASN 109   6.839  -6.028   8.706
  816    HB3  ASN 109           HB3      ASN 109   5.216  -6.461   8.181
  817   HD21  ASN 109          HD21      ASN 109   4.114  -5.118   9.529
  818   HD22  ASN 109          HD22      ASN 109   4.100  -5.289  11.247
  819    H    TYR 110           H        TYR 110   5.367  -9.005   6.620
  820    HA   TYR 110           HA       TYR 110   2.867  -9.869   7.689
  821    HB2  TYR 110           HB2      TYR 110   3.000  -9.142   5.387
  822    HB3  TYR 110           HB3      TYR 110   4.213 -10.361   5.026
  823    HD1  TYR 110           HD1      TYR 110   0.648 -10.008   6.107
  824    HD2  TYR 110           HD2      TYR 110   3.572 -12.410   4.149
  825    HE1  TYR 110           HE1      TYR 110  -1.110 -11.563   5.390
  826    HE2  TYR 110           HE2      TYR 110   1.813 -13.966   3.428
  827    HH   TYR 110           HH       TYR 110  -0.361 -14.602   3.838
  828    H    GLY 111           H        GLY 111   2.319 -11.784   8.556
  829    HA2  GLY 111           HA2      GLY 111   4.340 -13.711   9.145
  830    HA3  GLY 111           HA3      GLY 111   2.635 -13.843   9.541
  831    H    ALA 112           H        ALA 112   4.583 -15.809   8.470
  832    HA   ALA 112           HA       ALA 112   3.488 -16.389   5.826
  833    HB1  ALA 112           HB1      ALA 112   5.972 -16.514   6.355
  834    HB2  ALA 112           HB2      ALA 112   5.267 -17.903   5.526
  835    HB3  ALA 112           HB3      ALA 112   5.597 -17.983   7.258
  836    H    VAL 113           H        VAL 113   2.674 -18.506   5.319
  837    HA   VAL 113           HA       VAL 113   1.487 -20.424   5.627
  838    HB   VAL 113           HB       VAL 113   2.187 -20.148   8.559
  839   HG11  VAL 113          HG11      VAL 113   0.850 -21.868   9.005
  840   HG12  VAL 113          HG12      VAL 113   1.615 -22.833   7.742
  841   HG13  VAL 113          HG13      VAL 113   0.246 -21.793   7.349
  842   HG21  VAL 113          HG21      VAL 113   3.363 -22.052   6.544
  843   HG22  VAL 113          HG22      VAL 113   3.927 -21.713   8.181
  844   HG23  VAL 113          HG23      VAL 113   4.081 -20.486   6.924
  845    H    LEU 114           H        LEU 114  -0.668 -20.819   5.788
  846    HA   LEU 114           HA       LEU 114  -2.886 -20.447   6.082
  847    HB2  LEU 114           HB2      LEU 114  -1.894 -19.095   8.587
  848    HB3  LEU 114           HB3      LEU 114  -3.597 -19.268   8.207
  849    HG   LEU 114           HG       LEU 114  -1.695 -21.595   8.509
  850   HD11  LEU 114          HD11      LEU 114  -3.673 -20.479  10.492
  851   HD12  LEU 114          HD12      LEU 114  -1.916 -20.383  10.617
  852   HD13  LEU 114          HD13      LEU 114  -2.720 -21.950  10.689
  853   HD21  LEU 114          HD21      LEU 114  -4.658 -21.342   8.098
  854   HD22  LEU 114          HD22      LEU 114  -3.949 -22.774   8.843
  855   HD23  LEU 114          HD23      LEU 114  -3.493 -22.318   7.203
  856    H    SER 115           H        SER 115  -1.504 -18.748   4.372
  857    HA   SER 115           HA       SER 115  -2.182 -16.014   4.796
  858    HB2  SER 115           HB2      SER 115  -1.385 -17.497   2.279
  859    HB3  SER 115           HB3      SER 115  -1.525 -15.742   2.409
  860    HG   SER 115           HG       SER 115   0.022 -16.848   4.375
  861    HA   PRO 116           HA       PRO 116  -6.433 -16.295   3.526
  862    HB2  PRO 116           HB2      PRO 116  -7.002 -13.665   3.468
  863    HB3  PRO 116           HB3      PRO 116  -6.757 -14.540   4.986
  864    HG2  PRO 116           HG2      PRO 116  -4.850 -12.790   3.477
  865    HG3  PRO 116           HG3      PRO 116  -5.169 -12.852   5.221
  866    HD2  PRO 116           HD2      PRO 116  -3.031 -14.070   4.049
  867    HD3  PRO 116           HD3      PRO 116  -3.801 -14.672   5.530
  868    H    SER 117           H        SER 117  -5.073 -16.960   1.384
  869    HA   SER 117           HA       SER 117  -5.306 -15.000  -0.730
  870    HB2  SER 117           HB2      SER 117  -4.397 -16.749  -2.175
  871    HB3  SER 117           HB3      SER 117  -3.448 -16.639  -0.692
  872    HG   SER 117           HG       SER 117  -3.988 -18.814  -1.308
  873    H    GLU 118           H        GLU 118  -7.377 -17.146   0.777
  874    HA   GLU 118           HA       GLU 118  -9.243 -17.060  -1.494
  875    HB2  GLU 118           HB2      GLU 118  -8.884 -19.364   0.439
  876    HB3  GLU 118           HB3      GLU 118 -10.108 -19.269  -0.817
  877    HG2  GLU 118           HG2      GLU 118  -7.148 -19.244  -1.351
  878    HG3  GLU 118           HG3      GLU 118  -8.147 -20.695  -1.378
  879    H    LYS 119           H        LYS 119 -11.497 -17.066  -0.893
  880    HA   LYS 119           HA       LYS 119 -12.081 -15.316   1.247
  881    HB2  LYS 119           HB2      LYS 119 -13.865 -16.997  -0.515
  882    HB3  LYS 119           HB3      LYS 119 -14.482 -15.860   0.675
  883    HG2  LYS 119           HG2      LYS 119 -13.247 -14.048  -0.488
  884    HG3  LYS 119           HG3      LYS 119 -12.790 -15.214  -1.730
  885    HD2  LYS 119           HD2      LYS 119 -15.645 -14.607  -0.979
  886    HD3  LYS 119           HD3      LYS 119 -14.783 -13.790  -2.285
  887    HE2  LYS 119           HE2      LYS 119 -14.402 -15.980  -3.360
  888    HE3  LYS 119           HE3      LYS 119 -15.339 -16.750  -2.079
  889    HZ1  LYS 119           HZ1      LYS 119 -16.558 -14.559  -3.608
  890    HZ2  LYS 119           HZ2      LYS 119 -17.292 -15.887  -2.863
  891    HZ3  LYS 119           HZ3      LYS 119 -16.457 -16.091  -4.319
  892    H    SER 120           H        SER 120 -11.818 -18.727   1.090
  893    HA   SER 120           HA       SER 120 -13.536 -19.525   3.151
  894    HB2  SER 120           HB2      SER 120 -10.934 -20.741   2.200
  895    HB3  SER 120           HB3      SER 120 -12.061 -21.537   3.299
  896    HG   SER 120           HG       SER 120 -13.395 -21.904   1.686
  897    H    TYR 121           H        TYR 121 -10.226 -18.309   3.224
  898    HA   TYR 121           HA       TYR 121  -9.783 -18.869   5.989
  899    HB2  TYR 121           HB2      TYR 121  -8.376 -17.057   4.026
  900    HB3  TYR 121           HB3      TYR 121  -7.853 -17.248   5.695
  901    HD1  TYR 121           HD1      TYR 121  -8.014 -18.801   2.395
  902    HD2  TYR 121           HD2      TYR 121  -6.875 -19.362   6.456
  903    HE1  TYR 121           HE1      TYR 121  -6.685 -20.765   1.744
  904    HE2  TYR 121           HE2      TYR 121  -5.544 -21.327   5.816
  905    HH   TYR 121           HH       TYR 121  -5.847 -23.046   3.395
  906    H    GLN 122           H        GLN 122  -9.970 -17.549   7.759
  907    HA   GLN 122           HA       GLN 122 -10.840 -14.804   7.441
  908    HB2  GLN 122           HB2      GLN 122 -12.834 -15.104   8.867
  909    HB3  GLN 122           HB3      GLN 122 -12.962 -15.987   7.354
  910    HG2  GLN 122           HG2      GLN 122 -12.340 -18.051   8.524
  911    HG3  GLN 122           HG3      GLN 122 -12.254 -17.154  10.038
  912   HE21  GLN 122          HE21      GLN 122 -14.154 -19.115   8.232
  913   HE22  GLN 122          HE22      GLN 122 -15.703 -18.688   8.864
  914    H    GLU 123           H        GLU 123 -10.891 -13.636   9.492
  915    HA   GLU 123           HA       GLU 123  -9.921 -12.941  11.416
  916    HB2  GLU 123           HB2      GLU 123  -9.973 -15.883  12.117
  917    HB3  GLU 123           HB3      GLU 123  -9.695 -14.572  13.254
  918    HG2  GLU 123           HG2      GLU 123 -12.212 -14.918  11.637
  919    HG3  GLU 123           HG3      GLU 123 -12.000 -15.479  13.294
  920    H    GLY 124           H        GLY 124  -8.117 -15.671  12.293
  921    HA2  GLY 124           HA2      GLY 124  -5.863 -15.633  10.730
  922    HA3  GLY 124           HA3      GLY 124  -5.651 -14.290  11.845
  Start of MODEL   17
    1    H1   SER   1           HT1      SER   1  11.506 -13.877  -7.877
    2    H2   SER   1           HT2      SER   1  12.870 -13.205  -8.624
    3    H3   SER   1           HT3      SER   1  12.115 -12.388  -7.345
    4    HA   SER   1           HA       SER   1  12.763 -14.031  -5.780
    5    HB2  SER   1           HB2      SER   1  14.489 -15.608  -7.514
    6    HB3  SER   1           HB3      SER   1  13.265 -16.146  -6.364
    7    HG   SER   1           HG       SER   1  12.299 -14.995  -8.682
    8    H    GLU   2           H        GLU   2  13.836 -11.659  -7.396
    9    HA   GLU   2           HA       GLU   2  16.640 -11.913  -6.521
   10    HB2  GLU   2           HB2      GLU   2  15.499 -10.333  -8.830
   11    HB3  GLU   2           HB3      GLU   2  17.147 -10.155  -8.249
   12    HG2  GLU   2           HG2      GLU   2  17.620 -12.470  -8.800
   13    HG3  GLU   2           HG3      GLU   2  15.952 -12.704  -9.317
   14    H    PHE   3           H        PHE   3  17.409 -10.427  -5.130
   15    HA   PHE   3           HA       PHE   3  15.648  -8.756  -3.702
   16    HB2  PHE   3           HB2      PHE   3  17.762  -9.747  -2.805
   17    HB3  PHE   3           HB3      PHE   3  18.669  -8.599  -3.780
   18    HD1  PHE   3           HD1      PHE   3  16.244  -8.886  -1.006
   19    HD2  PHE   3           HD2      PHE   3  19.064  -6.409  -3.014
   20    HE1  PHE   3           HE1      PHE   3  16.113  -7.255   0.829
   21    HE2  PHE   3           HE2      PHE   3  18.935  -4.774  -1.181
   22    HZ   PHE   3           HZ       PHE   3  17.460  -5.196   0.744
   23    H    GLY   4           H        GLY   4  18.117  -8.009  -6.150
   24    HA2  GLY   4           HA2      GLY   4  17.910  -6.310  -7.778
   25    HA3  GLY   4           HA3      GLY   4  16.666  -5.555  -6.796
   26    H    SER   5           H        SER   5  18.632  -4.013  -7.922
   27    HA   SER   5           HA       SER   5  20.119  -3.156  -5.537
   28    HB2  SER   5           HB2      SER   5  21.222  -3.289  -8.354
   29    HB3  SER   5           HB3      SER   5  22.049  -2.562  -6.974
   30    HG   SER   5           HG       SER   5  21.200  -5.086  -6.434
   31    H    MET   6           H        MET   6  19.041  -1.344  -5.009
   32    HA   MET   6           HA       MET   6  18.889   0.773  -7.040
   33    HB2  MET   6           HB2      MET   6  16.685   0.043  -5.101
   34    HB3  MET   6           HB3      MET   6  16.692   1.478  -6.115
   35    HG2  MET   6           HG2      MET   6  16.713  -1.356  -7.127
   36    HG3  MET   6           HG3      MET   6  15.288  -0.324  -7.008
   37    HE1  MET   6           HE1      MET   6  16.257  -0.767 -10.854
   38    HE2  MET   6           HE2      MET   6  14.815  -0.643  -9.843
   39    HE3  MET   6           HE3      MET   6  16.053  -1.845  -9.473
   40    H    ALA   7           H        ALA   7  18.940   2.922  -6.194
   41    HA   ALA   7           HA       ALA   7  19.889   3.087  -3.410
   42    HB1  ALA   7           HB1      ALA   7  20.875   4.935  -5.556
   43    HB2  ALA   7           HB2      ALA   7  21.641   3.372  -5.274
   44    HB3  ALA   7           HB3      ALA   7  21.591   4.574  -3.986
   45    H    GLY   8           H        GLY   8  19.019   4.671  -2.160
   46    HA2  GLY   8           HA2      GLY   8  17.911   7.081  -3.047
   47    HA3  GLY   8           HA3      GLY   8  16.610   5.903  -2.950
   48    H    ASN   9           H        ASN   9  16.119   7.854  -1.354
   49    HA   ASN   9           HA       ASN   9  16.879   6.872   1.309
   50    HB2  ASN   9           HB2      ASN   9  18.174   8.948   0.692
   51    HB3  ASN   9           HB3      ASN   9  16.637   9.807   0.634
   52   HD21  ASN   9          HD21      ASN   9  17.032  11.172   2.314
   53   HD22  ASN   9          HD22      ASN   9  17.191  10.648   3.953
   54    H    CYS  10           H        CYS  10  15.003   5.999   1.957
   55    HA   CYS  10           HA       CYS  10  12.640   7.748   1.997
   56    HB2  CYS  10           HB2      CYS  10  12.657   4.792   1.343
   57    HB3  CYS  10           HB3      CYS  10  11.209   5.759   1.590
   58    HG   CYS  10           HG       CYS  10  12.764   7.415  -0.634
   59    H    GLY  11           H        GLY  11  11.097   7.219   3.727
   60    HA2  GLY  11           HA2      GLY  11  12.420   5.814   5.962
   61    HA3  GLY  11           HA3      GLY  11  11.542   7.318   6.189
   62    H    ALA  12           H        ALA  12  11.195   4.548   7.293
   63    HA   ALA  12           HA       ALA  12   8.753   3.518   6.226
   64    HB1  ALA  12           HB1      ALA  12  10.324   2.057   7.367
   65    HB2  ALA  12           HB2      ALA  12   8.767   2.050   8.197
   66    HB3  ALA  12           HB3      ALA  12  10.114   2.970   8.863
   67    H    ARG  13           H        ARG  13   6.669   3.593   7.136
   68    HA   ARG  13           HA       ARG  13   5.984   6.091   8.312
   69    HB2  ARG  13           HB2      ARG  13   3.656   5.060   8.436
   70    HB3  ARG  13           HB3      ARG  13   4.373   5.232   6.841
   71    HG2  ARG  13           HG2      ARG  13   3.668   3.116   6.588
   72    HG3  ARG  13           HG3      ARG  13   5.156   2.721   7.447
   73    HD2  ARG  13           HD2      ARG  13   3.269   3.294   9.430
   74    HD3  ARG  13           HD3      ARG  13   2.426   2.304   8.238
   75    HE   ARG  13           HE       ARG  13   4.688   0.928   8.561
   76   HH11  ARG  13          HH11      ARG  13   5.143  -0.629  10.157
   77   HH12  ARG  13          HH12      ARG  13   4.344  -0.537  11.692
   78   HH21  ARG  13          HH21      ARG  13   2.508   2.330  10.886
   79   HH22  ARG  13          HH22      ARG  13   2.841   1.145  12.108
   80    H    GLY  14           H        GLY  14   6.685   2.963   9.669
   81    HA2  GLY  14           HA2      GLY  14   6.838   3.974  12.291
   82    HA3  GLY  14           HA3      GLY  14   5.286   3.177  12.096
   83    H    ALA  15           H        ALA  15   6.686   2.077  13.976
   84    HA   ALA  15           HA       ALA  15   8.302  -0.095  12.858
   85    HB1  ALA  15           HB1      ALA  15   9.179   1.243  14.764
   86    HB2  ALA  15           HB2      ALA  15   9.097  -0.490  15.081
   87    HB3  ALA  15           HB3      ALA  15   7.880   0.589  15.761
   88    H    LEU  16           H        LEU  16   5.341   0.452  14.700
   89    HA   LEU  16           HA       LEU  16   4.813  -2.439  14.699
   90    HB2  LEU  16           HB2      LEU  16   3.399  -0.222  16.190
   91    HB3  LEU  16           HB3      LEU  16   3.033  -1.930  16.319
   92    HG   LEU  16           HG       LEU  16   5.635  -0.637  17.150
   93   HD11  LEU  16          HD11      LEU  16   3.714  -0.045  18.581
   94   HD12  LEU  16          HD12      LEU  16   4.914  -1.030  19.416
   95   HD13  LEU  16          HD13      LEU  16   3.412  -1.761  18.848
   96   HD21  LEU  16          HD21      LEU  16   4.653  -3.473  17.170
   97   HD22  LEU  16          HD22      LEU  16   5.894  -2.917  18.292
   98   HD23  LEU  16          HD23      LEU  16   6.176  -2.833  16.556
   99    H    SER  17           H        SER  17   3.054  -3.303  13.627
  100    HA   SER  17           HA       SER  17   1.962  -1.665  11.524
  101    HB2  SER  17           HB2      SER  17   0.732  -3.923  11.059
  102    HB3  SER  17           HB3      SER  17   2.471  -3.797  10.779
  103    HG   SER  17           HG       SER  17   1.162  -5.432  12.445
  104    H    ALA  18           H        ALA  18   0.381  -0.299  12.003
  105    HA   ALA  18           HA       ALA  18  -1.714  -1.016  13.898
  106    HB1  ALA  18           HB1      ALA  18  -0.644   1.235  13.944
  107    HB2  ALA  18           HB2      ALA  18  -2.399   1.280  13.776
  108    HB3  ALA  18           HB3      ALA  18  -1.372   1.562  12.370
  109    H    HIS  19           H        HIS  19  -1.128  -1.303  10.640
  110    HA   HIS  19           HA       HIS  19  -3.946  -1.117   9.872
  111    HB2  HIS  19           HB2      HIS  19  -1.436  -1.200   8.197
  112    HB3  HIS  19           HB3      HIS  19  -3.060  -1.261   7.521
  113    HD2  HIS  19           HD2      HIS  19  -0.457   1.288   8.480
  114    HE1  HIS  19           HE1      HIS  19  -4.078   3.426   8.238
  115    H    THR  20           H        THR  20  -2.609  -3.394  11.367
  116    HA   THR  20           HA       THR  20  -2.474  -5.598   9.558
  117    HB   THR  20           HB       THR  20  -2.868  -5.682  12.556
  118    HG1  THR  20           HG1      THR  20  -0.928  -4.815  12.541
  119   HG21  THR  20          HG21      THR  20  -1.387  -7.730  10.959
  120   HG22  THR  20          HG22      THR  20  -3.150  -7.784  11.009
  121   HG23  THR  20          HG23      THR  20  -2.220  -7.900  12.504
  122    H    LEU  21           H        LEU  21  -4.109  -6.627   8.620
  123    HA   LEU  21           HA       LEU  21  -6.427  -7.514  10.009
  124    HB2  LEU  21           HB2      LEU  21  -6.652  -4.935   9.006
  125    HB3  LEU  21           HB3      LEU  21  -7.395  -5.924   7.764
  126    HG   LEU  21           HG       LEU  21  -8.315  -6.642  10.433
  127   HD11  LEU  21          HD11      LEU  21  -8.719  -3.820   9.463
  128   HD12  LEU  21          HD12      LEU  21  -7.984  -4.340  10.980
  129   HD13  LEU  21          HD13      LEU  21  -9.707  -4.594  10.701
  130   HD21  LEU  21          HD21      LEU  21 -10.509  -6.354   9.329
  131   HD22  LEU  21          HD22      LEU  21  -9.420  -7.409   8.431
  132   HD23  LEU  21          HD23      LEU  21  -9.679  -5.748   7.896
  133    H    LEU  22           H        LEU  22  -7.828  -8.855   8.544
  134    HA   LEU  22           HA       LEU  22  -6.228 -10.424   6.820
  135    HB2  LEU  22           HB2      LEU  22  -8.100 -11.366   8.041
  136    HB3  LEU  22           HB3      LEU  22  -9.224 -10.348   7.162
  137    HG   LEU  22           HG       LEU  22  -8.640 -11.538   5.070
  138   HD11  LEU  22          HD11      LEU  22  -6.587 -12.476   5.146
  139   HD12  LEU  22          HD12      LEU  22  -7.503 -13.874   5.709
  140   HD13  LEU  22          HD13      LEU  22  -6.690 -12.829   6.872
  141   HD21  LEU  22          HD21      LEU  22  -9.597 -13.234   7.369
  142   HD22  LEU  22          HD22      LEU  22  -9.744 -13.678   5.669
  143   HD23  LEU  22          HD23      LEU  22 -10.584 -12.255   6.285
  144    H    PHE  23           H        PHE  23  -8.923  -8.188   6.021
  145    HA   PHE  23           HA       PHE  23  -8.528  -8.534   3.198
  146    HB2  PHE  23           HB2      PHE  23 -10.192  -6.569   4.779
  147    HB3  PHE  23           HB3      PHE  23 -10.160  -6.616   3.018
  148    HD1  PHE  23           HD1      PHE  23 -11.398  -8.188   6.043
  149    HD2  PHE  23           HD2      PHE  23 -11.061  -8.562   1.817
  150    HE1  PHE  23           HE1      PHE  23 -13.143  -9.922   6.061
  151    HE2  PHE  23           HE2      PHE  23 -12.809 -10.294   1.826
  152    HZ   PHE  23           HZ       PHE  23 -13.851 -10.977   3.951
  153    H    ASP  24           H        ASP  24  -7.618  -6.170   5.588
  154    HA   ASP  24           HA       ASP  24  -5.980  -4.804   3.581
  155    HB2  ASP  24           HB2      ASP  24  -5.927  -2.914   5.384
  156    HB3  ASP  24           HB3      ASP  24  -7.289  -3.045   4.287
  157    H    LEU  25           H        LEU  25  -4.539  -6.636   4.000
  158    HA   LEU  25           HA       LEU  25  -3.287  -7.330   6.306
  159    HB2  LEU  25           HB2      LEU  25  -2.116  -7.029   3.552
  160    HB3  LEU  25           HB3      LEU  25  -1.263  -7.799   4.877
  161    HG   LEU  25           HG       LEU  25  -3.898  -8.735   3.744
  162   HD11  LEU  25          HD11      LEU  25  -1.839  -8.951   2.273
  163   HD12  LEU  25          HD12      LEU  25  -2.757 -10.420   2.599
  164   HD13  LEU  25          HD13      LEU  25  -1.252 -10.110   3.465
  165   HD21  LEU  25          HD21      LEU  25  -4.001  -9.616   5.828
  166   HD22  LEU  25          HD22      LEU  25  -2.255  -9.564   6.058
  167   HD23  LEU  25          HD23      LEU  25  -2.978 -10.841   5.079
  168    HA   PRO  26           HA       PRO  26  -0.850  -4.308   8.387
  169    HB2  PRO  26           HB2      PRO  26   1.694  -5.524   7.765
  170    HB3  PRO  26           HB3      PRO  26   0.808  -5.529   9.291
  171    HG2  PRO  26           HG2      PRO  26   0.925  -7.577   7.186
  172    HG3  PRO  26           HG3      PRO  26   0.483  -7.742   8.893
  173    HD2  PRO  26           HD2      PRO  26  -1.337  -7.944   6.927
  174    HD3  PRO  26           HD3      PRO  26  -1.735  -7.217   8.495
  175    HA   PRO  27           HA       PRO  27   0.746  -1.032   5.968
  176    HB2  PRO  27           HB2      PRO  27   3.226  -1.224   7.613
  177    HB3  PRO  27           HB3      PRO  27   2.247   0.192   7.206
  178    HG2  PRO  27           HG2      PRO  27   2.050  -0.939   9.590
  179    HG3  PRO  27           HG3      PRO  27   0.615  -0.331   8.753
  180    HD2  PRO  27           HD2      PRO  27   1.518  -3.137   9.159
  181    HD3  PRO  27           HD3      PRO  27  -0.125  -2.484   9.049
  182    H    ALA  28           H        ALA  28   2.457  -3.995   6.029
  183    HA   ALA  28           HA       ALA  28   4.775  -3.456   4.611
  184    HB1  ALA  28           HB1      ALA  28   3.026  -5.820   4.962
  185    HB2  ALA  28           HB2      ALA  28   4.751  -5.631   5.271
  186    HB3  ALA  28           HB3      ALA  28   4.169  -5.864   3.622
  187    H    LEU  29           H        LEU  29   1.445  -3.799   3.457
  188    HA   LEU  29           HA       LEU  29   2.411  -3.199   0.745
  189    HB2  LEU  29           HB2      LEU  29   0.633  -5.130   1.598
  190    HB3  LEU  29           HB3      LEU  29  -0.404  -3.865   0.957
  191    HG   LEU  29           HG       LEU  29   0.652  -3.972  -1.188
  192   HD11  LEU  29          HD11      LEU  29   2.839  -4.453  -1.194
  193   HD12  LEU  29          HD12      LEU  29   2.339  -6.144  -1.194
  194   HD13  LEU  29          HD13      LEU  29   2.738  -5.343   0.326
  195   HD21  LEU  29          HD21      LEU  29  -0.656  -6.207   0.041
  196   HD22  LEU  29          HD22      LEU  29   0.478  -6.770  -1.186
  197   HD23  LEU  29          HD23      LEU  29  -0.777  -5.610  -1.613
  198    H    LEU  30           H        LEU  30  -0.755  -2.575   2.279
  199    HA   LEU  30           HA       LEU  30  -1.220  -0.207   0.863
  200    HB2  LEU  30           HB2      LEU  30  -2.617  -1.774   2.765
  201    HB3  LEU  30           HB3      LEU  30  -2.618  -0.128   3.363
  202    HG   LEU  30           HG       LEU  30  -3.712  -1.116   0.733
  203   HD11  LEU  30          HD11      LEU  30  -5.816  -0.660   1.582
  204   HD12  LEU  30          HD12      LEU  30  -5.186   0.393   2.849
  205   HD13  LEU  30          HD13      LEU  30  -4.975  -1.353   2.970
  206   HD21  LEU  30          HD21      LEU  30  -2.711   1.495   1.433
  207   HD22  LEU  30          HD22      LEU  30  -4.443   1.551   1.105
  208   HD23  LEU  30          HD23      LEU  30  -3.335   0.909  -0.108
  209    H    GLY  31           H        GLY  31  -0.223  -0.507   4.294
  210    HA2  GLY  31           HA2      GLY  31  -0.206   2.240   4.826
  211    HA3  GLY  31           HA3      GLY  31   0.700   1.034   5.720
  212    H    GLU  32           H        GLU  32   2.613   0.199   3.986
  213    HA   GLU  32           HA       GLU  32   4.407   2.405   4.029
  214    HB2  GLU  32           HB2      GLU  32   5.020   0.008   4.416
  215    HB3  GLU  32           HB3      GLU  32   4.836  -0.257   2.686
  216    HG2  GLU  32           HG2      GLU  32   7.139   0.041   3.072
  217    HG3  GLU  32           HG3      GLU  32   6.567   1.537   2.337
  218    H    LEU  33           H        LEU  33   2.773   0.692   1.358
  219    HA   LEU  33           HA       LEU  33   4.173   2.114  -0.654
  220    HB2  LEU  33           HB2      LEU  33   1.542   0.629  -0.825
  221    HB3  LEU  33           HB3      LEU  33   2.408   1.307  -2.203
  222    HG   LEU  33           HG       LEU  33   3.478  -0.838  -0.369
  223   HD11  LEU  33          HD11      LEU  33   3.159  -2.347  -2.236
  224   HD12  LEU  33          HD12      LEU  33   2.471  -1.041  -3.203
  225   HD13  LEU  33          HD13      LEU  33   1.623  -1.619  -1.767
  226   HD21  LEU  33          HD21      LEU  33   5.190  -1.046  -2.201
  227   HD22  LEU  33          HD22      LEU  33   5.310   0.400  -1.203
  228   HD23  LEU  33          HD23      LEU  33   4.604   0.498  -2.814
  229    H    CYS  34           H        CYS  34   1.065   2.756   0.968
  230    HA   CYS  34           HA       CYS  34   0.423   4.915  -0.779
  231    HB2  CYS  34           HB2      CYS  34  -1.381   5.444   0.681
  232    HB3  CYS  34           HB3      CYS  34  -1.259   3.687   0.631
  233    HG   CYS  34           HG       CYS  34   0.302   3.754   3.120
  234    H    ALA  35           H        ALA  35   2.328   4.652   2.140
  235    HA   ALA  35           HA       ALA  35   2.414   7.521   2.530
  236    HB1  ALA  35           HB1      ALA  35   2.976   6.990   4.605
  237    HB2  ALA  35           HB2      ALA  35   4.405   6.120   4.046
  238    HB3  ALA  35           HB3      ALA  35   2.853   5.289   4.157
  239    H    VAL  36           H        VAL  36   4.870   5.026   1.802
  240    HA   VAL  36           HA       VAL  36   6.964   6.866   1.389
  241    HB   VAL  36           HB       VAL  36   6.666   3.967   0.599
  242   HG11  VAL  36          HG11      VAL  36   9.330   4.379   0.492
  243   HG12  VAL  36          HG12      VAL  36   8.761   5.924  -0.142
  244   HG13  VAL  36          HG13      VAL  36   8.286   4.418  -0.930
  245   HG21  VAL  36          HG21      VAL  36   7.964   3.517   2.480
  246   HG22  VAL  36          HG22      VAL  36   6.879   4.799   3.018
  247   HG23  VAL  36          HG23      VAL  36   8.548   5.177   2.596
  248    H    LEU  37           H        LEU  37   4.823   5.276  -0.997
  249    HA   LEU  37           HA       LEU  37   6.209   6.536  -3.174
  250    HB2  LEU  37           HB2      LEU  37   3.585   5.076  -3.165
  251    HB3  LEU  37           HB3      LEU  37   4.418   5.628  -4.604
  252    HG   LEU  37           HG       LEU  37   5.413   3.538  -2.665
  253   HD11  LEU  37          HD11      LEU  37   3.664   2.614  -3.947
  254   HD12  LEU  37          HD12      LEU  37   5.165   2.092  -4.713
  255   HD13  LEU  37          HD13      LEU  37   4.227   3.404  -5.421
  256   HD21  LEU  37          HD21      LEU  37   7.143   3.207  -4.473
  257   HD22  LEU  37          HD22      LEU  37   7.311   4.676  -3.514
  258   HD23  LEU  37          HD23      LEU  37   6.626   4.757  -5.136
  259    H    ASP  38           H        ASP  38   3.735   7.527  -1.046
  260    HA   ASP  38           HA       ASP  38   2.241   9.271  -2.648
  261    HB2  ASP  38           HB2      ASP  38   1.578   8.740  -0.354
  262    HB3  ASP  38           HB3      ASP  38   3.013   9.549   0.268
  263    H    SER  39           H        SER  39   5.307   9.698  -0.988
  264    HA   SER  39           HA       SER  39   5.536  12.440  -1.957
  265    HB2  SER  39           HB2      SER  39   7.594  12.505  -0.567
  266    HB3  SER  39           HB3      SER  39   6.166  12.046   0.363
  267    HG   SER  39           HG       SER  39   7.957  10.156  -0.762
  268    H    CYS  40           H        CYS  40   5.839   9.709  -3.486
  269    HA   CYS  40           HA       CYS  40   8.530   9.659  -4.399
  270    HB2  CYS  40           HB2      CYS  40   6.923   7.741  -4.537
  271    HB3  CYS  40           HB3      CYS  40   6.103   8.588  -5.851
  272    HG   CYS  40           HG       CYS  40   8.947   6.830  -5.871
  273    H    ASP  41           H        ASP  41   9.429  10.399  -6.303
  274    HA   ASP  41           HA       ASP  41   7.852  12.272  -7.903
  275    HB2  ASP  41           HB2      ASP  41   9.238  13.430  -6.053
  276    HB3  ASP  41           HB3      ASP  41  10.637  13.008  -7.035
  277    H    GLY  42           H        GLY  42   8.272   9.890  -8.889
  278    HA2  GLY  42           HA2      GLY  42   8.915   9.196 -11.046
  279    HA3  GLY  42           HA3      GLY  42  10.198  10.390 -11.024
  280    H    ALA  43           H        ALA  43  10.765   9.125  -8.168
  281    HA   ALA  43           HA       ALA  43  12.940   7.536  -9.002
  282    HB1  ALA  43           HB1      ALA  43  12.874   8.684  -6.832
  283    HB2  ALA  43           HB2      ALA  43  13.220   6.964  -6.650
  284    HB3  ALA  43           HB3      ALA  43  11.606   7.582  -6.293
  285    H    LEU  44           H        LEU  44   9.746   6.688  -7.785
  286    HA   LEU  44           HA       LEU  44  10.117   3.964  -8.836
  287    HB2  LEU  44           HB2      LEU  44   8.664   4.810  -6.316
  288    HB3  LEU  44           HB3      LEU  44   8.501   3.224  -7.043
  289    HG   LEU  44           HG       LEU  44  11.160   4.335  -6.123
  290   HD11  LEU  44          HD11      LEU  44   9.419   2.374  -4.653
  291   HD12  LEU  44          HD12      LEU  44   9.511   4.091  -4.261
  292   HD13  LEU  44          HD13      LEU  44  10.947   3.077  -4.123
  293   HD21  LEU  44          HD21      LEU  44  11.674   1.841  -6.118
  294   HD22  LEU  44          HD22      LEU  44  11.535   2.631  -7.689
  295   HD23  LEU  44          HD23      LEU  44  10.203   1.653  -7.072
  296    H    GLY  45           H        GLY  45   8.075   6.732  -8.367
  297    HA2  GLY  45           HA2      GLY  45   6.398   7.496  -9.778
  298    HA3  GLY  45           HA3      GLY  45   6.437   5.953 -10.618
  299    H    TRP  46           H        TRP  46   4.604   7.882  -8.627
  300    HA   TRP  46           HA       TRP  46   3.402   6.095  -6.864
  301    HB2  TRP  46           HB2      TRP  46   1.337   7.591  -7.099
  302    HB3  TRP  46           HB3      TRP  46   2.846   8.373  -6.586
  303    HD1  TRP  46           HD1      TRP  46   0.394   8.197  -9.521
  304    HE1  TRP  46           HE1      TRP  46   0.843  10.180 -11.098
  305    HE3  TRP  46           HE3      TRP  46   4.665   9.997  -7.365
  306    HZ2  TRP  46           HZ2      TRP  46   2.748  12.238 -11.386
  307    HZ3  TRP  46           HZ3      TRP  46   5.734  11.980  -8.351
  308    HH2  TRP  46           HH2      TRP  46   4.796  13.076 -10.322
  309    H    ARG  47           H        ARG  47   2.621   6.723 -10.268
  310    HA   ARG  47           HA       ARG  47   0.565   4.688 -10.271
  311    HB2  ARG  47           HB2      ARG  47   0.853   5.179 -12.889
  312    HB3  ARG  47           HB3      ARG  47  -0.129   6.179 -11.834
  313    HG2  ARG  47           HG2      ARG  47   1.160   7.612 -13.204
  314    HG3  ARG  47           HG3      ARG  47   1.846   7.702 -11.579
  315    HD2  ARG  47           HD2      ARG  47   3.820   7.287 -12.541
  316    HD3  ARG  47           HD3      ARG  47   3.244   5.639 -12.785
  317    HE   ARG  47           HE       ARG  47   2.393   7.363 -14.883
  318   HH11  ARG  47          HH11      ARG  47   3.351   7.148 -16.939
  319   HH12  ARG  47          HH12      ARG  47   4.858   6.309 -17.098
  320   HH21  ARG  47          HH21      ARG  47   5.139   5.589 -13.682
  321   HH22  ARG  47          HH22      ARG  47   5.879   5.420 -15.241
  322    H    GLY  48           H        GLY  48   3.829   4.454 -10.229
  323    HA2  GLY  48           HA2      GLY  48   4.490   2.818 -12.409
  324    HA3  GLY  48           HA3      GLY  48   5.321   2.825 -10.865
  325    H    LEU  49           H        LEU  49   3.362   1.872  -9.173
  326    HA   LEU  49           HA       LEU  49   3.458  -0.910  -9.774
  327    HB2  LEU  49           HB2      LEU  49   1.961   0.553  -7.596
  328    HB3  LEU  49           HB3      LEU  49   2.208  -1.181  -7.668
  329    HG   LEU  49           HG       LEU  49   4.376   0.908  -7.329
  330   HD11  LEU  49          HD11      LEU  49   3.282  -1.148  -5.415
  331   HD12  LEU  49          HD12      LEU  49   2.971   0.588  -5.354
  332   HD13  LEU  49          HD13      LEU  49   4.605  -0.027  -5.099
  333   HD21  LEU  49          HD21      LEU  49   4.554  -2.104  -7.422
  334   HD22  LEU  49          HD22      LEU  49   5.863  -1.017  -6.961
  335   HD23  LEU  49          HD23      LEU  49   5.219  -0.973  -8.601
  336    H    ALA  50           H        ALA  50   0.836   1.505  -9.695
  337    HA   ALA  50           HA       ALA  50  -1.274  -0.281 -10.277
  338    HB1  ALA  50           HB1      ALA  50  -2.583   1.682 -10.803
  339    HB2  ALA  50           HB2      ALA  50  -1.118   2.657 -10.903
  340    HB3  ALA  50           HB3      ALA  50  -1.612   1.965  -9.358
  341    H    GLU  51           H        GLU  51   0.773   1.653 -12.402
  342    HA   GLU  51           HA       GLU  51  -0.631   1.246 -14.787
  343    HB2  GLU  51           HB2      GLU  51   1.073   2.988 -14.528
  344    HB3  GLU  51           HB3      GLU  51   2.320   1.760 -14.361
  345    HG2  GLU  51           HG2      GLU  51   2.419   2.670 -16.569
  346    HG3  GLU  51           HG3      GLU  51   1.840   1.009 -16.669
  347    H    ARG  52           H        ARG  52   2.044  -0.568 -13.322
  348    HA   ARG  52           HA       ARG  52   2.401  -2.367 -15.460
  349    HB2  ARG  52           HB2      ARG  52   3.108  -2.577 -12.540
  350    HB3  ARG  52           HB3      ARG  52   3.524  -3.819 -13.713
  351    HG2  ARG  52           HG2      ARG  52   4.754  -2.082 -15.011
  352    HG3  ARG  52           HG3      ARG  52   4.451  -0.959 -13.688
  353    HD2  ARG  52           HD2      ARG  52   5.635  -2.427 -12.151
  354    HD3  ARG  52           HD3      ARG  52   5.944  -3.565 -13.465
  355    HE   ARG  52           HE       ARG  52   7.315  -1.087 -12.947
  356   HH11  ARG  52          HH11      ARG  52   9.101  -0.581 -14.264
  357   HH12  ARG  52          HH12      ARG  52   9.341  -1.439 -15.749
  358   HH21  ARG  52          HH21      ARG  52   6.502  -3.452 -15.377
  359   HH22  ARG  52          HH22      ARG  52   7.860  -3.076 -16.384
  360    H    LEU  53           H        LEU  53   0.329  -2.562 -12.566
  361    HA   LEU  53           HA       LEU  53  -0.402  -5.273 -13.009
  362    HB2  LEU  53           HB2      LEU  53  -0.693  -4.212 -10.829
  363    HB3  LEU  53           HB3      LEU  53  -1.897  -3.122 -11.502
  364    HG   LEU  53           HG       LEU  53  -3.364  -5.059 -11.974
  365   HD11  LEU  53          HD11      LEU  53  -2.676  -7.179 -10.636
  366   HD12  LEU  53          HD12      LEU  53  -1.039  -6.552 -10.835
  367   HD13  LEU  53          HD13      LEU  53  -2.023  -6.916 -12.255
  368   HD21  LEU  53          HD21      LEU  53  -4.138  -4.290 -10.018
  369   HD22  LEU  53          HD22      LEU  53  -2.526  -4.183  -9.309
  370   HD23  LEU  53          HD23      LEU  53  -3.379  -5.728  -9.338
  371    H    SER  54           H        SER  54  -1.993  -2.215 -13.846
  372    HA   SER  54           HA       SER  54  -2.912  -2.487 -16.288
  373    HB2  SER  54           HB2      SER  54  -4.028  -4.721 -15.050
  374    HB3  SER  54           HB3      SER  54  -5.364  -3.569 -15.139
  375    HG   SER  54           HG       SER  54  -4.001  -4.881 -17.166
  376    H    SER  55           H        SER  55  -3.005  -0.251 -16.024
  377    HA   SER  55           HA       SER  55  -4.894   0.901 -14.153
  378    HB2  SER  55           HB2      SER  55  -4.059   3.049 -14.916
  379    HB3  SER  55           HB3      SER  55  -2.693   1.972 -14.628
  380    HG   SER  55           HG       SER  55  -2.231   2.741 -16.584
  381    H    SER  56           H        SER  56  -4.990  -0.294 -17.282
  382    HA   SER  56           HA       SER  56  -6.522  -0.350 -18.947
  383    HB2  SER  56           HB2      SER  56  -8.359   0.815 -16.845
  384    HB3  SER  56           HB3      SER  56  -8.878   0.108 -18.375
  385    HG   SER  56           HG       SER  56  -7.652  -1.172 -16.169
  386    H    TRP  57           H        TRP  57  -4.995   2.228 -18.224
  387    HA   TRP  57           HA       TRP  57  -4.738   4.346 -18.988
  388    HB2  TRP  57           HB2      TRP  57  -6.360   3.312 -21.320
  389    HB3  TRP  57           HB3      TRP  57  -5.356   4.758 -21.328
  390    HD1  TRP  57           HD1      TRP  57  -2.663   4.369 -21.223
  391    HE1  TRP  57           HE1      TRP  57  -1.227   2.379 -21.992
  392    HE3  TRP  57           HE3      TRP  57  -6.320   0.811 -21.572
  393    HZ2  TRP  57           HZ2      TRP  57  -1.594  -0.339 -22.665
  394    HZ3  TRP  57           HZ3      TRP  57  -5.694  -1.459 -22.291
  395    HH2  TRP  57           HH2      TRP  57  -3.379  -2.019 -22.825
  396    H    LEU  58           H        LEU  58  -7.180   3.742 -17.380
  397    HA   LEU  58           HA       LEU  58  -8.698   6.157 -18.119
  398    HB2  LEU  58           HB2      LEU  58  -9.993   4.133 -18.657
  399    HB3  LEU  58           HB3      LEU  58  -9.827   3.586 -17.000
  400    HG   LEU  58           HG       LEU  58 -11.132   5.550 -16.242
  401   HD11  LEU  58          HD11      LEU  58 -10.918   7.249 -17.759
  402   HD12  LEU  58          HD12      LEU  58 -12.490   6.602 -18.229
  403   HD13  LEU  58          HD13      LEU  58 -11.049   6.173 -19.151
  404   HD21  LEU  58          HD21      LEU  58 -12.406   3.748 -18.291
  405   HD22  LEU  58          HD22      LEU  58 -13.311   4.794 -17.197
  406   HD23  LEU  58          HD23      LEU  58 -12.309   3.496 -16.549
  407    H    ASP  59           H        ASP  59  -7.758   3.923 -15.558
  408    HA   ASP  59           HA       ASP  59  -8.666   5.475 -13.381
  409    HB2  ASP  59           HB2      ASP  59  -6.614   3.275 -13.585
  410    HB3  ASP  59           HB3      ASP  59  -7.010   4.056 -12.058
  411    H    VAL  60           H        VAL  60  -5.922   5.786 -15.412
  412    HA   VAL  60           HA       VAL  60  -4.055   6.955 -13.703
  413    HB   VAL  60           HB       VAL  60  -3.137   8.067 -15.742
  414   HG11  VAL  60          HG11      VAL  60  -3.714   5.125 -15.678
  415   HG12  VAL  60          HG12      VAL  60  -2.224   5.972 -15.258
  416   HG13  VAL  60          HG13      VAL  60  -2.718   5.840 -16.947
  417   HG21  VAL  60          HG21      VAL  60  -5.270   8.400 -16.927
  418   HG22  VAL  60          HG22      VAL  60  -5.403   6.654 -17.151
  419   HG23  VAL  60          HG23      VAL  60  -4.086   7.543 -17.916
  420    H    ASP  61           H        ASP  61  -6.886   8.366 -15.223
  421    HA   ASP  61           HA       ASP  61  -6.215  11.084 -14.855
  422    HB2  ASP  61           HB2      ASP  61  -8.865   9.664 -15.075
  423    HB3  ASP  61           HB3      ASP  61  -8.751  11.411 -14.895
  424    H    HIS  62           H        HIS  62  -7.842   8.736 -12.797
  425    HA   HIS  62           HA       HIS  62  -8.355  10.582 -10.681
  426    HB2  HIS  62           HB2      HIS  62  -9.526   8.293 -11.300
  427    HB3  HIS  62           HB3      HIS  62  -8.305   7.633 -10.216
  428    HD2  HIS  62           HD2      HIS  62  -9.134   7.554  -7.675
  429    HE1  HIS  62           HE1      HIS  62 -12.035  10.606  -7.827
  430    H    ILE  63           H        ILE  63  -5.704   8.558 -11.611
  431    HA   ILE  63           HA       ILE  63  -4.408   8.229  -9.149
  432    HB   ILE  63           HB       ILE  63  -3.290   8.403 -11.947
  433   HG12  ILE  63          HG12      ILE  63  -3.512   6.062 -10.046
  434   HG13  ILE  63          HG13      ILE  63  -4.709   6.440 -11.287
  435   HG21  ILE  63          HG21      ILE  63  -1.487   7.152 -10.101
  436   HG22  ILE  63          HG22      ILE  63  -1.830   8.805  -9.591
  437   HG23  ILE  63          HG23      ILE  63  -1.200   8.494 -11.208
  438   HD11  ILE  63          HD11      ILE  63  -2.236   5.003 -11.506
  439   HD12  ILE  63          HD12      ILE  63  -2.260   6.371 -12.619
  440   HD13  ILE  63          HD13      ILE  63  -3.549   5.167 -12.672
  441    H    GLU  64           H        GLU  64  -4.221  10.847 -11.522
  442    HA   GLU  64           HA       GLU  64  -2.301  12.388 -10.120
  443    HB2  GLU  64           HB2      GLU  64  -4.357  13.127 -12.204
  444    HB3  GLU  64           HB3      GLU  64  -3.190  14.272 -11.559
  445    HG2  GLU  64           HG2      GLU  64  -1.360  12.989 -12.430
  446    HG3  GLU  64           HG3      GLU  64  -2.450  11.697 -12.930
  447    H    LYS  65           H        LYS  65  -5.799  12.207 -10.012
  448    HA   LYS  65           HA       LYS  65  -6.340  14.567  -8.602
  449    HB2  LYS  65           HB2      LYS  65  -7.837  11.967  -8.841
  450    HB3  LYS  65           HB3      LYS  65  -8.490  13.374  -8.014
  451    HG2  LYS  65           HG2      LYS  65  -8.354  14.669 -10.070
  452    HG3  LYS  65           HG3      LYS  65  -7.647  13.285 -10.907
  453    HD2  LYS  65           HD2      LYS  65  -9.686  12.000 -10.512
  454    HD3  LYS  65           HD3      LYS  65 -10.389  13.361  -9.650
  455    HE2  LYS  65           HE2      LYS  65 -10.263  14.715 -11.688
  456    HE3  LYS  65           HE3      LYS  65  -9.552  13.349 -12.546
  457    HZ1  LYS  65           HZ1      LYS  65 -11.715  13.068 -13.114
  458    HZ2  LYS  65           HZ2      LYS  65 -12.314  13.779 -11.701
  459    HZ3  LYS  65           HZ3      LYS  65 -11.735  12.190 -11.668
  460    H    GLU  66           H        GLU  66  -5.936  11.228  -7.246
  461    HA   GLU  66           HA       GLU  66  -6.188  12.407  -4.592
  462    HB2  GLU  66           HB2      GLU  66  -5.628   9.481  -4.944
  463    HB3  GLU  66           HB3      GLU  66  -6.485  10.316  -3.665
  464    HG2  GLU  66           HG2      GLU  66  -8.275  10.859  -5.361
  465    HG3  GLU  66           HG3      GLU  66  -7.472   9.709  -6.431
  466    H    VAL  67           H        VAL  67  -3.601  12.001  -6.640
  467    HA   VAL  67           HA       VAL  67  -1.630  10.910  -4.996
  468    HB   VAL  67           HB       VAL  67  -1.399  11.529  -7.454
  469   HG11  VAL  67          HG11      VAL  67  -1.989  13.812  -7.521
  470   HG12  VAL  67          HG12      VAL  67  -0.254  13.746  -7.835
  471   HG13  VAL  67          HG13      VAL  67  -0.842  14.223  -6.240
  472   HG21  VAL  67          HG21      VAL  67   0.517  10.614  -6.620
  473   HG22  VAL  67          HG22      VAL  67   0.687  11.836  -5.358
  474   HG23  VAL  67          HG23      VAL  67   1.107  12.225  -7.027
  475    H    ASP  68           H        ASP  68  -2.987  14.148  -5.008
  476    HA   ASP  68           HA       ASP  68  -1.092  15.075  -3.000
  477    HB2  ASP  68           HB2      ASP  68  -3.399  16.424  -4.412
  478    HB3  ASP  68           HB3      ASP  68  -2.504  17.190  -3.102
  479    H    GLN  69           H        GLN  69  -3.800  13.228  -2.974
  480    HA   GLN  69           HA       GLN  69  -4.789  14.267  -0.407
  481    HB2  GLN  69           HB2      GLN  69  -6.132  12.401  -2.369
  482    HB3  GLN  69           HB3      GLN  69  -6.828  12.957  -0.855
  483    HG2  GLN  69           HG2      GLN  69  -6.089  14.701  -3.195
  484    HG3  GLN  69           HG3      GLN  69  -7.718  14.184  -2.764
  485   HE21  GLN  69          HE21      GLN  69  -5.740  16.730  -2.669
  486   HE22  GLN  69          HE22      GLN  69  -6.326  17.536  -1.259
  487    H    GLY  70           H        GLY  70  -2.407  12.439  -0.921
  488    HA2  GLY  70           HA2      GLY  70  -1.605  10.965   0.805
  489    HA3  GLY  70           HA3      GLY  70  -3.246  10.387   1.021
  490    H    LYS  71           H        LYS  71  -2.151  10.731  -2.209
  491    HA   LYS  71           HA       LYS  71  -1.037   9.311  -3.668
  492    HB2  LYS  71           HB2      LYS  71   0.124   7.927  -2.163
  493    HB3  LYS  71           HB3      LYS  71  -1.364   7.297  -1.465
  494    HG2  LYS  71           HG2      LYS  71  -0.578   5.526  -2.720
  495    HG3  LYS  71           HG3      LYS  71  -1.775   6.267  -3.784
  496    HD2  LYS  71           HD2      LYS  71  -0.076   6.103  -5.306
  497    HD3  LYS  71           HD3      LYS  71   0.426   7.620  -4.551
  498    HE2  LYS  71           HE2      LYS  71   2.217   5.927  -4.813
  499    HE3  LYS  71           HE3      LYS  71   1.974   6.494  -3.168
  500    HZ1  LYS  71           HZ1      LYS  71   1.883   4.351  -2.633
  501    HZ2  LYS  71           HZ2      LYS  71   1.703   3.855  -4.246
  502    HZ3  LYS  71           HZ3      LYS  71   0.349   4.327  -3.351
  503    H    SER  72           H        SER  72  -1.792   8.113  -5.343
  504    HA   SER  72           HA       SER  72  -4.523   7.064  -5.207
  505    HB2  SER  72           HB2      SER  72  -4.316   9.464  -6.160
  506    HB3  SER  72           HB3      SER  72  -3.631   8.672  -7.569
  507    HG   SER  72           HG       SER  72  -5.859   8.862  -7.841
  508    H    GLY  73           H        GLY  73  -1.363   7.142  -6.748
  509    HA2  GLY  73           HA2      GLY  73  -1.745   5.397  -8.857
  510    HA3  GLY  73           HA3      GLY  73  -0.249   5.520  -7.935
  511    H    THR  74           H        THR  74  -0.373   4.325  -5.739
  512    HA   THR  74           HA       THR  74  -1.255   1.640  -6.348
  513    HB   THR  74           HB       THR  74   0.159   2.496  -3.826
  514    HG1  THR  74           HG1      THR  74   1.070   2.672  -6.338
  515   HG21  THR  74          HG21      THR  74   0.664  -0.080  -5.204
  516   HG22  THR  74          HG22      THR  74  -0.899   0.109  -4.412
  517   HG23  THR  74          HG23      THR  74   0.588   0.286  -3.482
  518    H    ARG  75           H        ARG  75  -2.052   4.261  -4.146
  519    HA   ARG  75           HA       ARG  75  -3.579   2.817  -2.285
  520    HB2  ARG  75           HB2      ARG  75  -2.800   5.183  -1.986
  521    HB3  ARG  75           HB3      ARG  75  -4.034   5.678  -3.133
  522    HG2  ARG  75           HG2      ARG  75  -5.770   4.827  -1.674
  523    HG3  ARG  75           HG3      ARG  75  -4.558   4.283  -0.518
  524    HD2  ARG  75           HD2      ARG  75  -3.829   6.602  -0.212
  525    HD3  ARG  75           HD3      ARG  75  -5.057   7.136  -1.358
  526    HE   ARG  75           HE       ARG  75  -6.295   5.659   0.683
  527   HH11  ARG  75          HH11      ARG  75  -7.431   6.726   2.352
  528   HH12  ARG  75          HH12      ARG  75  -7.099   8.394   2.678
  529   HH21  ARG  75          HH21      ARG  75  -4.669   8.688   0.172
  530   HH22  ARG  75          HH22      ARG  75  -5.527   9.519   1.431
  531    H    GLU  76           H        GLU  76  -4.612   4.559  -5.226
  532    HA   GLU  76           HA       GLU  76  -7.359   3.987  -4.945
  533    HB2  GLU  76           HB2      GLU  76  -6.539   5.740  -6.438
  534    HB3  GLU  76           HB3      GLU  76  -5.751   4.538  -7.457
  535    HG2  GLU  76           HG2      GLU  76  -8.023   3.567  -7.889
  536    HG3  GLU  76           HG3      GLU  76  -8.698   4.945  -7.022
  537    H    LEU  77           H        LEU  77  -4.739   2.285  -6.582
  538    HA   LEU  77           HA       LEU  77  -6.263   0.317  -7.873
  539    HB2  LEU  77           HB2      LEU  77  -3.904   0.760  -8.367
  540    HB3  LEU  77           HB3      LEU  77  -3.451   0.180  -6.777
  541    HG   LEU  77           HG       LEU  77  -4.281  -2.079  -7.405
  542   HD11  LEU  77          HD11      LEU  77  -4.279  -2.022 -10.165
  543   HD12  LEU  77          HD12      LEU  77  -5.228  -0.605  -9.717
  544   HD13  LEU  77          HD13      LEU  77  -5.690  -2.199  -9.123
  545   HD21  LEU  77          HD21      LEU  77  -2.429  -1.911  -9.519
  546   HD22  LEU  77          HD22      LEU  77  -2.138  -2.407  -7.852
  547   HD23  LEU  77          HD23      LEU  77  -1.945  -0.717  -8.316
  548    H    LEU  78           H        LEU  78  -4.685   0.295  -4.684
  549    HA   LEU  78           HA       LEU  78  -5.594  -2.311  -3.989
  550    HB2  LEU  78           HB2      LEU  78  -4.557  -0.046  -2.262
  551    HB3  LEU  78           HB3      LEU  78  -4.850  -1.680  -1.691
  552    HG   LEU  78           HG       LEU  78  -2.858  -0.913  -3.830
  553   HD11  LEU  78          HD11      LEU  78  -1.185  -1.566  -2.119
  554   HD12  LEU  78          HD12      LEU  78  -2.489  -1.659  -0.936
  555   HD13  LEU  78          HD13      LEU  78  -2.102  -0.119  -1.703
  556   HD21  LEU  78          HD21      LEU  78  -2.212  -3.414  -2.907
  557   HD22  LEU  78          HD22      LEU  78  -3.062  -3.062  -4.412
  558   HD23  LEU  78          HD23      LEU  78  -3.975  -3.466  -2.960
  559    H    TRP  79           H        TRP  79  -6.813   0.935  -3.419
  560    HA   TRP  79           HA       TRP  79  -8.929   0.146  -1.651
  561    HB2  TRP  79           HB2      TRP  79  -7.710   2.442  -1.901
  562    HB3  TRP  79           HB3      TRP  79  -8.905   2.739  -3.157
  563    HD1  TRP  79           HD1      TRP  79 -11.251   3.527  -2.395
  564    HE1  TRP  79           HE1      TRP  79 -12.366   3.941  -0.111
  565    HE3  TRP  79           HE3      TRP  79  -7.689   1.459   0.634
  566    HZ2  TRP  79           HZ2      TRP  79 -11.806   3.460   2.614
  567    HZ3  TRP  79           HZ3      TRP  79  -8.053   1.479   3.067
  568    HH2  TRP  79           HH2      TRP  79 -10.070   2.461   4.035
  569    H    SER  80           H        SER  80  -8.617  -0.223  -4.966
  570    HA   SER  80           HA       SER  80 -11.087   0.597  -5.982
  571    HB2  SER  80           HB2      SER  80  -9.264  -1.646  -6.857
  572    HB3  SER  80           HB3      SER  80 -10.685  -1.137  -7.768
  573    HG   SER  80           HG       SER  80  -8.725   0.743  -6.998
  574    H    TRP  81           H        TRP  81 -10.237  -2.498  -4.429
  575    HA   TRP  81           HA       TRP  81 -12.932  -3.486  -4.889
  576    HB2  TRP  81           HB2      TRP  81 -10.474  -4.661  -3.607
  577    HB3  TRP  81           HB3      TRP  81 -12.044  -5.449  -3.471
  578    HD1  TRP  81           HD1      TRP  81  -9.121  -5.068  -5.775
  579    HE1  TRP  81           HE1      TRP  81  -9.561  -6.351  -7.963
  580    HE3  TRP  81           HE3      TRP  81 -14.097  -6.066  -5.146
  581    HZ2  TRP  81           HZ2      TRP  81 -11.731  -7.618  -9.252
  582    HZ3  TRP  81           HZ3      TRP  81 -15.281  -7.319  -6.902
  583    HH2  TRP  81           HH2      TRP  81 -14.120  -8.076  -8.915
  584    H    ALA  82           H        ALA  82 -11.271  -3.987  -1.838
  585    HA   ALA  82           HA       ALA  82 -13.510  -2.652  -0.466
  586    HB1  ALA  82           HB1      ALA  82 -13.673  -4.632   0.578
  587    HB2  ALA  82           HB2      ALA  82 -12.225  -4.144   1.460
  588    HB3  ALA  82           HB3      ALA  82 -12.082  -5.154   0.021
  589    H    GLN  83           H        GLN  83 -10.432  -3.558   0.936
  590    HA   GLN  83           HA       GLN  83  -9.801  -0.708   1.334
  591    HB2  GLN  83           HB2      GLN  83  -8.903  -3.087   2.986
  592    HB3  GLN  83           HB3      GLN  83  -8.476  -1.407   3.291
  593    HG2  GLN  83           HG2      GLN  83 -10.185  -1.503   4.736
  594    HG3  GLN  83           HG3      GLN  83 -11.167  -1.233   3.297
  595   HE21  GLN  83          HE21      GLN  83 -12.025  -2.511   5.681
  596   HE22  GLN  83          HE22      GLN  83 -12.434  -4.141   5.285
  597    H    LYS  84           H        LYS  84  -8.256  -3.892   1.026
  598    HA   LYS  84           HA       LYS  84  -6.381  -2.721  -0.901
  599    HB2  LYS  84           HB2      LYS  84  -4.942  -2.909   0.928
  600    HB3  LYS  84           HB3      LYS  84  -5.749  -4.340   1.547
  601    HG2  LYS  84           HG2      LYS  84  -4.502  -5.753   0.273
  602    HG3  LYS  84           HG3      LYS  84  -4.364  -4.602  -1.053
  603    HD2  LYS  84           HD2      LYS  84  -2.199  -4.720  -0.209
  604    HD3  LYS  84           HD3      LYS  84  -2.848  -3.258   0.524
  605    HE2  LYS  84           HE2      LYS  84  -2.842  -5.944   1.913
  606    HE3  LYS  84           HE3      LYS  84  -1.544  -4.771   2.062
  607    HZ1  LYS  84           HZ1      LYS  84  -4.243  -4.671   3.133
  608    HZ2  LYS  84           HZ2      LYS  84  -3.557  -3.207   2.651
  609    HZ3  LYS  84           HZ3      LYS  84  -2.787  -4.158   3.829
  610    H    ASN  85           H        ASN  85  -7.837  -5.636   0.462
  611    HA   ASN  85           HA       ASN  85  -8.382  -7.674  -0.381
  612    HB2  ASN  85           HB2      ASN  85  -9.947  -5.997  -1.575
  613    HB3  ASN  85           HB3      ASN  85  -8.956  -6.317  -2.998
  614   HD21  ASN  85          HD21      ASN  85 -10.355  -7.453  -4.226
  615   HD22  ASN  85          HD22      ASN  85 -11.069  -8.954  -3.758
  616    H    LYS  86           H        LYS  86  -5.649  -7.070  -0.575
  617    HA   LYS  86           HA       LYS  86  -4.898  -8.776  -2.828
  618    HB2  LYS  86           HB2      LYS  86  -4.276  -5.974  -2.555
  619    HB3  LYS  86           HB3      LYS  86  -2.797  -6.918  -2.479
  620    HG2  LYS  86           HG2      LYS  86  -3.043  -6.387  -4.724
  621    HG3  LYS  86           HG3      LYS  86  -3.618  -8.051  -4.614
  622    HD2  LYS  86           HD2      LYS  86  -5.941  -6.843  -4.239
  623    HD3  LYS  86           HD3      LYS  86  -5.133  -5.534  -5.104
  624    HE2  LYS  86           HE2      LYS  86  -5.538  -8.363  -6.064
  625    HE3  LYS  86           HE3      LYS  86  -6.335  -6.915  -6.675
  626    HZ1  LYS  86           HZ1      LYS  86  -4.095  -6.098  -7.326
  627    HZ2  LYS  86           HZ2      LYS  86  -4.587  -7.484  -8.162
  628    HZ3  LYS  86           HZ3      LYS  86  -3.457  -7.611  -6.909
  629    H    THR  87           H        THR  87  -2.525  -9.462  -2.537
  630    HA   THR  87           HA       THR  87  -2.029  -9.835   0.337
  631    HB   THR  87           HB       THR  87  -0.987 -11.982  -0.159
  632    HG1  THR  87           HG1      THR  87  -0.779 -12.735  -2.203
  633   HG21  THR  87          HG21      THR  87  -3.732 -11.410  -0.341
  634   HG22  THR  87          HG22      THR  87  -2.981 -12.952   0.075
  635   HG23  THR  87          HG23      THR  87  -3.397 -12.596  -1.602
  636    H    ILE  88           H        ILE  88   0.173  -9.993   0.974
  637    HA   ILE  88           HA       ILE  88   1.813  -7.976  -0.049
  638    HB   ILE  88           HB       ILE  88   2.015 -10.069   2.017
  639   HG12  ILE  88          HG12      ILE  88   2.775  -8.131   3.352
  640   HG13  ILE  88          HG13      ILE  88   2.803  -7.147   1.896
  641   HG21  ILE  88          HG21      ILE  88   4.091 -10.618   1.058
  642   HG22  ILE  88          HG22      ILE  88   4.455  -9.530   2.396
  643   HG23  ILE  88          HG23      ILE  88   4.480  -8.927   0.739
  644   HD11  ILE  88          HD11      ILE  88   0.382  -8.413   3.154
  645   HD12  ILE  88          HD12      ILE  88   0.386  -7.450   1.678
  646   HD13  ILE  88          HD13      ILE  88   0.828  -6.708   3.215
  647    H    GLY  89           H        GLY  89   1.833 -11.470  -0.607
  648    HA2  GLY  89           HA2      GLY  89   4.224 -11.605  -2.096
  649    HA3  GLY  89           HA3      GLY  89   2.905 -12.764  -2.174
  650    H    ASP  90           H        ASP  90   0.892 -10.965  -3.096
  651    HA   ASP  90           HA       ASP  90   1.278 -11.156  -5.875
  652    HB2  ASP  90           HB2      ASP  90  -0.941 -11.150  -4.793
  653    HB3  ASP  90           HB3      ASP  90  -0.725  -9.450  -4.386
  654    H    LEU  91           H        LEU  91   1.407  -8.309  -3.732
  655    HA   LEU  91           HA       LEU  91   2.049  -6.530  -5.897
  656    HB2  LEU  91           HB2      LEU  91   1.300  -6.255  -3.177
  657    HB3  LEU  91           HB3      LEU  91   2.837  -5.438  -3.375
  658    HG   LEU  91           HG       LEU  91   1.192  -3.776  -3.700
  659   HD11  LEU  91          HD11      LEU  91   1.499  -4.308  -6.572
  660   HD12  LEU  91          HD12      LEU  91   2.999  -4.329  -5.644
  661   HD13  LEU  91          HD13      LEU  91   1.964  -2.902  -5.614
  662   HD21  LEU  91          HD21      LEU  91  -0.202  -5.805  -5.438
  663   HD22  LEU  91          HD22      LEU  91  -0.630  -4.095  -5.418
  664   HD23  LEU  91          HD23      LEU  91  -0.785  -5.058  -3.951
  665    H    LEU  92           H        LEU  92   3.857  -8.556  -3.772
  666    HA   LEU  92           HA       LEU  92   6.334  -7.261  -3.742
  667    HB2  LEU  92           HB2      LEU  92   5.785  -9.175  -2.317
  668    HB3  LEU  92           HB3      LEU  92   5.747 -10.223  -3.721
  669    HG   LEU  92           HG       LEU  92   8.160  -9.804  -4.076
  670   HD11  LEU  92          HD11      LEU  92   7.751  -8.027  -1.718
  671   HD12  LEU  92          HD12      LEU  92   8.706  -7.764  -3.177
  672   HD13  LEU  92          HD13      LEU  92   9.297  -8.851  -1.921
  673   HD21  LEU  92          HD21      LEU  92   8.941 -11.191  -2.270
  674   HD22  LEU  92          HD22      LEU  92   7.339 -11.735  -2.764
  675   HD23  LEU  92          HD23      LEU  92   7.530 -10.779  -1.296
  676    H    GLN  93           H        GLN  93   4.924  -9.454  -6.128
  677    HA   GLN  93           HA       GLN  93   7.198  -9.831  -7.739
  678    HB2  GLN  93           HB2      GLN  93   4.253  -9.810  -8.421
  679    HB3  GLN  93           HB3      GLN  93   5.505 -10.290  -9.556
  680    HG2  GLN  93           HG2      GLN  93   6.129 -12.148  -8.178
  681    HG3  GLN  93           HG3      GLN  93   5.032 -11.620  -6.902
  682   HE21  GLN  93          HE21      GLN  93   2.885 -12.062  -7.054
  683   HE22  GLN  93          HE22      GLN  93   2.199 -13.055  -8.291
  684    H    VAL  94           H        VAL  94   4.666  -7.367  -7.793
  685    HA   VAL  94           HA       VAL  94   5.668  -5.981 -10.076
  686    HB   VAL  94           HB       VAL  94   3.794  -5.031  -7.897
  687   HG11  VAL  94          HG11      VAL  94   3.279  -3.166  -9.159
  688   HG12  VAL  94          HG12      VAL  94   3.907  -3.871 -10.649
  689   HG13  VAL  94          HG13      VAL  94   5.020  -3.306  -9.402
  690   HG21  VAL  94          HG21      VAL  94   3.432  -6.688 -10.303
  691   HG22  VAL  94          HG22      VAL  94   2.246  -5.402 -10.079
  692   HG23  VAL  94          HG23      VAL  94   2.481  -6.614  -8.819
  693    H    LEU  95           H        LEU  95   6.013  -5.625  -6.582
  694    HA   LEU  95           HA       LEU  95   7.365  -3.170  -6.516
  695    HB2  LEU  95           HB2      LEU  95   7.427  -5.525  -4.639
  696    HB3  LEU  95           HB3      LEU  95   8.236  -4.009  -4.296
  697    HG   LEU  95           HG       LEU  95   5.266  -4.252  -4.772
  698   HD11  LEU  95          HD11      LEU  95   5.467  -3.665  -2.165
  699   HD12  LEU  95          HD12      LEU  95   6.909  -4.664  -2.352
  700   HD13  LEU  95          HD13      LEU  95   5.326  -5.313  -2.779
  701   HD21  LEU  95          HD21      LEU  95   6.507  -2.044  -5.150
  702   HD22  LEU  95          HD22      LEU  95   6.737  -2.026  -3.404
  703   HD23  LEU  95          HD23      LEU  95   5.108  -2.028  -4.079
  704    H    GLN  96           H        GLN  96   8.639  -6.483  -6.794
  705    HA   GLN  96           HA       GLN  96  11.357  -5.683  -6.602
  706    HB2  GLN  96           HB2      GLN  96  11.937  -7.912  -7.294
  707    HB3  GLN  96           HB3      GLN  96  10.580  -8.008  -6.185
  708    HG2  GLN  96           HG2      GLN  96   9.059  -8.300  -8.083
  709    HG3  GLN  96           HG3      GLN  96  10.433  -8.221  -9.184
  710   HE21  GLN  96          HE21      GLN  96   9.442 -10.342  -9.781
  711   HE22  GLN  96          HE22      GLN  96  10.003 -11.743  -8.939
  712    H    GLU  97           H        GLU  97   9.083  -5.791  -9.249
  713    HA   GLU  97           HA       GLU  97  10.942  -5.717 -11.377
  714    HB2  GLU  97           HB2      GLU  97   8.534  -6.204 -11.698
  715    HB3  GLU  97           HB3      GLU  97   8.143  -4.541 -11.266
  716    HG2  GLU  97           HG2      GLU  97   8.056  -4.769 -13.643
  717    HG3  GLU  97           HG3      GLU  97   9.443  -3.769 -13.216
  718    H    MET  98           H        MET  98   9.228  -3.131  -9.636
  719    HA   MET  98           HA       MET  98  10.618  -1.026 -10.968
  720    HB2  MET  98           HB2      MET  98   8.939  -1.065  -8.464
  721    HB3  MET  98           HB3      MET  98   9.702   0.398  -9.072
  722    HG2  MET  98           HG2      MET  98   7.616  -1.272 -10.457
  723    HG3  MET  98           HG3      MET  98   7.429   0.352  -9.800
  724    HE1  MET  98           HE1      MET  98   8.709   2.445 -10.711
  725    HE2  MET  98           HE2      MET  98   9.612   2.496 -12.226
  726    HE3  MET  98           HE3      MET  98  10.296   1.682 -10.819
  727    H    GLY  99           H        GLY  99  11.127  -2.787  -7.966
  728    HA2  GLY  99           HA2      GLY  99  13.302  -3.067  -7.030
  729    HA3  GLY  99           HA3      GLY  99  13.795  -1.568  -7.807
  730    H    HIS 100           H        HIS 100  10.918  -2.163  -5.845
  731    HA   HIS 100           HA       HIS 100  11.376   0.199  -4.293
  732    HB2  HIS 100           HB2      HIS 100   9.138  -1.024  -4.954
  733    HB3  HIS 100           HB3      HIS 100   9.422  -1.905  -3.457
  734    HD2  HIS 100           HD2      HIS 100   7.137   0.622  -4.204
  735    HE1  HIS 100           HE1      HIS 100   8.925   2.237  -0.750
  736    H    ARG 101           H        ARG 101  13.359  -0.123  -3.267
  737    HA   ARG 101           HA       ARG 101  14.061  -2.310  -1.665
  738    HB2  ARG 101           HB2      ARG 101  14.962   0.540  -1.800
  739    HB3  ARG 101           HB3      ARG 101  15.618  -0.547  -0.581
  740    HG2  ARG 101           HG2      ARG 101  15.727  -1.018  -3.559
  741    HG3  ARG 101           HG3      ARG 101  17.052  -0.384  -2.572
  742    HD2  ARG 101           HD2      ARG 101  16.802  -2.490  -1.168
  743    HD3  ARG 101           HD3      ARG 101  15.779  -3.108  -2.459
  744    HE   ARG 101           HE       ARG 101  17.646  -3.439  -3.752
  745   HH11  ARG 101          HH11      ARG 101  19.888  -3.764  -3.992
  746   HH12  ARG 101          HH12      ARG 101  20.989  -2.961  -2.921
  747   HH21  ARG 101          HH21      ARG 101  18.477  -1.424  -1.030
  748   HH22  ARG 101          HH22      ARG 101  20.186  -1.633  -1.229
  749    H    ARG 102           H        ARG 102  12.495   0.753  -0.761
  750    HA   ARG 102           HA       ARG 102  12.574   0.319   2.023
  751    HB2  ARG 102           HB2      ARG 102  12.093   2.508   0.872
  752    HB3  ARG 102           HB3      ARG 102  10.472   1.907   0.553
  753    HG2  ARG 102           HG2      ARG 102  10.173   3.149   2.471
  754    HG3  ARG 102           HG3      ARG 102  10.370   1.513   3.107
  755    HD2  ARG 102           HD2      ARG 102  12.754   3.293   2.800
  756    HD3  ARG 102           HD3      ARG 102  11.675   3.504   4.178
  757    HE   ARG 102           HE       ARG 102  12.310   0.807   4.053
  758   HH11  ARG 102          HH11      ARG 102  13.958  -0.112   5.343
  759   HH12  ARG 102          HH12      ARG 102  15.212   0.902   5.974
  760   HH21  ARG 102          HH21      ARG 102  13.964   3.839   4.534
  761   HH22  ARG 102          HH22      ARG 102  15.216   3.149   5.515
  762    H    ALA 103           H        ALA 103  10.196  -0.537  -0.434
  763    HA   ALA 103           HA       ALA 103   8.170  -1.459   1.297
  764    HB1  ALA 103           HB1      ALA 103   8.137  -1.062  -1.282
  765    HB2  ALA 103           HB2      ALA 103   7.108  -2.304  -0.566
  766    HB3  ALA 103           HB3      ALA 103   8.618  -2.758  -1.355
  767    H    ILE 104           H        ILE 104  11.007  -3.042  -0.084
  768    HA   ILE 104           HA       ILE 104  10.426  -5.677   0.695
  769    HB   ILE 104           HB       ILE 104  13.073  -4.288   0.259
  770   HG12  ILE 104          HG12      ILE 104  11.653  -6.346  -1.439
  771   HG13  ILE 104          HG13      ILE 104  11.482  -4.609  -1.677
  772   HG21  ILE 104          HG21      ILE 104  12.568  -6.848   1.471
  773   HG22  ILE 104          HG22      ILE 104  14.101  -6.015   1.210
  774   HG23  ILE 104          HG23      ILE 104  13.432  -7.046  -0.055
  775   HD11  ILE 104          HD11      ILE 104  14.258  -5.447  -1.582
  776   HD12  ILE 104          HD12      ILE 104  13.402  -4.480  -2.784
  777   HD13  ILE 104          HD13      ILE 104  13.345  -6.240  -2.866
  778    H    HIS 105           H        HIS 105  12.170  -3.079   2.390
  779    HA   HIS 105           HA       HIS 105  12.861  -4.607   4.662
  780    HB2  HIS 105           HB2      HIS 105  12.578  -1.642   4.210
  781    HB3  HIS 105           HB3      HIS 105  13.042  -2.306   5.773
  782    HD2  HIS 105           HD2      HIS 105  14.595  -1.371   2.422
  783    HE1  HIS 105           HE1      HIS 105  17.564  -3.467   4.555
  784    H    LEU 106           H        LEU 106  10.033  -2.583   3.950
  785    HA   LEU 106           HA       LEU 106   8.912  -3.009   6.573
  786    HB2  LEU 106           HB2      LEU 106   8.601  -1.064   4.704
  787    HB3  LEU 106           HB3      LEU 106   7.133  -1.985   4.450
  788    HG   LEU 106           HG       LEU 106   6.966  -0.032   6.047
  789   HD11  LEU 106          HD11      LEU 106   5.763  -1.463   7.829
  790   HD12  LEU 106          HD12      LEU 106   6.149  -2.813   6.759
  791   HD13  LEU 106          HD13      LEU 106   5.169  -1.470   6.168
  792   HD21  LEU 106          HD21      LEU 106   8.194  -1.776   8.127
  793   HD22  LEU 106          HD22      LEU 106   7.971  -0.026   8.108
  794   HD23  LEU 106          HD23      LEU 106   9.234  -0.764   7.122
  795    H    ILE 107           H        ILE 107   8.742  -4.641   3.534
  796    HA   ILE 107           HA       ILE 107   6.230  -5.876   3.802
  797    HB   ILE 107           HB       ILE 107   7.945  -5.814   1.785
  798   HG12  ILE 107          HG12      ILE 107   6.718  -7.986   0.957
  799   HG13  ILE 107          HG13      ILE 107   5.806  -7.782   2.450
  800   HG21  ILE 107          HG21      ILE 107   8.512  -8.490   3.050
  801   HG22  ILE 107          HG22      ILE 107   9.667  -7.191   2.747
  802   HG23  ILE 107          HG23      ILE 107   8.932  -8.051   1.393
  803   HD11  ILE 107          HD11      ILE 107   4.607  -6.732   0.680
  804   HD12  ILE 107          HD12      ILE 107   6.038  -5.831   0.175
  805   HD13  ILE 107          HD13      ILE 107   5.265  -5.466   1.718
  806    H    THR 108           H        THR 108   9.192  -6.421   5.439
  807    HA   THR 108           HA       THR 108   8.765  -9.144   6.174
  808    HB   THR 108           HB       THR 108  10.575  -8.820   7.787
  809    HG1  THR 108           HG1      THR 108  10.765  -6.102   6.979
  810   HG21  THR 108          HG21      THR 108  11.388  -9.287   5.636
  811   HG22  THR 108          HG22      THR 108  12.307  -7.871   6.148
  812   HG23  THR 108          HG23      THR 108  10.957  -7.688   5.029
  813    H    ASN 109           H        ASN 109   7.348  -6.231   7.207
  814    HA   ASN 109           HA       ASN 109   6.889  -6.952   9.939
  815    HB2  ASN 109           HB2      ASN 109   5.758  -4.821   8.146
  816    HB3  ASN 109           HB3      ASN 109   5.128  -5.083   9.771
  817   HD21  ASN 109          HD21      ASN 109   6.597  -4.857  11.552
  818   HD22  ASN 109          HD22      ASN 109   7.953  -3.796  11.419
  819    H    TYR 110           H        TYR 110   5.548  -8.095   7.078
  820    HA   TYR 110           HA       TYR 110   2.846  -8.453   7.805
  821    HB2  TYR 110           HB2      TYR 110   3.541  -8.735   5.497
  822    HB3  TYR 110           HB3      TYR 110   4.624 -10.047   5.942
  823    HD1  TYR 110           HD1      TYR 110   1.017  -9.109   5.788
  824    HD2  TYR 110           HD2      TYR 110   3.872 -12.264   5.959
  825    HE1  TYR 110           HE1      TYR 110  -0.765 -10.744   5.383
  826    HE2  TYR 110           HE2      TYR 110   2.088 -13.904   5.547
  827    HH   TYR 110           HH       TYR 110  -0.851 -13.580   6.062
  828    H    GLY 111           H        GLY 111   1.883  -9.845   9.175
  829    HA2  GLY 111           HA2      GLY 111   3.532 -11.498  10.854
  830    HA3  GLY 111           HA3      GLY 111   1.792 -11.294  10.982
  831    H    ALA 112           H        ALA 112   3.817 -13.637  10.845
  832    HA   ALA 112           HA       ALA 112   2.833 -15.140   8.572
  833    HB1  ALA 112           HB1      ALA 112   4.324 -16.919   9.396
  834    HB2  ALA 112           HB2      ALA 112   4.709 -15.925  10.800
  835    HB3  ALA 112           HB3      ALA 112   5.161 -15.381   9.183
  836    H    VAL 113           H        VAL 113   1.606 -14.451  11.547
  837    HA   VAL 113           HA       VAL 113   0.675 -16.918  12.519
  838    HB   VAL 113           HB       VAL 113  -0.464 -14.134  12.824
  839   HG11  VAL 113          HG11      VAL 113  -2.189 -14.890  14.017
  840   HG12  VAL 113          HG12      VAL 113  -1.177 -16.030  14.904
  841   HG13  VAL 113          HG13      VAL 113  -1.837 -16.476  13.330
  842   HG21  VAL 113          HG21      VAL 113   0.757 -15.522  15.106
  843   HG22  VAL 113          HG22      VAL 113   0.918 -13.848  14.575
  844   HG23  VAL 113          HG23      VAL 113   1.865 -15.117  13.797
  845    H    LEU 114           H        LEU 114  -0.833 -14.564  10.319
  846    HA   LEU 114           HA       LEU 114  -2.730 -16.675   9.532
  847    HB2  LEU 114           HB2      LEU 114  -3.875 -14.918  10.794
  848    HB3  LEU 114           HB3      LEU 114  -3.231 -13.700   9.712
  849    HG   LEU 114           HG       LEU 114  -4.541 -14.673   7.855
  850   HD11  LEU 114          HD11      LEU 114  -5.031 -16.854   8.157
  851   HD12  LEU 114          HD12      LEU 114  -6.483 -16.203   8.919
  852   HD13  LEU 114          HD13      LEU 114  -5.115 -16.706   9.913
  853   HD21  LEU 114          HD21      LEU 114  -5.997 -13.825  10.348
  854   HD22  LEU 114          HD22      LEU 114  -6.804 -14.051   8.797
  855   HD23  LEU 114          HD23      LEU 114  -5.535 -12.836   8.962
  856    H    SER 115           H        SER 115  -2.240 -17.351   7.547
  857    HA   SER 115           HA       SER 115  -1.513 -15.343   5.529
  858    HB2  SER 115           HB2      SER 115  -0.217 -18.059   5.869
  859    HB3  SER 115           HB3      SER 115   0.106 -16.930   4.553
  860    HG   SER 115           HG       SER 115   0.369 -15.713   6.950
  861    HA   PRO 116           HA       PRO 116  -4.885 -17.398   3.427
  862    HB2  PRO 116           HB2      PRO 116  -4.816 -15.925   1.160
  863    HB3  PRO 116           HB3      PRO 116  -5.466 -15.288   2.677
  864    HG2  PRO 116           HG2      PRO 116  -2.754 -14.881   1.459
  865    HG3  PRO 116           HG3      PRO 116  -3.836 -13.685   2.200
  866    HD2  PRO 116           HD2      PRO 116  -1.737 -14.764   3.524
  867    HD3  PRO 116           HD3      PRO 116  -3.238 -14.288   4.346
  868    H    SER 117           H        SER 117  -5.156 -18.791   1.590
  869    HA   SER 117           HA       SER 117  -2.875 -20.303   0.922
  870    HB2  SER 117           HB2      SER 117  -5.586 -20.236  -0.428
  871    HB3  SER 117           HB3      SER 117  -4.369 -21.497  -0.637
  872    HG   SER 117           HG       SER 117  -5.663 -22.277   0.928
  873    H    GLU 118           H        GLU 118  -1.292 -19.773  -0.421
  874    HA   GLU 118           HA       GLU 118  -1.934 -18.377  -2.919
  875    HB2  GLU 118           HB2      GLU 118   0.358 -17.645  -1.081
  876    HB3  GLU 118           HB3      GLU 118   0.068 -16.958  -2.674
  877    HG2  GLU 118           HG2      GLU 118  -2.061 -16.034  -1.870
  878    HG3  GLU 118           HG3      GLU 118  -1.726 -16.692  -0.268
  879    H    LYS 119           H        LYS 119  -0.352 -18.678  -4.598
  880    HA   LYS 119           HA       LYS 119   1.023 -21.247  -4.354
  881    HB2  LYS 119           HB2      LYS 119  -0.138 -19.680  -6.580
  882    HB3  LYS 119           HB3      LYS 119   1.351 -20.534  -6.958
  883    HG2  LYS 119           HG2      LYS 119  -0.103 -22.178  -7.486
  884    HG3  LYS 119           HG3      LYS 119   0.028 -22.522  -5.761
  885    HD2  LYS 119           HD2      LYS 119  -1.996 -21.290  -5.313
  886    HD3  LYS 119           HD3      LYS 119  -2.091 -20.765  -6.995
  887    HE2  LYS 119           HE2      LYS 119  -3.635 -22.570  -6.678
  888    HE3  LYS 119           HE3      LYS 119  -2.297 -23.149  -7.668
  889    HZ1  LYS 119           HZ1      LYS 119  -1.904 -23.540  -4.843
  890    HZ2  LYS 119           HZ2      LYS 119  -1.706 -24.628  -6.124
  891    HZ3  LYS 119           HZ3      LYS 119  -3.240 -24.378  -5.458
  892    H    SER 120           H        SER 120   3.192 -21.391  -5.534
  893    HA   SER 120           HA       SER 120   4.986 -19.538  -4.365
  894    HB2  SER 120           HB2      SER 120   5.457 -21.599  -6.535
  895    HB3  SER 120           HB3      SER 120   6.726 -20.748  -5.656
  896    HG   SER 120           HG       SER 120   6.374 -22.729  -4.671
  897    H    TYR 121           H        TYR 121   5.753 -17.645  -5.107
  898    HA   TYR 121           HA       TYR 121   5.150 -16.934  -7.900
  899    HB2  TYR 121           HB2      TYR 121   5.546 -15.091  -5.534
  900    HB3  TYR 121           HB3      TYR 121   5.164 -14.589  -7.178
  901    HD1  TYR 121           HD1      TYR 121   3.784 -15.022  -4.057
  902    HD2  TYR 121           HD2      TYR 121   2.988 -15.961  -8.131
  903    HE1  TYR 121           HE1      TYR 121   1.387 -15.203  -3.541
  904    HE2  TYR 121           HE2      TYR 121   0.588 -16.144  -7.624
  905    HH   TYR 121           HH       TYR 121  -0.965 -15.035  -5.637
  906    H    GLN 122           H        GLN 122   7.629 -18.104  -6.296
  907    HA   GLN 122           HA       GLN 122   9.583 -16.455  -7.748
  908    HB2  GLN 122           HB2      GLN 122   9.911 -17.616  -4.974
  909    HB3  GLN 122           HB3      GLN 122  11.204 -16.869  -5.902
  910    HG2  GLN 122           HG2      GLN 122   9.927 -14.759  -5.923
  911    HG3  GLN 122           HG3      GLN 122   8.701 -15.521  -4.912
  912   HE21  GLN 122          HE21      GLN 122   8.869 -14.840  -2.901
  913   HE22  GLN 122          HE22      GLN 122  10.339 -14.576  -2.035
  914    H    GLU 123           H        GLU 123  11.411 -17.549  -8.553
  915    HA   GLU 123           HA       GLU 123  10.919 -20.168  -9.495
  916    HB2  GLU 123           HB2      GLU 123  13.421 -18.477  -9.470
  917    HB3  GLU 123           HB3      GLU 123  13.334 -20.051 -10.248
  918    HG2  GLU 123           HG2      GLU 123  11.663 -17.643 -10.944
  919    HG3  GLU 123           HG3      GLU 123  13.045 -18.248 -11.854
  920    H    GLY 124           H        GLY 124  12.911 -18.931  -6.854
  921    HA2  GLY 124           HA2      GLY 124  12.709 -21.092  -5.188
  922    HA3  GLY 124           HA3      GLY 124  14.063 -21.485  -6.236
  Start of MODEL   18
    1    H1   SER   1           HT1      SER   1   0.799   3.563 -19.681
    2    H2   SER   1           HT2      SER   1   0.678   4.314 -18.168
    3    H3   SER   1           HT3      SER   1   2.185   3.789 -18.735
    4    HA   SER   1           HA       SER   1   1.845   5.365 -20.666
    5    HB2  SER   1           HB2      SER   1   0.198   7.092 -18.962
    6    HB3  SER   1           HB3      SER   1   0.057   6.745 -20.686
    7    HG   SER   1           HG       SER   1  -0.582   4.556 -19.302
    8    H    GLU   2           H        GLU   2   2.448   5.039 -17.383
    9    HA   GLU   2           HA       GLU   2   3.918   5.944 -15.912
   10    HB2  GLU   2           HB2      GLU   2   5.218   6.768 -18.505
   11    HB3  GLU   2           HB3      GLU   2   5.965   7.039 -16.938
   12    HG2  GLU   2           HG2      GLU   2   6.072   4.684 -16.508
   13    HG3  GLU   2           HG3      GLU   2   5.128   4.332 -17.956
   14    H    PHE   3           H        PHE   3   1.642   7.483 -16.191
   15    HA   PHE   3           HA       PHE   3   2.582  10.256 -16.285
   16    HB2  PHE   3           HB2      PHE   3  -0.041   8.938 -16.669
   17    HB3  PHE   3           HB3      PHE   3  -0.076  10.506 -15.872
   18    HD1  PHE   3           HD1      PHE   3   1.441   8.853 -18.857
   19    HD2  PHE   3           HD2      PHE   3  -0.238  12.386 -17.175
   20    HE1  PHE   3           HE1      PHE   3   1.592   9.963 -21.046
   21    HE2  PHE   3           HE2      PHE   3  -0.088  13.501 -19.364
   22    HZ   PHE   3           HZ       PHE   3   0.825  12.289 -21.303
   23    H    GLY   4           H        GLY   4   2.479  11.635 -14.544
   24    HA2  GLY   4           HA2      GLY   4   1.097  11.195 -12.153
   25    HA3  GLY   4           HA3      GLY   4   2.705  10.512 -11.970
   26    H    SER   5           H        SER   5   2.450  12.310 -10.218
   27    HA   SER   5           HA       SER   5   3.628  14.765 -11.339
   28    HB2  SER   5           HB2      SER   5   1.761  14.557  -8.961
   29    HB3  SER   5           HB3      SER   5   2.550  16.034  -9.511
   30    HG   SER   5           HG       SER   5   0.387  15.802 -10.296
   31    H    MET   6           H        MET   6   5.303  15.718 -10.144
   32    HA   MET   6           HA       MET   6   6.740  13.860  -8.439
   33    HB2  MET   6           HB2      MET   6   7.470  16.538  -9.628
   34    HB3  MET   6           HB3      MET   6   8.536  15.634  -8.566
   35    HG2  MET   6           HG2      MET   6   8.687  13.836 -10.131
   36    HG3  MET   6           HG3      MET   6   7.449  14.561 -11.155
   37    HE1  MET   6           HE1      MET   6  10.760  14.793  -9.537
   38    HE2  MET   6           HE2      MET   6  10.925  16.546  -9.665
   39    HE3  MET   6           HE3      MET   6  11.833  15.493 -10.748
   40    H    ALA   7           H        ALA   7   5.007  14.104  -6.749
   41    HA   ALA   7           HA       ALA   7   5.912  16.015  -4.768
   42    HB1  ALA   7           HB1      ALA   7   2.966  16.021  -5.236
   43    HB2  ALA   7           HB2      ALA   7   3.999  17.021  -6.259
   44    HB3  ALA   7           HB3      ALA   7   3.995  17.256  -4.511
   45    H    GLY   8           H        GLY   8   5.190  15.513  -2.630
   46    HA2  GLY   8           HA2      GLY   8   3.410  13.819  -1.622
   47    HA3  GLY   8           HA3      GLY   8   4.561  12.685  -2.312
   48    H    ASN   9           H        ASN   9   3.745  13.311   0.518
   49    HA   ASN   9           HA       ASN   9   6.429  13.300   1.614
   50    HB2  ASN   9           HB2      ASN   9   5.726  15.726   1.503
   51    HB3  ASN   9           HB3      ASN   9   4.442  15.329   2.643
   52   HD21  ASN   9          HD21      ASN   9   5.200  16.600   4.287
   53   HD22  ASN   9          HD22      ASN   9   6.661  16.263   5.146
   54    H    CYS  10           H        CYS  10   6.401  11.545   2.873
   55    HA   CYS  10           HA       CYS  10   4.436  11.288   4.962
   56    HB2  CYS  10           HB2      CYS  10   3.399  10.217   2.890
   57    HB3  CYS  10           HB3      CYS  10   4.663   8.995   3.009
   58    HG   CYS  10           HG       CYS  10   1.849   8.613   4.198
   59    H    GLY  11           H        GLY  11   5.059   9.776   6.582
   60    HA2  GLY  11           HA2      GLY  11   7.890   9.500   6.851
   61    HA3  GLY  11           HA3      GLY  11   6.680   8.912   7.977
   62    H    ALA  12           H        ALA  12   8.995   7.489   7.401
   63    HA   ALA  12           HA       ALA  12   8.365   5.433   5.460
   64    HB1  ALA  12           HB1      ALA  12  10.541   4.476   6.105
   65    HB2  ALA  12           HB2      ALA  12  10.703   5.722   7.343
   66    HB3  ALA  12           HB3      ALA  12  10.658   6.174   5.637
   67    H    ARG  13           H        ARG  13   7.435   5.976   8.582
   68    HA   ARG  13           HA       ARG  13   6.383   4.741  10.160
   69    HB2  ARG  13           HB2      ARG  13   5.422   3.690   7.983
   70    HB3  ARG  13           HB3      ARG  13   6.450   2.322   8.378
   71    HG2  ARG  13           HG2      ARG  13   4.279   1.862   9.221
   72    HG3  ARG  13           HG3      ARG  13   5.313   2.220  10.607
   73    HD2  ARG  13           HD2      ARG  13   4.416   4.435  10.785
   74    HD3  ARG  13           HD3      ARG  13   3.521   4.246   9.277
   75    HE   ARG  13           HE       ARG  13   2.799   3.214  11.883
   76   HH11  ARG  13          HH11      ARG  13   0.730   2.287  12.079
   77   HH12  ARG  13          HH12      ARG  13  -0.183   1.915  10.651
   78   HH21  ARG  13          HH21      ARG  13   2.274   3.063   8.439
   79   HH22  ARG  13          HH22      ARG  13   0.698   2.355   8.579
   80    H    GLY  14           H        GLY  14   7.238   1.575   9.665
   81    HA2  GLY  14           HA2      GLY  14   9.028   0.256  10.387
   82    HA3  GLY  14           HA3      GLY  14   9.869   1.714  10.887
   83    H    ALA  15           H        ALA  15   6.720   1.724  12.041
   84    HA   ALA  15           HA       ALA  15   7.658   0.904  14.700
   85    HB1  ALA  15           HB1      ALA  15   5.058   2.282  14.432
   86    HB2  ALA  15           HB2      ALA  15   6.487   3.221  14.002
   87    HB3  ALA  15           HB3      ALA  15   6.350   2.512  15.611
   88    H    LEU  16           H        LEU  16   5.176   0.519  15.916
   89    HA   LEU  16           HA       LEU  16   4.651  -2.187  15.356
   90    HB2  LEU  16           HB2      LEU  16   4.243  -1.137  17.545
   91    HB3  LEU  16           HB3      LEU  16   2.949  -0.184  16.848
   92    HG   LEU  16           HG       LEU  16   1.687  -2.264  16.392
   93   HD11  LEU  16          HD11      LEU  16   2.895  -4.140  16.270
   94   HD12  LEU  16          HD12      LEU  16   2.792  -4.158  18.032
   95   HD13  LEU  16          HD13      LEU  16   4.208  -3.468  17.239
   96   HD21  LEU  16          HD21      LEU  16   1.307  -0.985  18.447
   97   HD22  LEU  16          HD22      LEU  16   2.541  -1.939  19.266
   98   HD23  LEU  16          HD23      LEU  16   1.062  -2.713  18.699
   99    H    SER  17           H        SER  17   3.143  -3.201  14.099
  100    HA   SER  17           HA       SER  17   2.000  -1.720  11.954
  101    HB2  SER  17           HB2      SER  17   0.908  -4.039  11.515
  102    HB3  SER  17           HB3      SER  17   2.662  -3.880  11.387
  103    HG   SER  17           HG       SER  17   1.294  -5.511  12.953
  104    H    ALA  18           H        ALA  18   0.371  -0.375  12.341
  105    HA   ALA  18           HA       ALA  18  -1.826  -1.143  14.099
  106    HB1  ALA  18           HB1      ALA  18  -0.692   1.185  14.019
  107    HB2  ALA  18           HB2      ALA  18  -2.448   1.092  14.151
  108    HB3  ALA  18           HB3      ALA  18  -1.700   1.443  12.593
  109    H    HIS  19           H        HIS  19  -0.999  -1.411  10.901
  110    HA   HIS  19           HA       HIS  19  -3.736  -1.239   9.899
  111    HB2  HIS  19           HB2      HIS  19  -1.075  -1.347   8.503
  112    HB3  HIS  19           HB3      HIS  19  -2.599  -1.548   7.643
  113    HD2  HIS  19           HD2      HIS  19  -3.938   0.745   7.067
  114    HE1  HIS  19           HE1      HIS  19  -1.390   3.425   9.082
  115    H    THR  20           H        THR  20  -2.577  -3.528  11.555
  116    HA   THR  20           HA       THR  20  -2.465  -5.730   9.701
  117    HB   THR  20           HB       THR  20  -2.794  -5.865  12.705
  118    HG1  THR  20           HG1      THR  20  -0.855  -4.994  12.693
  119   HG21  THR  20          HG21      THR  20  -2.977  -7.897  10.928
  120   HG22  THR  20          HG22      THR  20  -2.355  -8.085  12.569
  121   HG23  THR  20          HG23      THR  20  -1.237  -7.886  11.220
  122    H    LEU  21           H        LEU  21  -4.243  -6.459   8.707
  123    HA   LEU  21           HA       LEU  21  -6.557  -7.240  10.242
  124    HB2  LEU  21           HB2      LEU  21  -6.666  -5.011   8.247
  125    HB3  LEU  21           HB3      LEU  21  -8.056  -6.059   8.459
  126    HG   LEU  21           HG       LEU  21  -6.776  -4.544  10.735
  127   HD11  LEU  21          HD11      LEU  21  -9.269  -3.749   9.250
  128   HD12  LEU  21          HD12      LEU  21  -7.681  -3.058   8.915
  129   HD13  LEU  21          HD13      LEU  21  -8.415  -2.852  10.505
  130   HD21  LEU  21          HD21      LEU  21  -8.024  -6.216  11.704
  131   HD22  LEU  21          HD22      LEU  21  -9.216  -6.233  10.404
  132   HD23  LEU  21          HD23      LEU  21  -9.214  -4.922  11.582
  133    H    LEU  22           H        LEU  22  -8.241  -8.277   8.704
  134    HA   LEU  22           HA       LEU  22  -6.978 -10.415   7.393
  135    HB2  LEU  22           HB2      LEU  22  -9.143 -10.639   8.430
  136    HB3  LEU  22           HB3      LEU  22  -9.841  -9.487   7.308
  137    HG   LEU  22           HG       LEU  22  -9.422 -11.073   5.451
  138   HD11  LEU  22          HD11      LEU  22  -9.022 -13.498   6.297
  139   HD12  LEU  22          HD12      LEU  22  -8.272 -12.700   7.678
  140   HD13  LEU  22          HD13      LEU  22  -7.649 -12.420   6.053
  141   HD21  LEU  22          HD21      LEU  22 -11.081 -11.987   7.788
  142   HD22  LEU  22          HD22      LEU  22 -11.117 -12.784   6.216
  143   HD23  LEU  22          HD23      LEU  22 -11.603 -11.095   6.358
  144    H    PHE  23           H        PHE  23  -8.810  -7.688   5.901
  145    HA   PHE  23           HA       PHE  23  -7.969  -8.654   3.276
  146    HB2  PHE  23           HB2      PHE  23  -9.797  -6.362   4.026
  147    HB3  PHE  23           HB3      PHE  23  -9.440  -6.868   2.378
  148    HD1  PHE  23           HD1      PHE  23 -11.447  -7.448   5.300
  149    HD2  PHE  23           HD2      PHE  23 -10.131  -9.162   1.633
  150    HE1  PHE  23           HE1      PHE  23 -13.289  -9.075   5.402
  151    HE2  PHE  23           HE2      PHE  23 -11.973 -10.790   1.730
  152    HZ   PHE  23           HZ       PHE  23 -13.555 -10.747   3.616
  153    H    ASP  24           H        ASP  24  -7.473  -5.936   5.410
  154    HA   ASP  24           HA       ASP  24  -5.484  -4.868   3.547
  155    HB2  ASP  24           HB2      ASP  24  -5.540  -2.785   4.974
  156    HB3  ASP  24           HB3      ASP  24  -7.007  -3.119   4.064
  157    H    LEU  25           H        LEU  25  -4.223  -6.708   4.207
  158    HA   LEU  25           HA       LEU  25  -3.229  -7.397   6.640
  159    HB2  LEU  25           HB2      LEU  25  -1.762  -7.226   4.009
  160    HB3  LEU  25           HB3      LEU  25  -1.159  -8.085   5.413
  161    HG   LEU  25           HG       LEU  25  -3.735  -8.736   3.980
  162   HD11  LEU  25          HD11      LEU  25  -1.344 -10.505   3.941
  163   HD12  LEU  25          HD12      LEU  25  -1.422  -9.139   2.829
  164   HD13  LEU  25          HD13      LEU  25  -2.677 -10.377   2.793
  165   HD21  LEU  25          HD21      LEU  25  -3.266 -10.930   5.325
  166   HD22  LEU  25          HD22      LEU  25  -4.072  -9.563   6.095
  167   HD23  LEU  25          HD23      LEU  25  -2.354  -9.846   6.375
  168    HA   PRO  26           HA       PRO  26  -0.679  -4.485   8.771
  169    HB2  PRO  26           HB2      PRO  26   1.829  -5.815   8.363
  170    HB3  PRO  26           HB3      PRO  26   0.808  -5.831   9.800
  171    HG2  PRO  26           HG2      PRO  26   1.006  -7.804   7.605
  172    HG3  PRO  26           HG3      PRO  26   0.529  -8.041   9.297
  173    HD2  PRO  26           HD2      PRO  26  -1.274  -8.137   7.332
  174    HD3  PRO  26           HD3      PRO  26  -1.668  -7.390   8.893
  175    HA   PRO  27           HA       PRO  27   1.236  -1.419   6.311
  176    HB2  PRO  27           HB2      PRO  27   3.670  -1.706   8.015
  177    HB3  PRO  27           HB3      PRO  27   2.786  -0.248   7.537
  178    HG2  PRO  27           HG2      PRO  27   2.480  -1.275   9.951
  179    HG3  PRO  27           HG3      PRO  27   1.098  -0.605   9.067
  180    HD2  PRO  27           HD2      PRO  27   1.814  -3.452   9.587
  181    HD3  PRO  27           HD3      PRO  27   0.216  -2.698   9.436
  182    H    ALA  28           H        ALA  28   2.704  -4.496   6.509
  183    HA   ALA  28           HA       ALA  28   5.068  -4.158   5.087
  184    HB1  ALA  28           HB1      ALA  28   4.877  -6.293   5.887
  185    HB2  ALA  28           HB2      ALA  28   4.382  -6.564   4.216
  186    HB3  ALA  28           HB3      ALA  28   3.164  -6.410   5.482
  187    H    LEU  29           H        LEU  29   1.712  -4.397   3.927
  188    HA   LEU  29           HA       LEU  29   2.745  -3.945   1.210
  189    HB2  LEU  29           HB2      LEU  29   0.994  -5.845   1.989
  190    HB3  LEU  29           HB3      LEU  29  -0.119  -4.567   1.538
  191    HG   LEU  29           HG       LEU  29   0.841  -4.463  -0.689
  192   HD11  LEU  29          HD11      LEU  29   2.961  -5.092  -0.944
  193   HD12  LEU  29          HD12      LEU  29   2.393  -6.759  -0.896
  194   HD13  LEU  29          HD13      LEU  29   2.951  -5.977   0.581
  195   HD21  LEU  29          HD21      LEU  29   0.510  -7.233  -0.921
  196   HD22  LEU  29          HD22      LEU  29  -0.705  -5.979  -1.162
  197   HD23  LEU  29          HD23      LEU  29  -0.518  -6.732   0.422
  198    H    LEU  30           H        LEU  30  -0.436  -3.133   2.602
  199    HA   LEU  30           HA       LEU  30  -0.751  -0.807   1.085
  200    HB2  LEU  30           HB2      LEU  30  -2.601  -2.057   2.093
  201    HB3  LEU  30           HB3      LEU  30  -2.056  -1.593   3.692
  202    HG   LEU  30           HG       LEU  30  -2.534   0.733   2.030
  203   HD11  LEU  30          HD11      LEU  30  -4.157  -0.764   0.953
  204   HD12  LEU  30          HD12      LEU  30  -4.941   0.533   1.855
  205   HD13  LEU  30          HD13      LEU  30  -4.876  -1.094   2.529
  206   HD21  LEU  30          HD21      LEU  30  -4.138   1.148   4.000
  207   HD22  LEU  30          HD22      LEU  30  -2.406   1.093   4.323
  208   HD23  LEU  30          HD23      LEU  30  -3.418  -0.302   4.698
  209    H    GLY  31           H        GLY  31   0.259  -1.080   4.515
  210    HA2  GLY  31           HA2      GLY  31   0.351   1.690   4.998
  211    HA3  GLY  31           HA3      GLY  31   1.223   0.475   5.913
  212    H    GLU  32           H        GLU  32   3.047  -0.493   4.172
  213    HA   GLU  32           HA       GLU  32   4.974   1.591   4.114
  214    HB2  GLU  32           HB2      GLU  32   5.456  -0.795   4.584
  215    HB3  GLU  32           HB3      GLU  32   5.140  -1.159   2.889
  216    HG2  GLU  32           HG2      GLU  32   7.177   0.914   3.515
  217    HG3  GLU  32           HG3      GLU  32   7.586  -0.776   3.793
  218    H    LEU  33           H        LEU  33   3.181  -0.079   1.523
  219    HA   LEU  33           HA       LEU  33   4.625   1.205  -0.546
  220    HB2  LEU  33           HB2      LEU  33   1.924  -0.137  -0.619
  221    HB3  LEU  33           HB3      LEU  33   2.771   0.466  -2.034
  222    HG   LEU  33           HG       LEU  33   3.774  -1.697  -0.183
  223   HD11  LEU  33          HD11      LEU  33   2.561  -1.823  -2.936
  224   HD12  LEU  33          HD12      LEU  33   1.922  -2.522  -1.448
  225   HD13  LEU  33          HD13      LEU  33   3.406  -3.161  -2.157
  226   HD21  LEU  33          HD21      LEU  33   5.250  -1.916  -2.424
  227   HD22  LEU  33          HD22      LEU  33   5.754  -1.006  -1.000
  228   HD23  LEU  33          HD23      LEU  33   5.022  -0.169  -2.369
  229    H    CYS  34           H        CYS  34   1.625   2.103   1.140
  230    HA   CYS  34           HA       CYS  34   1.114   4.270  -0.662
  231    HB2  CYS  34           HB2      CYS  34  -0.681   4.902   0.761
  232    HB3  CYS  34           HB3      CYS  34  -0.648   3.141   0.747
  233    HG   CYS  34           HG       CYS  34   0.642   2.971   3.259
  234    H    ALA  35           H        ALA  35   2.902   3.920   2.334
  235    HA   ALA  35           HA       ALA  35   3.168   6.778   2.706
  236    HB1  ALA  35           HB1      ALA  35   3.215   5.985   4.788
  237    HB2  ALA  35           HB2      ALA  35   4.922   5.670   4.470
  238    HB3  ALA  35           HB3      ALA  35   3.734   4.379   4.271
  239    H    VAL  36           H        VAL  36   5.528   4.137   2.221
  240    HA   VAL  36           HA       VAL  36   7.745   5.847   1.928
  241    HB   VAL  36           HB       VAL  36   7.346   2.971   1.107
  242   HG11  VAL  36          HG11      VAL  36   9.524   2.772   0.416
  243   HG12  VAL  36          HG12      VAL  36  10.066   4.161   1.360
  244   HG13  VAL  36          HG13      VAL  36   9.173   4.409  -0.142
  245   HG21  VAL  36          HG21      VAL  36   7.283   3.388   3.500
  246   HG22  VAL  36          HG22      VAL  36   8.813   4.258   3.409
  247   HG23  VAL  36          HG23      VAL  36   8.761   2.530   3.066
  248    H    LEU  37           H        LEU  37   5.689   4.300  -0.555
  249    HA   LEU  37           HA       LEU  37   7.281   5.306  -2.692
  250    HB2  LEU  37           HB2      LEU  37   4.447   4.303  -2.796
  251    HB3  LEU  37           HB3      LEU  37   5.485   4.598  -4.181
  252    HG   LEU  37           HG       LEU  37   5.890   2.495  -2.058
  253   HD11  LEU  37          HD11      LEU  37   4.234   1.707  -3.470
  254   HD12  LEU  37          HD12      LEU  37   5.713   1.046  -4.168
  255   HD13  LEU  37          HD13      LEU  37   4.949   2.460  -4.894
  256   HD21  LEU  37          HD21      LEU  37   8.062   2.825  -2.567
  257   HD22  LEU  37          HD22      LEU  37   7.693   3.656  -4.079
  258   HD23  LEU  37          HD23      LEU  37   7.648   1.894  -4.008
  259    H    ASP  38           H        ASP  38   4.825   6.690  -0.744
  260    HA   ASP  38           HA       ASP  38   3.776   8.591  -2.518
  261    HB2  ASP  38           HB2      ASP  38   2.866   8.060  -0.229
  262    HB3  ASP  38           HB3      ASP  38   4.200   8.988   0.453
  263    H    SER  39           H        SER  39   6.657   8.595  -0.512
  264    HA   SER  39           HA       SER  39   7.360  11.305  -1.293
  265    HB2  SER  39           HB2      SER  39   9.300  11.005   0.178
  266    HB3  SER  39           HB3      SER  39   7.816  10.542   1.009
  267    HG   SER  39           HG       SER  39   8.640   8.347  -0.102
  268    H    CYS  40           H        CYS  40   7.468   8.475  -2.849
  269    HA   CYS  40           HA       CYS  40  10.134   8.299  -3.787
  270    HB2  CYS  40           HB2      CYS  40   8.498   6.438  -3.893
  271    HB3  CYS  40           HB3      CYS  40   7.614   7.315  -5.143
  272    HG   CYS  40           HG       CYS  40  10.314   5.408  -5.389
  273    H    ASP  41           H        ASP  41  11.080   9.000  -5.649
  274    HA   ASP  41           HA       ASP  41   9.600  10.937  -7.277
  275    HB2  ASP  41           HB2      ASP  41  11.160  11.976  -5.484
  276    HB3  ASP  41           HB3      ASP  41  12.471  11.424  -6.524
  277    H    GLY  42           H        GLY  42   9.858   8.414  -8.109
  278    HA2  GLY  42           HA2      GLY  42  10.344   7.567 -10.258
  279    HA3  GLY  42           HA3      GLY  42  11.673   8.703 -10.381
  280    H    ALA  43           H        ALA  43  12.320   7.618  -7.476
  281    HA   ALA  43           HA       ALA  43  14.401   5.891  -8.271
  282    HB1  ALA  43           HB1      ALA  43  13.173   6.212  -5.532
  283    HB2  ALA  43           HB2      ALA  43  14.482   7.188  -6.200
  284    HB3  ALA  43           HB3      ALA  43  14.734   5.471  -5.886
  285    H    LEU  44           H        LEU  44  11.220   5.255  -6.899
  286    HA   LEU  44           HA       LEU  44  11.534   2.400  -7.566
  287    HB2  LEU  44           HB2      LEU  44   9.715   3.639  -5.476
  288    HB3  LEU  44           HB3      LEU  44   9.839   1.932  -5.841
  289    HG   LEU  44           HG       LEU  44  12.101   3.608  -4.730
  290   HD11  LEU  44          HD11      LEU  44  10.486   3.419  -3.014
  291   HD12  LEU  44          HD12      LEU  44  11.707   2.190  -2.688
  292   HD13  LEU  44          HD13      LEU  44  10.164   1.730  -3.404
  293   HD21  LEU  44          HD21      LEU  44  13.070   1.845  -5.934
  294   HD22  LEU  44          HD22      LEU  44  11.829   0.700  -5.425
  295   HD23  LEU  44          HD23      LEU  44  13.025   1.277  -4.264
  296    H    GLY  45           H        GLY  45   9.633   5.279  -7.814
  297    HA2  GLY  45           HA2      GLY  45   8.139   5.854  -9.492
  298    HA3  GLY  45           HA3      GLY  45   8.171   4.188 -10.053
  299    H    TRP  46           H        TRP  46   6.407   6.534  -8.326
  300    HA   TRP  46           HA       TRP  46   4.878   5.024  -6.572
  301    HB2  TRP  46           HB2      TRP  46   3.025   6.708  -7.034
  302    HB3  TRP  46           HB3      TRP  46   4.588   7.378  -6.527
  303    HD1  TRP  46           HD1      TRP  46   2.226   7.180  -9.525
  304    HE1  TRP  46           HE1      TRP  46   2.933   8.938 -11.261
  305    HE3  TRP  46           HE3      TRP  46   6.596   8.727  -7.373
  306    HZ2  TRP  46           HZ2      TRP  46   5.059  10.757 -11.660
  307    HZ3  TRP  46           HZ3      TRP  46   7.903  10.484  -8.495
  308    HH2  TRP  46           HH2      TRP  46   7.149  11.477 -10.591
  309    H    ARG  47           H        ARG  47   4.359   5.520 -10.056
  310    HA   ARG  47           HA       ARG  47   2.133   3.667 -10.080
  311    HB2  ARG  47           HB2      ARG  47   2.570   4.040 -12.694
  312    HB3  ARG  47           HB3      ARG  47   1.640   5.161 -11.717
  313    HG2  ARG  47           HG2      ARG  47   3.145   6.380 -13.121
  314    HG3  ARG  47           HG3      ARG  47   3.676   6.551 -11.445
  315    HD2  ARG  47           HD2      ARG  47   5.096   4.375 -12.213
  316    HD3  ARG  47           HD3      ARG  47   4.985   5.241 -13.745
  317    HE   ARG  47           HE       ARG  47   6.437   6.058 -11.370
  318   HH11  ARG  47          HH11      ARG  47   7.860   7.821 -11.602
  319   HH12  ARG  47          HH12      ARG  47   7.783   8.801 -13.026
  320   HH21  ARG  47          HH21      ARG  47   5.171   6.986 -14.479
  321   HH22  ARG  47          HH22      ARG  47   6.249   8.329 -14.665
  322    H    GLY  48           H        GLY  48   5.377   3.149  -9.910
  323    HA2  GLY  48           HA2      GLY  48   5.937   1.395 -12.030
  324    HA3  GLY  48           HA3      GLY  48   6.731   1.371 -10.466
  325    H    LEU  49           H        LEU  49   4.710   0.646  -8.781
  326    HA   LEU  49           HA       LEU  49   4.488  -2.149  -9.322
  327    HB2  LEU  49           HB2      LEU  49   3.212  -0.468  -7.162
  328    HB3  LEU  49           HB3      LEU  49   3.250  -2.221  -7.194
  329    HG   LEU  49           HG       LEU  49   5.668  -0.407  -6.961
  330   HD11  LEU  49          HD11      LEU  49   4.367  -2.234  -4.950
  331   HD12  LEU  49          HD12      LEU  49   4.290  -0.474  -4.950
  332   HD13  LEU  49          HD13      LEU  49   5.835  -1.287  -4.710
  333   HD21  LEU  49          HD21      LEU  49   6.270  -2.401  -8.165
  334   HD22  LEU  49          HD22      LEU  49   5.427  -3.415  -6.993
  335   HD23  LEU  49          HD23      LEU  49   6.873  -2.529  -6.512
  336    H    ALA  50           H        ALA  50   2.188   0.566  -9.309
  337    HA   ALA  50           HA       ALA  50  -0.136  -0.943  -9.806
  338    HB1  ALA  50           HB1      ALA  50   0.496   1.907 -10.541
  339    HB2  ALA  50           HB2      ALA  50  -0.269   1.343  -9.056
  340    HB3  ALA  50           HB3      ALA  50  -1.109   1.180 -10.598
  341    H    GLU  51           H        GLU  51   2.146   0.580 -12.032
  342    HA   GLU  51           HA       GLU  51   0.724   0.106 -14.393
  343    HB2  GLU  51           HB2      GLU  51   2.578   1.717 -14.229
  344    HB3  GLU  51           HB3      GLU  51   3.712   0.391 -13.994
  345    HG2  GLU  51           HG2      GLU  51   3.222  -0.440 -16.235
  346    HG3  GLU  51           HG3      GLU  51   2.056   0.862 -16.470
  347    H    ARG  52           H        ARG  52   3.182  -1.813 -12.706
  348    HA   ARG  52           HA       ARG  52   3.360  -3.860 -14.666
  349    HB2  ARG  52           HB2      ARG  52   4.544  -3.276 -12.117
  350    HB3  ARG  52           HB3      ARG  52   4.001  -4.949 -12.130
  351    HG2  ARG  52           HG2      ARG  52   5.741  -5.553 -13.354
  352    HG3  ARG  52           HG3      ARG  52   5.338  -4.364 -14.591
  353    HD2  ARG  52           HD2      ARG  52   6.710  -3.514 -12.072
  354    HD3  ARG  52           HD3      ARG  52   7.633  -4.235 -13.389
  355    HE   ARG  52           HE       ARG  52   6.337  -1.634 -13.377
  356   HH11  ARG  52          HH11      ARG  52   6.860  -0.235 -15.102
  357   HH12  ARG  52          HH12      ARG  52   7.739  -0.848 -16.462
  358   HH21  ARG  52          HH21      ARG  52   7.957  -4.115 -15.218
  359   HH22  ARG  52          HH22      ARG  52   8.365  -3.058 -16.530
  360    H    LEU  53           H        LEU  53   1.463  -3.503 -11.697
  361    HA   LEU  53           HA       LEU  53   0.292  -6.078 -11.771
  362    HB2  LEU  53           HB2      LEU  53  -0.543  -3.504 -10.451
  363    HB3  LEU  53           HB3      LEU  53  -1.455  -4.990 -10.274
  364    HG   LEU  53           HG       LEU  53   1.451  -4.732  -9.514
  365   HD11  LEU  53          HD11      LEU  53  -0.958  -4.617  -7.705
  366   HD12  LEU  53          HD12      LEU  53   0.017  -3.225  -8.173
  367   HD13  LEU  53          HD13      LEU  53   0.736  -4.525  -7.224
  368   HD21  LEU  53          HD21      LEU  53  -0.606  -6.877  -9.364
  369   HD22  LEU  53          HD22      LEU  53   0.568  -6.748  -8.053
  370   HD23  LEU  53          HD23      LEU  53   1.121  -6.984  -9.710
  371    H    SER  54           H        SER  54  -0.701  -2.959 -13.082
  372    HA   SER  54           HA       SER  54  -2.137  -2.360 -14.723
  373    HB2  SER  54           HB2      SER  54  -1.041  -4.355 -15.878
  374    HB3  SER  54           HB3      SER  54  -2.495  -5.258 -15.454
  375    HG   SER  54           HG       SER  54  -2.841  -4.420 -17.463
  376    H    SER  55           H        SER  55  -4.012  -1.553 -14.114
  377    HA   SER  55           HA       SER  55  -5.937  -3.211 -12.691
  378    HB2  SER  55           HB2      SER  55  -7.106  -1.120 -12.226
  379    HB3  SER  55           HB3      SER  55  -5.393  -0.947 -11.839
  380    HG   SER  55           HG       SER  55  -6.906   0.266 -13.822
  381    H    SER  56           H        SER  56  -5.273  -2.562 -15.845
  382    HA   SER  56           HA       SER  56  -6.376  -2.737 -17.822
  383    HB2  SER  56           HB2      SER  56  -8.435  -4.168 -16.122
  384    HB3  SER  56           HB3      SER  56  -8.377  -4.194 -17.884
  385    HG   SER  56           HG       SER  56  -6.687  -5.418 -16.023
  386    H    TRP  57           H        TRP  57  -6.704  -0.325 -16.433
  387    HA   TRP  57           HA       TRP  57  -9.026   0.723 -17.764
  388    HB2  TRP  57           HB2      TRP  57  -9.693  -0.205 -15.373
  389    HB3  TRP  57           HB3      TRP  57  -8.963   1.299 -14.822
  390    HD1  TRP  57           HD1      TRP  57 -11.679   0.232 -17.392
  391    HE1  TRP  57           HE1      TRP  57 -13.542   2.008 -17.348
  392    HE3  TRP  57           HE3      TRP  57  -9.637   3.476 -14.005
  393    HZ2  TRP  57           HZ2      TRP  57 -14.077   4.458 -16.050
  394    HZ3  TRP  57           HZ3      TRP  57 -10.889   5.511 -13.418
  395    HH2  TRP  57           HH2      TRP  57 -13.062   5.991 -14.421
  396    H    LEU  58           H        LEU  58  -9.200   3.208 -16.887
  397    HA   LEU  58           HA       LEU  58  -6.641   4.351 -17.535
  398    HB2  LEU  58           HB2      LEU  58  -9.223   5.696 -16.729
  399    HB3  LEU  58           HB3      LEU  58  -7.816   6.506 -17.390
  400    HG   LEU  58           HG       LEU  58  -9.497   4.465 -18.854
  401   HD11  LEU  58          HD11      LEU  58  -9.305   7.446 -19.261
  402   HD12  LEU  58          HD12      LEU  58 -10.638   6.622 -18.450
  403   HD13  LEU  58          HD13      LEU  58 -10.318   6.315 -20.157
  404   HD21  LEU  58          HD21      LEU  58  -8.172   5.439 -20.822
  405   HD22  LEU  58          HD22      LEU  58  -7.352   4.292 -19.764
  406   HD23  LEU  58          HD23      LEU  58  -7.041   6.020 -19.599
  407    H    ASP  59           H        ASP  59  -5.855   3.156 -15.489
  408    HA   ASP  59           HA       ASP  59  -6.365   4.169 -12.915
  409    HB2  ASP  59           HB2      ASP  59  -5.228   1.987 -13.474
  410    HB3  ASP  59           HB3      ASP  59  -3.777   2.916 -13.841
  411    H    VAL  60           H        VAL  60  -4.022   5.123 -15.373
  412    HA   VAL  60           HA       VAL  60  -2.407   6.767 -13.791
  413    HB   VAL  60           HB       VAL  60  -1.745   7.890 -15.886
  414   HG11  VAL  60          HG11      VAL  60  -1.789   4.922 -15.615
  415   HG12  VAL  60          HG12      VAL  60  -0.435   6.045 -15.495
  416   HG13  VAL  60          HG13      VAL  60  -1.109   5.641 -17.075
  417   HG21  VAL  60          HG21      VAL  60  -4.239   7.287 -16.802
  418   HG22  VAL  60          HG22      VAL  60  -3.261   6.056 -17.602
  419   HG23  VAL  60          HG23      VAL  60  -2.883   7.764 -17.822
  420    H    ASP  61           H        ASP  61  -5.574   7.357 -15.096
  421    HA   ASP  61           HA       ASP  61  -5.567  10.179 -15.034
  422    HB2  ASP  61           HB2      ASP  61  -7.326   8.826 -16.145
  423    HB3  ASP  61           HB3      ASP  61  -7.891   8.289 -14.567
  424    H    HIS  62           H        HIS  62  -6.421   7.750 -12.620
  425    HA   HIS  62           HA       HIS  62  -6.970   9.682 -10.576
  426    HB2  HIS  62           HB2      HIS  62  -7.121   6.760 -10.851
  427    HB3  HIS  62           HB3      HIS  62  -6.706   7.329  -9.239
  428    HD2  HIS  62           HD2      HIS  62  -8.798   7.982  -7.737
  429    HE1  HIS  62           HE1      HIS  62 -11.678   8.436 -10.787
  430    H    ILE  63           H        ILE  63  -4.149   7.958 -11.654
  431    HA   ILE  63           HA       ILE  63  -2.672   7.841  -9.284
  432    HB   ILE  63           HB       ILE  63  -1.754   8.088 -12.143
  433   HG12  ILE  63          HG12      ILE  63  -1.598   5.778 -10.194
  434   HG13  ILE  63          HG13      ILE  63  -2.911   5.996 -11.346
  435   HG21  ILE  63          HG21      ILE  63   0.354   8.433 -11.535
  436   HG22  ILE  63          HG22      ILE  63   0.290   7.084 -10.400
  437   HG23  ILE  63          HG23      ILE  63  -0.202   8.698  -9.883
  438   HD11  ILE  63          HD11      ILE  63  -0.477   4.671 -11.733
  439   HD12  ILE  63          HD12      ILE  63  -0.397   6.138 -12.709
  440   HD13  ILE  63          HD13      ILE  63  -1.730   5.003 -12.927
  441    H    GLU  64           H        GLU  64  -2.879  10.463 -11.675
  442    HA   GLU  64           HA       GLU  64  -1.079  12.193 -10.332
  443    HB2  GLU  64           HB2      GLU  64  -3.289  12.728 -12.323
  444    HB3  GLU  64           HB3      GLU  64  -2.220  13.984 -11.715
  445    HG2  GLU  64           HG2      GLU  64  -0.306  12.900 -12.677
  446    HG3  GLU  64           HG3      GLU  64  -1.281  11.513 -13.154
  447    H    LYS  65           H        LYS  65  -4.536  11.665 -10.123
  448    HA   LYS  65           HA       LYS  65  -5.251  13.935  -8.631
  449    HB2  LYS  65           HB2      LYS  65  -6.527  11.238  -8.989
  450    HB3  LYS  65           HB3      LYS  65  -7.283  12.529  -8.066
  451    HG2  LYS  65           HG2      LYS  65  -7.327  13.950 -10.022
  452    HG3  LYS  65           HG3      LYS  65  -6.474  12.722 -10.961
  453    HD2  LYS  65           HD2      LYS  65  -8.347  11.192 -10.684
  454    HD3  LYS  65           HD3      LYS  65  -9.194  12.379  -9.700
  455    HE2  LYS  65           HE2      LYS  65  -9.260  13.913 -11.601
  456    HE3  LYS  65           HE3      LYS  65  -8.389  12.736 -12.582
  457    HZ1  LYS  65           HZ1      LYS  65 -10.824  11.785 -11.317
  458    HZ2  LYS  65           HZ2      LYS  65 -10.216  11.485 -12.871
  459    HZ3  LYS  65           HZ3      LYS  65 -11.032  12.933 -12.546
  460    H    GLU  66           H        GLU  66  -4.600  10.587  -7.389
  461    HA   GLU  66           HA       GLU  66  -4.964  11.651  -4.695
  462    HB2  GLU  66           HB2      GLU  66  -4.270   8.779  -5.341
  463    HB3  GLU  66           HB3      GLU  66  -4.913   9.432  -3.851
  464    HG2  GLU  66           HG2      GLU  66  -6.386   9.359  -6.470
  465    HG3  GLU  66           HG3      GLU  66  -6.625   8.254  -5.120
  466    H    VAL  67           H        VAL  67  -2.329  11.454  -6.736
  467    HA   VAL  67           HA       VAL  67  -0.309  10.503  -5.056
  468    HB   VAL  67           HB       VAL  67  -0.067  11.065  -7.509
  469   HG11  VAL  67          HG11      VAL  67   0.450  13.225  -8.239
  470   HG12  VAL  67          HG12      VAL  67   0.661  13.829  -6.595
  471   HG13  VAL  67          HG13      VAL  67  -0.953  13.432  -7.191
  472   HG21  VAL  67          HG21      VAL  67   1.898  10.367  -6.524
  473   HG22  VAL  67          HG22      VAL  67   1.964  11.747  -5.428
  474   HG23  VAL  67          HG23      VAL  67   2.346  11.960  -7.136
  475    H    ASP  68           H        ASP  68  -1.901  13.624  -5.130
  476    HA   ASP  68           HA       ASP  68  -0.091  14.738  -3.139
  477    HB2  ASP  68           HB2      ASP  68  -2.515  15.856  -4.556
  478    HB3  ASP  68           HB3      ASP  68  -1.683  16.719  -3.264
  479    H    GLN  69           H        GLN  69  -2.654  12.676  -3.101
  480    HA   GLN  69           HA       GLN  69  -3.724  13.662  -0.547
  481    HB2  GLN  69           HB2      GLN  69  -4.866  11.609  -2.451
  482    HB3  GLN  69           HB3      GLN  69  -5.615  12.133  -0.950
  483    HG2  GLN  69           HG2      GLN  69  -5.075  13.862  -3.357
  484    HG3  GLN  69           HG3      GLN  69  -6.639  13.210  -2.873
  485   HE21  GLN  69          HE21      GLN  69  -7.057  13.728  -0.410
  486   HE22  GLN  69          HE22      GLN  69  -6.855  15.393  -0.002
  487    H    GLY  70           H        GLY  70  -1.171  12.065  -1.047
  488    HA2  GLY  70           HA2      GLY  70  -0.199  10.762   0.723
  489    HA3  GLY  70           HA3      GLY  70  -1.771  10.042   1.003
  490    H    LYS  71           H        LYS  71  -1.089  10.182  -2.299
  491    HA   LYS  71           HA       LYS  71   0.329   8.799  -3.646
  492    HB2  LYS  71           HB2      LYS  71   1.420   7.458  -2.032
  493    HB3  LYS  71           HB3      LYS  71  -0.099   6.788  -1.459
  494    HG2  LYS  71           HG2      LYS  71   1.097   5.113  -2.704
  495    HG3  LYS  71           HG3      LYS  71  -0.356   5.581  -3.588
  496    HD2  LYS  71           HD2      LYS  71   1.605   5.316  -5.072
  497    HD3  LYS  71           HD3      LYS  71   0.968   6.961  -5.085
  498    HE2  LYS  71           HE2      LYS  71   2.948   6.674  -3.041
  499    HE3  LYS  71           HE3      LYS  71   3.586   6.134  -4.588
  500    HZ1  LYS  71           HZ1      LYS  71   4.037   8.423  -4.445
  501    HZ2  LYS  71           HZ2      LYS  71   2.471   8.798  -3.922
  502    HZ3  LYS  71           HZ3      LYS  71   2.733   8.291  -5.514
  503    H    SER  72           H        SER  72  -0.419   7.754  -5.377
  504    HA   SER  72           HA       SER  72  -3.172   6.715  -5.313
  505    HB2  SER  72           HB2      SER  72  -2.824   9.021  -6.386
  506    HB3  SER  72           HB3      SER  72  -1.998   8.147  -7.669
  507    HG   SER  72           HG       SER  72  -4.293   8.455  -8.018
  508    H    GLY  73           H        GLY  73   0.035   6.619  -6.796
  509    HA2  GLY  73           HA2      GLY  73  -0.313   4.709  -8.742
  510    HA3  GLY  73           HA3      GLY  73   1.147   4.848  -7.761
  511    H    THR  74           H        THR  74   0.755   3.928  -5.428
  512    HA   THR  74           HA       THR  74  -0.126   1.217  -5.838
  513    HB   THR  74           HB       THR  74   0.748   1.292  -3.248
  514    HG1  THR  74           HG1      THR  74   2.335   2.783  -3.055
  515   HG21  THR  74          HG21      THR  74   2.578   0.112  -4.031
  516   HG22  THR  74          HG22      THR  74   2.729   1.105  -5.479
  517   HG23  THR  74          HG23      THR  74   1.429  -0.081  -5.354
  518    H    ARG  75           H        ARG  75  -0.922   3.955  -3.737
  519    HA   ARG  75           HA       ARG  75  -2.691   2.624  -2.014
  520    HB2  ARG  75           HB2      ARG  75  -1.679   4.888  -1.627
  521    HB3  ARG  75           HB3      ARG  75  -2.818   5.535  -2.794
  522    HG2  ARG  75           HG2      ARG  75  -4.680   4.914  -1.424
  523    HG3  ARG  75           HG3      ARG  75  -3.621   4.087  -0.285
  524    HD2  ARG  75           HD2      ARG  75  -2.544   6.221   0.248
  525    HD3  ARG  75           HD3      ARG  75  -3.617   7.042  -0.886
  526    HE   ARG  75           HE       ARG  75  -5.232   5.672   0.905
  527   HH11  ARG  75          HH11      ARG  75  -6.204   6.709   2.688
  528   HH12  ARG  75          HH12      ARG  75  -5.504   8.164   3.314
  529   HH21  ARG  75          HH21      ARG  75  -2.884   8.237   0.992
  530   HH22  ARG  75          HH22      ARG  75  -3.612   9.039   2.346
  531    H    GLU  76           H        GLU  76  -3.400   4.499  -4.973
  532    HA   GLU  76           HA       GLU  76  -6.198   4.294  -4.768
  533    HB2  GLU  76           HB2      GLU  76  -5.180   5.941  -6.245
  534    HB3  GLU  76           HB3      GLU  76  -4.453   4.667  -7.218
  535    HG2  GLU  76           HG2      GLU  76  -6.365   5.578  -8.345
  536    HG3  GLU  76           HG3      GLU  76  -6.700   3.927  -7.851
  537    H    LEU  77           H        LEU  77  -3.830   2.243  -6.429
  538    HA   LEU  77           HA       LEU  77  -5.697   0.527  -7.655
  539    HB2  LEU  77           HB2      LEU  77  -3.368   0.657  -8.361
  540    HB3  LEU  77           HB3      LEU  77  -2.846  -0.008  -6.826
  541    HG   LEU  77           HG       LEU  77  -3.980  -2.130  -7.362
  542   HD11  LEU  77          HD11      LEU  77  -5.734  -1.748  -8.774
  543   HD12  LEU  77          HD12      LEU  77  -4.521  -2.283  -9.938
  544   HD13  LEU  77          HD13      LEU  77  -4.849  -0.561  -9.736
  545   HD21  LEU  77          HD21      LEU  77  -1.579  -1.438  -8.096
  546   HD22  LEU  77          HD22      LEU  77  -2.268  -1.485  -9.720
  547   HD23  LEU  77          HD23      LEU  77  -2.293  -2.930  -8.707
  548    H    LEU  78           H        LEU  78  -4.007   0.282  -4.528
  549    HA   LEU  78           HA       LEU  78  -5.008  -2.271  -3.846
  550    HB2  LEU  78           HB2      LEU  78  -4.036  -0.005  -2.096
  551    HB3  LEU  78           HB3      LEU  78  -4.394  -1.616  -1.494
  552    HG   LEU  78           HG       LEU  78  -2.278  -0.978  -3.557
  553   HD11  LEU  78          HD11      LEU  78  -1.615  -0.048  -1.456
  554   HD12  LEU  78          HD12      LEU  78  -0.706  -1.538  -1.715
  555   HD13  LEU  78          HD13      LEU  78  -2.075  -1.521  -0.602
  556   HD21  LEU  78          HD21      LEU  78  -1.920  -3.464  -2.212
  557   HD22  LEU  78          HD22      LEU  78  -2.166  -3.162  -3.931
  558   HD23  LEU  78          HD23      LEU  78  -3.553  -3.410  -2.872
  559    H    TRP  79           H        TRP  79  -6.242   0.986  -3.271
  560    HA   TRP  79           HA       TRP  79  -8.477   0.046  -1.704
  561    HB2  TRP  79           HB2      TRP  79  -7.601   2.750  -2.669
  562    HB3  TRP  79           HB3      TRP  79  -9.195   2.515  -1.960
  563    HD1  TRP  79           HD1      TRP  79  -5.564   2.901  -1.041
  564    HE1  TRP  79           HE1      TRP  79  -5.321   2.880   1.521
  565    HE3  TRP  79           HE3      TRP  79 -10.290   1.406   0.210
  566    HZ2  TRP  79           HZ2      TRP  79  -6.923   2.303   3.776
  567    HZ3  TRP  79           HZ3      TRP  79 -10.855   1.145   2.590
  568    HH2  TRP  79           HH2      TRP  79  -9.204   1.584   4.335
  569    H    SER  80           H        SER  80  -7.914   0.075  -4.989
  570    HA   SER  80           HA       SER  80 -10.302   1.051  -6.075
  571    HB2  SER  80           HB2      SER  80  -8.426  -1.088  -7.083
  572    HB3  SER  80           HB3      SER  80  -9.784  -0.465  -8.021
  573    HG   SER  80           HG       SER  80  -7.885   1.300  -6.909
  574    H    TRP  81           H        TRP  81  -9.561  -2.197  -4.822
  575    HA   TRP  81           HA       TRP  81 -12.189  -3.143  -5.620
  576    HB2  TRP  81           HB2      TRP  81  -9.818  -4.431  -4.274
  577    HB3  TRP  81           HB3      TRP  81 -11.388  -5.234  -4.311
  578    HD1  TRP  81           HD1      TRP  81  -8.354  -4.557  -6.418
  579    HE1  TRP  81           HE1      TRP  81  -8.642  -5.659  -8.726
  580    HE3  TRP  81           HE3      TRP  81 -13.304  -5.801  -6.111
  581    HZ2  TRP  81           HZ2      TRP  81 -10.696  -6.895 -10.220
  582    HZ3  TRP  81           HZ3      TRP  81 -14.355  -6.942  -8.021
  583    HH2  TRP  81           HH2      TRP  81 -13.076  -7.476 -10.032
  584    H    ALA  82           H        ALA  82 -10.815  -3.966  -2.497
  585    HA   ALA  82           HA       ALA  82 -13.213  -2.827  -1.220
  586    HB1  ALA  82           HB1      ALA  82 -13.378  -5.016  -0.616
  587    HB2  ALA  82           HB2      ALA  82 -12.310  -4.477   0.681
  588    HB3  ALA  82           HB3      ALA  82 -11.640  -5.297  -0.732
  589    H    GLN  83           H        GLN  83 -10.270  -3.869   0.349
  590    HA   GLN  83           HA       GLN  83  -9.768  -1.103   1.233
  591    HB2  GLN  83           HB2      GLN  83  -9.227  -3.751   2.608
  592    HB3  GLN  83           HB3      GLN  83  -8.595  -2.210   3.181
  593    HG2  GLN  83           HG2      GLN  83 -10.792  -1.380   3.599
  594    HG3  GLN  83           HG3      GLN  83 -11.526  -2.776   2.811
  595   HE21  GLN  83          HE21      GLN  83 -11.324  -1.514   5.669
  596   HE22  GLN  83          HE22      GLN  83 -11.129  -2.907   6.669
  597    H    LYS  84           H        LYS  84  -8.104  -4.202   0.718
  598    HA   LYS  84           HA       LYS  84  -6.066  -2.777  -0.837
  599    HB2  LYS  84           HB2      LYS  84  -4.801  -3.165   1.090
  600    HB3  LYS  84           HB3      LYS  84  -5.633  -4.671   1.457
  601    HG2  LYS  84           HG2      LYS  84  -4.375  -5.878  -0.084
  602    HG3  LYS  84           HG3      LYS  84  -3.870  -4.434  -0.950
  603    HD2  LYS  84           HD2      LYS  84  -2.012  -5.311   0.297
  604    HD3  LYS  84           HD3      LYS  84  -2.512  -3.786   1.021
  605    HE2  LYS  84           HE2      LYS  84  -1.991  -5.612   2.651
  606    HE3  LYS  84           HE3      LYS  84  -3.600  -4.905   2.814
  607    HZ1  LYS  84           HZ1      LYS  84  -3.154  -7.517   2.730
  608    HZ2  LYS  84           HZ2      LYS  84  -3.391  -7.237   1.079
  609    HZ3  LYS  84           HZ3      LYS  84  -4.601  -6.816   2.194
  610    H    ASN  85           H        ASN  85  -7.618  -5.824  -0.011
  611    HA   ASN  85           HA       ASN  85  -8.054  -7.748  -1.128
  612    HB2  ASN  85           HB2      ASN  85  -9.424  -5.921  -2.352
  613    HB3  ASN  85           HB3      ASN  85  -8.253  -6.134  -3.652
  614   HD21  ASN  85          HD21      ASN  85  -9.471  -7.125  -5.159
  615   HD22  ASN  85          HD22      ASN  85 -10.268  -8.640  -4.935
  616    H    LYS  86           H        LYS  86  -5.298  -7.099  -0.921
  617    HA   LYS  86           HA       LYS  86  -4.268  -8.685  -3.145
  618    HB2  LYS  86           HB2      LYS  86  -3.610  -5.895  -2.567
  619    HB3  LYS  86           HB3      LYS  86  -2.188  -6.926  -2.579
  620    HG2  LYS  86           HG2      LYS  86  -2.273  -6.262  -4.762
  621    HG3  LYS  86           HG3      LYS  86  -3.185  -7.772  -4.848
  622    HD2  LYS  86           HD2      LYS  86  -5.158  -5.998  -4.271
  623    HD3  LYS  86           HD3      LYS  86  -4.070  -4.990  -5.229
  624    HE2  LYS  86           HE2      LYS  86  -5.302  -7.621  -6.040
  625    HE3  LYS  86           HE3      LYS  86  -5.689  -6.026  -6.684
  626    HZ1  LYS  86           HZ1      LYS  86  -3.803  -5.968  -7.925
  627    HZ2  LYS  86           HZ2      LYS  86  -4.042  -7.646  -7.909
  628    HZ3  LYS  86           HZ3      LYS  86  -2.914  -6.938  -6.859
  629    H    THR  87           H        THR  87  -1.972  -9.484  -2.555
  630    HA   THR  87           HA       THR  87  -1.755  -9.761   0.367
  631    HB   THR  87           HB       THR  87  -1.005 -12.067   0.127
  632    HG1  THR  87           HG1      THR  87  -1.490 -12.987  -2.108
  633   HG21  THR  87          HG21      THR  87  -3.393 -11.674   0.465
  634   HG22  THR  87          HG22      THR  87  -3.126 -13.105  -0.532
  635   HG23  THR  87          HG23      THR  87  -3.635 -11.589  -1.279
  636    H    ILE  88           H        ILE  88   0.394 -10.285   1.133
  637    HA   ILE  88           HA       ILE  88   2.356  -8.604   0.064
  638    HB   ILE  88           HB       ILE  88   2.337 -10.692   2.198
  639   HG12  ILE  88          HG12      ILE  88   3.188  -8.679   3.509
  640   HG13  ILE  88          HG13      ILE  88   2.912  -7.729   2.056
  641   HG21  ILE  88          HG21      ILE  88   4.780  -9.986   2.642
  642   HG22  ILE  88          HG22      ILE  88   4.801  -9.581   0.925
  643   HG23  ILE  88          HG23      ILE  88   4.452 -11.232   1.436
  644   HD11  ILE  88          HD11      ILE  88   1.092  -7.547   3.680
  645   HD12  ILE  88          HD12      ILE  88   0.813  -9.284   3.550
  646   HD13  ILE  88          HD13      ILE  88   0.552  -8.240   2.151
  647    H    GLY  89           H        GLY  89   1.926 -12.117  -0.248
  648    HA2  GLY  89           HA2      GLY  89   4.329 -12.651  -1.616
  649    HA3  GLY  89           HA3      GLY  89   2.869 -13.631  -1.703
  650    H    ASP  90           H        ASP  90   1.145 -11.691  -2.825
  651    HA   ASP  90           HA       ASP  90   1.696 -12.009  -5.573
  652    HB2  ASP  90           HB2      ASP  90  -0.584 -11.796  -4.652
  653    HB3  ASP  90           HB3      ASP  90  -0.257 -10.114  -4.252
  654    H    LEU  91           H        LEU  91   1.935  -9.174  -3.451
  655    HA   LEU  91           HA       LEU  91   2.845  -7.444  -5.556
  656    HB2  LEU  91           HB2      LEU  91   1.993  -7.157  -2.851
  657    HB3  LEU  91           HB3      LEU  91   3.564  -6.400  -3.011
  658    HG   LEU  91           HG       LEU  91   1.962  -4.687  -3.366
  659   HD11  LEU  91          HD11      LEU  91   2.714  -3.816  -5.329
  660   HD12  LEU  91          HD12      LEU  91   2.507  -5.327  -6.217
  661   HD13  LEU  91          HD13      LEU  91   3.883  -5.123  -5.133
  662   HD21  LEU  91          HD21      LEU  91  -0.014  -5.988  -3.732
  663   HD22  LEU  91          HD22      LEU  91   0.612  -6.611  -5.261
  664   HD23  LEU  91          HD23      LEU  91   0.191  -4.903  -5.108
  665    H    LEU  92           H        LEU  92   4.361  -9.598  -3.314
  666    HA   LEU  92           HA       LEU  92   6.921  -8.493  -3.127
  667    HB2  LEU  92           HB2      LEU  92   6.133 -10.349  -1.738
  668    HB3  LEU  92           HB3      LEU  92   6.100 -11.399  -3.140
  669    HG   LEU  92           HG       LEU  92   8.557 -11.182  -3.340
  670   HD11  LEU  92          HD11      LEU  92   8.125  -9.329  -1.055
  671   HD12  LEU  92          HD12      LEU  92   9.256  -9.223  -2.405
  672   HD13  LEU  92          HD13      LEU  92   9.585 -10.320  -1.064
  673   HD21  LEU  92          HD21      LEU  92   7.538 -13.048  -2.110
  674   HD22  LEU  92          HD22      LEU  92   7.616 -12.101  -0.623
  675   HD23  LEU  92          HD23      LEU  92   9.103 -12.590  -1.438
  676    H    GLN  93           H        GLN  93   5.539 -10.654  -5.559
  677    HA   GLN  93           HA       GLN  93   7.894 -11.151  -7.018
  678    HB2  GLN  93           HB2      GLN  93   4.987 -11.098  -7.845
  679    HB3  GLN  93           HB3      GLN  93   6.282 -11.649  -8.900
  680    HG2  GLN  93           HG2      GLN  93   6.794 -13.466  -7.450
  681    HG3  GLN  93           HG3      GLN  93   5.712 -12.848  -6.201
  682   HE21  GLN  93          HE21      GLN  93   3.570 -13.280  -6.310
  683   HE22  GLN  93          HE22      GLN  93   2.852 -14.296  -7.511
  684    H    VAL  94           H        VAL  94   5.443  -8.630  -7.268
  685    HA   VAL  94           HA       VAL  94   6.546  -7.335  -9.551
  686    HB   VAL  94           HB       VAL  94   4.652  -6.284  -7.441
  687   HG11  VAL  94          HG11      VAL  94   4.169  -4.456  -8.823
  688   HG12  VAL  94          HG12      VAL  94   4.985  -5.177 -10.211
  689   HG13  VAL  94          HG13      VAL  94   5.928  -4.574  -8.849
  690   HG21  VAL  94          HG21      VAL  94   3.124  -7.577  -8.399
  691   HG22  VAL  94          HG22      VAL  94   4.311  -8.162  -9.564
  692   HG23  VAL  94          HG23      VAL  94   3.372  -6.713  -9.916
  693    H    LEU  95           H        LEU  95   6.839  -6.886  -6.061
  694    HA   LEU  95           HA       LEU  95   8.303  -4.489  -6.032
  695    HB2  LEU  95           HB2      LEU  95   8.306  -6.830  -4.123
  696    HB3  LEU  95           HB3      LEU  95   9.135  -5.321  -3.798
  697    HG   LEU  95           HG       LEU  95   6.157  -5.543  -4.248
  698   HD11  LEU  95          HD11      LEU  95   6.204  -6.554  -2.236
  699   HD12  LEU  95          HD12      LEU  95   6.415  -4.905  -1.646
  700   HD13  LEU  95          HD13      LEU  95   7.817  -5.955  -1.849
  701   HD21  LEU  95          HD21      LEU  95   7.062  -3.294  -2.712
  702   HD22  LEU  95          HD22      LEU  95   6.120  -3.328  -4.201
  703   HD23  LEU  95          HD23      LEU  95   7.882  -3.337  -4.271
  704    H    GLN  96           H        GLN  96   9.331  -7.857  -6.261
  705    HA   GLN  96           HA       GLN  96  12.107  -7.424  -6.088
  706    HB2  GLN  96           HB2      GLN  96  10.966  -9.631  -5.842
  707    HB3  GLN  96           HB3      GLN  96  10.676  -9.636  -7.576
  708    HG2  GLN  96           HG2      GLN  96  12.578 -11.015  -7.046
  709    HG3  GLN  96           HG3      GLN  96  13.097  -9.604  -7.970
  710   HE21  GLN  96          HE21      GLN  96  14.962  -8.861  -7.280
  711   HE22  GLN  96          HE22      GLN  96  15.495  -8.796  -5.637
  712    H    GLU  97           H        GLU  97   9.892  -7.476  -8.848
  713    HA   GLU  97           HA       GLU  97  11.818  -7.335 -10.889
  714    HB2  GLU  97           HB2      GLU  97   9.475  -7.912 -11.316
  715    HB3  GLU  97           HB3      GLU  97   8.975  -6.290 -10.855
  716    HG2  GLU  97           HG2      GLU  97  10.133  -5.356 -12.761
  717    HG3  GLU  97           HG3      GLU  97  10.748  -6.945 -13.197
  718    H    MET  98           H        MET  98  10.020  -4.744  -9.239
  719    HA   MET  98           HA       MET  98  11.317  -2.650 -10.665
  720    HB2  MET  98           HB2      MET  98   9.687  -2.645  -8.133
  721    HB3  MET  98           HB3      MET  98  10.339  -1.183  -8.861
  722    HG2  MET  98           HG2      MET  98   8.368  -3.088 -10.105
  723    HG3  MET  98           HG3      MET  98   8.039  -1.463  -9.505
  724    HE1  MET  98           HE1      MET  98   9.226   0.553 -10.259
  725    HE2  MET  98           HE2      MET  98   9.501   0.912 -11.963
  726    HE3  MET  98           HE3      MET  98  10.796   0.219 -10.989
  727    H    GLY  99           H        GLY  99  11.941  -4.214  -7.559
  728    HA2  GLY  99           HA2      GLY  99  14.168  -4.339  -6.676
  729    HA3  GLY  99           HA3      GLY  99  14.548  -2.841  -7.514
  730    H    HIS 100           H        HIS 100  11.752  -3.535  -5.476
  731    HA   HIS 100           HA       HIS 100  12.161  -1.118  -3.973
  732    HB2  HIS 100           HB2      HIS 100  10.104  -3.302  -3.955
  733    HB3  HIS 100           HB3      HIS 100  10.144  -2.104  -2.668
  734    HD2  HIS 100           HD2      HIS 100   8.687   0.066  -3.194
  735    HE1  HIS 100           HE1      HIS 100   8.472  -0.285  -7.386
  736    H    ARG 101           H        ARG 101  14.204  -1.558  -2.985
  737    HA   ARG 101           HA       ARG 101  14.729  -3.725  -1.274
  738    HB2  ARG 101           HB2      ARG 101  15.870  -0.935  -1.364
  739    HB3  ARG 101           HB3      ARG 101  16.512  -2.212  -0.338
  740    HG2  ARG 101           HG2      ARG 101  16.316  -2.392  -3.340
  741    HG3  ARG 101           HG3      ARG 101  17.760  -1.884  -2.460
  742    HD2  ARG 101           HD2      ARG 101  17.727  -4.064  -1.265
  743    HD3  ARG 101           HD3      ARG 101  16.381  -4.561  -2.291
  744    HE   ARG 101           HE       ARG 101  18.497  -3.726  -3.928
  745   HH11  ARG 101          HH11      ARG 101  19.836  -5.251  -4.966
  746   HH12  ARG 101          HH12      ARG 101  19.925  -6.867  -4.352
  747   HH21  ARG 101          HH21      ARG 101  17.686  -6.295  -1.721
  748   HH22  ARG 101          HH22      ARG 101  18.698  -7.465  -2.502
  749    H    ARG 102           H        ARG 102  13.400  -0.504  -0.590
  750    HA   ARG 102           HA       ARG 102  13.379  -0.730   2.221
  751    HB2  ARG 102           HB2      ARG 102  13.104   1.422   1.069
  752    HB3  ARG 102           HB3      ARG 102  11.548   0.893   0.442
  753    HG2  ARG 102           HG2      ARG 102  11.165   2.339   2.306
  754    HG3  ARG 102           HG3      ARG 102  10.731   0.692   2.776
  755    HD2  ARG 102           HD2      ARG 102  11.955   1.756   4.569
  756    HD3  ARG 102           HD3      ARG 102  12.921   0.453   3.878
  757    HE   ARG 102           HE       ARG 102  13.553   2.924   2.646
  758   HH11  ARG 102          HH11      ARG 102  15.524   3.953   3.151
  759   HH12  ARG 102          HH12      ARG 102  16.371   3.514   4.598
  760   HH21  ARG 102          HH21      ARG 102  14.009   1.128   5.593
  761   HH22  ARG 102          HH22      ARG 102  15.509   1.901   5.991
  762    H    ALA 103           H        ALA 103  11.011  -1.579  -0.239
  763    HA   ALA 103           HA       ALA 103   8.870  -2.234   1.460
  764    HB1  ALA 103           HB1      ALA 103   9.485  -3.506  -1.206
  765    HB2  ALA 103           HB2      ALA 103   8.710  -1.933  -1.008
  766    HB3  ALA 103           HB3      ALA 103   7.915  -3.389  -0.412
  767    H    ILE 104           H        ILE 104  11.602  -4.120   0.262
  768    HA   ILE 104           HA       ILE 104  10.808  -6.642   1.227
  769    HB   ILE 104           HB       ILE 104  13.586  -5.522   0.782
  770   HG12  ILE 104          HG12      ILE 104  12.213  -5.600  -1.244
  771   HG13  ILE 104          HG13      ILE 104  13.500  -6.798  -1.319
  772   HG21  ILE 104          HG21      ILE 104  14.493  -7.410   1.529
  773   HG22  ILE 104          HG22      ILE 104  13.390  -8.390   0.561
  774   HG23  ILE 104          HG23      ILE 104  12.908  -7.848   2.169
  775   HD11  ILE 104          HD11      ILE 104  10.577  -7.156  -1.200
  776   HD12  ILE 104          HD12      ILE 104  11.553  -8.320  -0.302
  777   HD13  ILE 104          HD13      ILE 104  11.810  -8.104  -2.035
  778    H    HIS 105           H        HIS 105  12.725  -4.050   2.701
  779    HA   HIS 105           HA       HIS 105  13.419  -5.373   5.075
  780    HB2  HIS 105           HB2      HIS 105  14.506  -3.310   4.331
  781    HB3  HIS 105           HB3      HIS 105  13.009  -2.416   4.567
  782    HD2  HIS 105           HD2      HIS 105  12.831  -1.227   6.963
  783    HE1  HIS 105           HE1      HIS 105  15.765  -3.456   9.011
  784    H    LEU 106           H        LEU 106  10.645  -3.215   4.393
  785    HA   LEU 106           HA       LEU 106   9.588  -3.608   7.047
  786    HB2  LEU 106           HB2      LEU 106   9.171  -1.754   4.936
  787    HB3  LEU 106           HB3      LEU 106   7.619  -2.457   5.352
  788    HG   LEU 106           HG       LEU 106   7.919  -1.796   7.692
  789   HD11  LEU 106          HD11      LEU 106  10.088   0.027   7.459
  790   HD12  LEU 106          HD12      LEU 106  10.638  -1.564   6.933
  791   HD13  LEU 106          HD13      LEU 106   9.923  -1.362   8.532
  792   HD21  LEU 106          HD21      LEU 106   8.283   0.385   5.649
  793   HD22  LEU 106          HD22      LEU 106   7.922   0.693   7.348
  794   HD23  LEU 106          HD23      LEU 106   6.777  -0.208   6.352
  795    H    ILE 107           H        ILE 107   9.181  -5.240   4.032
  796    HA   ILE 107           HA       ILE 107   6.574  -6.244   4.381
  797    HB   ILE 107           HB       ILE 107   8.194  -6.372   2.311
  798   HG12  ILE 107          HG12      ILE 107   6.840  -8.586   1.686
  799   HG13  ILE 107          HG13      ILE 107   5.954  -8.131   3.137
  800   HG21  ILE 107          HG21      ILE 107   8.669  -9.052   3.607
  801   HG22  ILE 107          HG22      ILE 107   9.880  -7.803   3.312
  802   HG23  ILE 107          HG23      ILE 107   9.108  -8.623   1.954
  803   HD11  ILE 107          HD11      ILE 107   5.526  -5.922   2.162
  804   HD12  ILE 107          HD12      ILE 107   4.884  -7.232   1.171
  805   HD13  ILE 107          HD13      ILE 107   6.377  -6.420   0.701
  806    H    THR 108           H        THR 108   9.525  -7.018   5.933
  807    HA   THR 108           HA       THR 108   9.085  -9.670   6.736
  808    HB   THR 108           HB       THR 108  10.521  -7.743   8.526
  809    HG1  THR 108           HG1      THR 108  11.556  -7.062   6.782
  810   HG21  THR 108          HG21      THR 108  10.333 -10.293   8.855
  811   HG22  THR 108          HG22      THR 108  11.931  -9.558   8.982
  812   HG23  THR 108          HG23      THR 108  11.466 -10.409   7.508
  813    H    ASN 109           H        ASN 109   7.470  -6.820   7.669
  814    HA   ASN 109           HA       ASN 109   6.846  -7.503  10.364
  815    HB2  ASN 109           HB2      ASN 109   5.689  -5.551   8.399
  816    HB3  ASN 109           HB3      ASN 109   4.904  -5.833   9.951
  817   HD21  ASN 109          HD21      ASN 109   7.450  -4.279   8.308
  818   HD22  ASN 109          HD22      ASN 109   8.188  -3.536   9.686
  819    H    TYR 110           H        TYR 110   5.502  -8.453   7.300
  820    HA   TYR 110           HA       TYR 110   2.974  -9.325   8.317
  821    HB2  TYR 110           HB2      TYR 110   3.181  -8.825   5.956
  822    HB3  TYR 110           HB3      TYR 110   4.461 -10.020   5.774
  823    HD1  TYR 110           HD1      TYR 110   0.831  -9.646   6.521
  824    HD2  TYR 110           HD2      TYR 110   3.955 -12.261   5.282
  825    HE1  TYR 110           HE1      TYR 110  -0.832 -11.365   5.962
  826    HE2  TYR 110           HE2      TYR 110   2.294 -13.980   4.712
  827    HH   TYR 110           HH       TYR 110  -0.331 -14.389   5.710
  828    H    GLY 111           H        GLY 111   2.496 -11.151   9.387
  829    HA2  GLY 111           HA2      GLY 111   4.027 -13.567   9.005
  830    HA3  GLY 111           HA3      GLY 111   4.267 -12.822  10.576
  831    H    ALA 112           H        ALA 112   1.540 -13.641   8.422
  832    HA   ALA 112           HA       ALA 112   0.296 -15.112  10.608
  833    HB1  ALA 112           HB1      ALA 112  -1.100 -12.832   9.204
  834    HB2  ALA 112           HB2      ALA 112  -0.584 -12.858  10.890
  835    HB3  ALA 112           HB3      ALA 112  -1.852 -13.952  10.340
  836    H    VAL 113           H        VAL 113  -1.334 -16.593   9.899
  837    HA   VAL 113           HA       VAL 113  -1.011 -17.320   7.085
  838    HB   VAL 113           HB       VAL 113  -2.356 -18.886   9.299
  839   HG11  VAL 113          HG11      VAL 113  -2.016 -20.806   7.747
  840   HG12  VAL 113          HG12      VAL 113  -1.516 -19.655   6.508
  841   HG13  VAL 113          HG13      VAL 113  -3.156 -19.598   7.157
  842   HG21  VAL 113          HG21      VAL 113  -0.385 -19.797   9.898
  843   HG22  VAL 113          HG22      VAL 113   0.293 -18.325   9.201
  844   HG23  VAL 113          HG23      VAL 113   0.232 -19.805   8.244
  845    H    LEU 114           H        LEU 114  -2.340 -15.950   5.997
  846    HA   LEU 114           HA       LEU 114  -5.224 -16.293   6.444
  847    HB2  LEU 114           HB2      LEU 114  -3.833 -13.698   5.752
  848    HB3  LEU 114           HB3      LEU 114  -5.570 -13.926   5.814
  849    HG   LEU 114           HG       LEU 114  -3.703 -14.180   8.178
  850   HD11  LEU 114          HD11      LEU 114  -5.514 -12.096   8.570
  851   HD12  LEU 114          HD12      LEU 114  -4.916 -11.889   6.924
  852   HD13  LEU 114          HD13      LEU 114  -3.781 -11.964   8.271
  853   HD21  LEU 114          HD21      LEU 114  -5.529 -15.562   8.643
  854   HD22  LEU 114          HD22      LEU 114  -6.672 -14.474   7.855
  855   HD23  LEU 114          HD23      LEU 114  -5.950 -14.026   9.401
  856    H    SER 115           H        SER 115  -6.519 -15.962   4.477
  857    HA   SER 115           HA       SER 115  -4.916 -16.205   2.018
  858    HB2  SER 115           HB2      SER 115  -7.378 -17.825   2.713
  859    HB3  SER 115           HB3      SER 115  -6.527 -17.873   1.169
  860    HG   SER 115           HG       SER 115  -4.756 -18.250   3.122
  861    HA   PRO 116           HA       PRO 116  -8.163 -12.826   1.610
  862    HB2  PRO 116           HB2      PRO 116  -5.844 -11.346   0.535
  863    HB3  PRO 116           HB3      PRO 116  -7.023 -10.851   1.753
  864    HG2  PRO 116           HG2      PRO 116  -4.518 -11.444   2.448
  865    HG3  PRO 116           HG3      PRO 116  -5.885 -11.912   3.480
  866    HD2  PRO 116           HD2      PRO 116  -4.335 -13.587   1.520
  867    HD3  PRO 116           HD3      PRO 116  -4.834 -13.980   3.181
  868    H    SER 117           H        SER 117  -9.057 -12.045  -0.349
  869    HA   SER 117           HA       SER 117  -8.747 -13.698  -2.599
  870    HB2  SER 117           HB2      SER 117  -9.996 -10.942  -2.401
  871    HB3  SER 117           HB3      SER 117 -10.209 -12.060  -3.749
  872    HG   SER 117           HG       SER 117 -11.895 -12.075  -2.084
  873    H    GLU 118           H        GLU 118  -7.709 -13.400  -4.572
  874    HA   GLU 118           HA       GLU 118  -5.821 -11.138  -4.692
  875    HB2  GLU 118           HB2      GLU 118  -5.367 -14.030  -5.445
  876    HB3  GLU 118           HB3      GLU 118  -4.286 -12.729  -5.921
  877    HG2  GLU 118           HG2      GLU 118  -3.732 -12.264  -3.644
  878    HG3  GLU 118           HG3      GLU 118  -4.969 -13.380  -3.064
  879    H    LYS 119           H        LYS 119  -5.729 -10.027  -6.573
  880    HA   LYS 119           HA       LYS 119  -7.140 -11.141  -8.906
  881    HB2  LYS 119           HB2      LYS 119  -7.178  -8.255  -7.995
  882    HB3  LYS 119           HB3      LYS 119  -7.934  -8.875  -9.454
  883    HG2  LYS 119           HG2      LYS 119  -8.679  -9.666  -6.643
  884    HG3  LYS 119           HG3      LYS 119  -9.541  -8.491  -7.637
  885    HD2  LYS 119           HD2      LYS 119  -9.988 -10.255  -9.298
  886    HD3  LYS 119           HD3      LYS 119  -9.165 -11.422  -8.259
  887    HE2  LYS 119           HE2      LYS 119 -10.810 -10.997  -6.492
  888    HE3  LYS 119           HE3      LYS 119 -11.634  -9.843  -7.540
  889    HZ1  LYS 119           HZ1      LYS 119 -12.178 -11.596  -9.057
  890    HZ2  LYS 119           HZ2      LYS 119 -12.674 -12.064  -7.509
  891    HZ3  LYS 119           HZ3      LYS 119 -11.266 -12.720  -8.181
  892    H    SER 120           H        SER 120  -6.011 -11.080 -10.780
  893    HA   SER 120           HA       SER 120  -3.734  -9.245 -10.986
  894    HB2  SER 120           HB2      SER 120  -3.622 -12.208 -11.610
  895    HB3  SER 120           HB3      SER 120  -2.334 -11.050 -11.938
  896    HG   SER 120           HG       SER 120  -3.053 -10.799  -9.387
  897    H    TYR 121           H        TYR 121  -3.388  -8.425 -13.018
  898    HA   TYR 121           HA       TYR 121  -5.103  -9.470 -15.172
  899    HB2  TYR 121           HB2      TYR 121  -4.515  -6.566 -14.555
  900    HB3  TYR 121           HB3      TYR 121  -5.339  -7.130 -16.002
  901    HD1  TYR 121           HD1      TYR 121  -5.680  -6.280 -12.514
  902    HD2  TYR 121           HD2      TYR 121  -7.568  -8.269 -15.768
  903    HE1  TYR 121           HE1      TYR 121  -7.828  -6.188 -11.319
  904    HE2  TYR 121           HE2      TYR 121  -9.720  -8.179 -14.582
  905    HH   TYR 121           HH       TYR 121 -10.681  -6.488 -12.645
  906    H    GLN 122           H        GLN 122  -2.285  -7.380 -14.527
  907    HA   GLN 122           HA       GLN 122  -0.320  -7.066 -15.613
  908    HB2  GLN 122           HB2      GLN 122  -0.897  -9.957 -15.913
  909    HB3  GLN 122           HB3      GLN 122   0.356  -9.312 -16.959
  910    HG2  GLN 122           HG2      GLN 122   1.426 -10.140 -15.023
  911    HG3  GLN 122           HG3      GLN 122   1.460  -8.381 -14.912
  912   HE21  GLN 122          HE21      GLN 122   1.248  -7.803 -12.877
  913   HE22  GLN 122          HE22      GLN 122   0.142  -8.477 -11.736
  914    H    GLU 123           H        GLU 123   0.494  -8.306 -18.166
  915    HA   GLU 123           HA       GLU 123  -0.500  -6.365 -19.941
  916    HB2  GLU 123           HB2      GLU 123   1.028  -8.925 -20.415
  917    HB3  GLU 123           HB3      GLU 123   0.624  -7.802 -21.704
  918    HG2  GLU 123           HG2      GLU 123   1.942  -6.075 -20.709
  919    HG3  GLU 123           HG3      GLU 123   2.208  -7.044 -19.262
  920    H    GLY 124           H        GLY 124  -1.371  -9.748 -19.424
  921    HA2  GLY 124           HA2      GLY 124  -3.995  -9.648 -20.049
  922    HA3  GLY 124           HA3      GLY 124  -3.239  -9.762 -21.630
  Start of MODEL   19
    1    H1   SER   1           HT1      SER   1 -20.519   0.809  20.505
    2    H2   SER   1           HT2      SER   1 -21.246   2.322  20.288
    3    H3   SER   1           HT3      SER   1 -22.193   0.982  20.699
    4    HA   SER   1           HA       SER   1 -21.917   2.333  22.632
    5    HB2  SER   1           HB2      SER   1 -20.035   0.346  23.538
    6    HB3  SER   1           HB3      SER   1 -21.767   0.460  23.861
    7    HG   SER   1           HG       SER   1 -21.401  -0.354  21.348
    8    H    GLU   2           H        GLU   2 -19.386   2.453  20.554
    9    HA   GLU   2           HA       GLU   2 -17.914   4.263  22.279
   10    HB2  GLU   2           HB2      GLU   2 -15.742   3.199  21.837
   11    HB3  GLU   2           HB3      GLU   2 -16.813   2.129  22.730
   12    HG2  GLU   2           HG2      GLU   2 -17.338   0.943  20.644
   13    HG3  GLU   2           HG3      GLU   2 -16.219   1.995  19.779
   14    H    PHE   3           H        PHE   3 -16.308   5.535  21.069
   15    HA   PHE   3           HA       PHE   3 -16.899   5.634  18.187
   16    HB2  PHE   3           HB2      PHE   3 -16.564   7.993  20.057
   17    HB3  PHE   3           HB3      PHE   3 -16.717   8.107  18.307
   18    HD1  PHE   3           HD1      PHE   3 -18.460   7.749  21.446
   19    HD2  PHE   3           HD2      PHE   3 -18.854   7.444  17.218
   20    HE1  PHE   3           HE1      PHE   3 -20.909   7.842  21.670
   21    HE2  PHE   3           HE2      PHE   3 -21.303   7.536  17.435
   22    HZ   PHE   3           HZ       PHE   3 -22.333   7.737  19.665
   23    H    GLY   4           H        GLY   4 -15.189   6.234  16.828
   24    HA2  GLY   4           HA2      GLY   4 -12.673   7.138  17.730
   25    HA3  GLY   4           HA3      GLY   4 -12.635   5.387  17.572
   26    H    SER   5           H        SER   5 -10.895   6.457  16.011
   27    HA   SER   5           HA       SER   5 -12.149   6.488  13.351
   28    HB2  SER   5           HB2      SER   5  -9.833   8.211  14.272
   29    HB3  SER   5           HB3      SER   5 -10.431   8.118  12.614
   30    HG   SER   5           HG       SER   5 -12.465   8.616  14.300
   31    H    MET   6           H        MET   6 -10.914   5.561  11.662
   32    HA   MET   6           HA       MET   6  -8.713   3.846  12.605
   33    HB2  MET   6           HB2      MET   6 -10.708   3.321  10.392
   34    HB3  MET   6           HB3      MET   6  -9.356   2.274  10.797
   35    HG2  MET   6           HG2      MET   6 -10.305   1.857  12.989
   36    HG3  MET   6           HG3      MET   6 -11.637   2.955  12.639
   37    HE1  MET   6           HE1      MET   6 -12.440   0.766  13.788
   38    HE2  MET   6           HE2      MET   6 -12.881  -0.708  12.928
   39    HE3  MET   6           HE3      MET   6 -13.871   0.740  12.760
   40    H    ALA   7           H        ALA   7  -6.850   3.759  11.436
   41    HA   ALA   7           HA       ALA   7  -5.176   4.456  10.079
   42    HB1  ALA   7           HB1      ALA   7  -5.575   4.519   7.756
   43    HB2  ALA   7           HB2      ALA   7  -7.256   5.008   7.979
   44    HB3  ALA   7           HB3      ALA   7  -6.747   3.375   8.407
   45    H    GLY   8           H        GLY   8  -5.839   6.523   7.861
   46    HA2  GLY   8           HA2      GLY   8  -6.046   8.834   7.663
   47    HA3  GLY   8           HA3      GLY   8  -6.390   8.924   9.384
   48    H    ASN   9           H        ASN   9  -3.676   7.089   9.061
   49    HA   ASN   9           HA       ASN   9  -1.745   9.213   8.762
   50    HB2  ASN   9           HB2      ASN   9  -2.703   9.106  11.236
   51    HB3  ASN   9           HB3      ASN   9  -1.570   7.766  11.372
   52   HD21  ASN   9          HD21      ASN   9  -1.190   9.880  12.965
   53   HD22  ASN   9          HD22      ASN   9   0.178  10.801  12.453
   54    H    CYS  10           H        CYS  10   0.515   8.335   9.058
   55    HA   CYS  10           HA       CYS  10   0.690   5.812   7.684
   56    HB2  CYS  10           HB2      CYS  10   3.062   6.247   7.549
   57    HB3  CYS  10           HB3      CYS  10   2.196   7.735   7.186
   58    HG   CYS  10           HG       CYS  10   3.254   7.221  10.369
   59    H    GLY  11           H        GLY  11   2.068   4.038   8.410
   60    HA2  GLY  11           HA2      GLY  11   1.608   3.498  11.242
   61    HA3  GLY  11           HA3      GLY  11   2.044   2.316  10.015
   62    H    ALA  12           H        ALA  12   3.507   1.669  11.832
   63    HA   ALA  12           HA       ALA  12   5.690   3.232  12.648
   64    HB1  ALA  12           HB1      ALA  12   6.676   1.157  13.438
   65    HB2  ALA  12           HB2      ALA  12   5.524   0.224  12.481
   66    HB3  ALA  12           HB3      ALA  12   4.957   1.212  13.830
   67    H    ARG  13           H        ARG  13   5.297   1.011   9.934
   68    HA   ARG  13           HA       ARG  13   6.521   0.593   8.067
   69    HB2  ARG  13           HB2      ARG  13   7.519   3.374   8.683
   70    HB3  ARG  13           HB3      ARG  13   7.933   2.501   7.215
   71    HG2  ARG  13           HG2      ARG  13   5.667   2.485   6.488
   72    HG3  ARG  13           HG3      ARG  13   5.104   3.090   8.047
   73    HD2  ARG  13           HD2      ARG  13   5.122   4.876   6.398
   74    HD3  ARG  13           HD3      ARG  13   6.306   5.187   7.665
   75    HE   ARG  13           HE       ARG  13   7.479   3.852   5.442
   76   HH11  ARG  13          HH11      ARG  13   8.901   5.024   4.093
   77   HH12  ARG  13          HH12      ARG  13   8.886   6.755   4.137
   78   HH21  ARG  13          HH21      ARG  13   6.374   6.956   6.567
   79   HH22  ARG  13          HH22      ARG  13   7.446   7.858   5.547
   80    H    GLY  14           H        GLY  14   7.529  -0.511  10.424
   81    HA2  GLY  14           HA2      GLY  14  10.329  -0.804   9.659
   82    HA3  GLY  14           HA3      GLY  14  10.012  -0.268  11.302
   83    H    ALA  15           H        ALA  15  10.493  -1.946  12.560
   84    HA   ALA  15           HA       ALA  15  10.279  -4.656  11.864
   85    HB1  ALA  15           HB1      ALA  15  10.608  -5.098  14.269
   86    HB2  ALA  15           HB2      ALA  15  10.381  -3.379  14.595
   87    HB3  ALA  15           HB3      ALA  15  11.756  -3.921  13.632
   88    H    LEU  16           H        LEU  16   8.038  -2.505  13.538
   89    HA   LEU  16           HA       LEU  16   6.118  -4.697  13.816
   90    HB2  LEU  16           HB2      LEU  16   6.015  -1.882  14.903
   91    HB3  LEU  16           HB3      LEU  16   4.841  -3.142  15.228
   92    HG   LEU  16           HG       LEU  16   7.745  -3.208  16.059
   93   HD11  LEU  16          HD11      LEU  16   6.913  -2.880  18.312
   94   HD12  LEU  16          HD12      LEU  16   5.257  -2.796  17.712
   95   HD13  LEU  16          HD13      LEU  16   6.418  -1.539  17.279
   96   HD21  LEU  16          HD21      LEU  16   7.104  -5.442  15.784
   97   HD22  LEU  16          HD22      LEU  16   5.474  -5.144  16.386
   98   HD23  LEU  16          HD23      LEU  16   6.842  -5.122  17.498
   99    H    SER  17           H        SER  17   4.197  -4.759  12.764
  100    HA   SER  17           HA       SER  17   3.814  -2.806  10.602
  101    HB2  SER  17           HB2      SER  17   2.132  -4.675   9.880
  102    HB3  SER  17           HB3      SER  17   3.865  -4.936   9.666
  103    HG   SER  17           HG       SER  17   2.094  -6.291  11.210
  104    H    ALA  18           H        ALA  18   2.482  -1.186  11.125
  105    HA   ALA  18           HA       ALA  18   0.347  -1.572  13.065
  106    HB1  ALA  18           HB1      ALA  18   1.824   0.444  13.101
  107    HB2  ALA  18           HB2      ALA  18   0.098   0.803  13.053
  108    HB3  ALA  18           HB3      ALA  18   1.068   0.954  11.590
  109    H    HIS  19           H        HIS  19   0.704  -1.876   9.776
  110    HA   HIS  19           HA       HIS  19  -2.084  -1.184   9.201
  111    HB2  HIS  19           HB2      HIS  19   0.257  -1.632   7.348
  112    HB3  HIS  19           HB3      HIS  19  -1.398  -1.419   6.790
  113    HD2  HIS  19           HD2      HIS  19   1.625   0.666   7.317
  114    HE1  HIS  19           HE1      HIS  19  -1.587   3.356   7.742
  115    H    THR  20           H        THR  20  -1.033  -3.670  10.566
  116    HA   THR  20           HA       THR  20  -1.307  -5.847   8.764
  117    HB   THR  20           HB       THR  20  -1.667  -5.885  11.767
  118    HG1  THR  20           HG1      THR  20   0.380  -5.276  11.663
  119   HG21  THR  20          HG21      THR  20  -2.340  -7.904  10.274
  120   HG22  THR  20          HG22      THR  20  -1.329  -8.185  11.691
  121   HG23  THR  20          HG23      THR  20  -0.600  -8.127  10.087
  122    H    LEU  21           H        LEU  21  -3.091  -6.555   7.823
  123    HA   LEU  21           HA       LEU  21  -5.482  -7.140   9.248
  124    HB2  LEU  21           HB2      LEU  21  -5.319  -4.553   8.095
  125    HB3  LEU  21           HB3      LEU  21  -6.408  -5.495   7.093
  126    HG   LEU  21           HG       LEU  21  -6.996  -5.844   9.918
  127   HD11  LEU  21          HD11      LEU  21  -6.940  -3.055   8.799
  128   HD12  LEU  21          HD12      LEU  21  -6.208  -3.650  10.288
  129   HD13  LEU  21          HD13      LEU  21  -7.961  -3.527  10.157
  130   HD21  LEU  21          HD21      LEU  21  -9.244  -5.015   9.050
  131   HD22  LEU  21          HD22      LEU  21  -8.614  -6.503   8.349
  132   HD23  LEU  21          HD23      LEU  21  -8.491  -4.987   7.457
  133    H    LEU  22           H        LEU  22  -7.248  -7.822   7.459
  134    HA   LEU  22           HA       LEU  22  -5.876  -9.781   5.849
  135    HB2  LEU  22           HB2      LEU  22  -8.592  -9.340   6.808
  136    HB3  LEU  22           HB3      LEU  22  -8.545  -9.928   5.157
  137    HG   LEU  22           HG       LEU  22  -7.089 -11.816   5.963
  138   HD11  LEU  22          HD11      LEU  22  -6.664 -12.200   8.178
  139   HD12  LEU  22          HD12      LEU  22  -8.061 -11.272   8.723
  140   HD13  LEU  22          HD13      LEU  22  -6.616 -10.436   8.151
  141   HD21  LEU  22          HD21      LEU  22  -9.373 -12.271   5.512
  142   HD22  LEU  22          HD22      LEU  22  -9.893 -11.495   7.009
  143   HD23  LEU  22          HD23      LEU  22  -9.002 -13.017   7.069
  144    H    PHE  23           H        PHE  23  -8.296  -7.263   5.017
  145    HA   PHE  23           HA       PHE  23  -7.807  -7.537   2.213
  146    HB2  PHE  23           HB2      PHE  23  -9.304  -5.474   3.835
  147    HB3  PHE  23           HB3      PHE  23  -9.163  -5.381   2.081
  148    HD1  PHE  23           HD1      PHE  23 -10.778  -7.025   4.881
  149    HD2  PHE  23           HD2      PHE  23 -10.206  -7.101   0.663
  150    HE1  PHE  23           HE1      PHE  23 -12.717  -8.522   4.649
  151    HE2  PHE  23           HE2      PHE  23 -12.145  -8.596   0.425
  152    HZ   PHE  23           HZ       PHE  23 -13.403  -9.309   2.418
  153    H    ASP  24           H        ASP  24  -6.697  -5.417   4.727
  154    HA   ASP  24           HA       ASP  24  -4.876  -4.102   2.840
  155    HB2  ASP  24           HB2      ASP  24  -4.661  -2.336   4.694
  156    HB3  ASP  24           HB3      ASP  24  -6.138  -2.339   3.736
  157    H    LEU  25           H        LEU  25  -3.661  -6.112   3.117
  158    HA   LEU  25           HA       LEU  25  -2.500  -7.119   5.383
  159    HB2  LEU  25           HB2      LEU  25  -1.312  -6.813   2.628
  160    HB3  LEU  25           HB3      LEU  25  -0.602  -7.802   3.889
  161    HG   LEU  25           HG       LEU  25  -3.357  -8.229   2.739
  162   HD11  LEU  25          HD11      LEU  25  -2.205 -10.306   1.788
  163   HD12  LEU  25          HD12      LEU  25  -0.704  -9.418   2.043
  164   HD13  LEU  25          HD13      LEU  25  -1.946  -8.761   0.979
  165   HD21  LEU  25          HD21      LEU  25  -1.781  -9.517   4.892
  166   HD22  LEU  25          HD22      LEU  25  -2.732 -10.564   3.837
  167   HD23  LEU  25          HD23      LEU  25  -3.522  -9.276   4.748
  168    HA   PRO  26           HA       PRO  26   0.458  -4.583   7.470
  169    HB2  PRO  26           HB2      PRO  26   2.785  -6.061   6.628
  170    HB3  PRO  26           HB3      PRO  26   1.979  -6.078   8.195
  171    HG2  PRO  26           HG2      PRO  26   1.719  -7.944   5.930
  172    HG3  PRO  26           HG3      PRO  26   1.384  -8.207   7.649
  173    HD2  PRO  26           HD2      PRO  26  -0.588  -8.030   5.843
  174    HD3  PRO  26           HD3      PRO  26  -0.770  -7.365   7.479
  175    HA   PRO  27           HA       PRO  27   2.329  -1.444   5.067
  176    HB2  PRO  27           HB2      PRO  27   4.905  -1.950   6.462
  177    HB3  PRO  27           HB3      PRO  27   4.017  -0.437   6.227
  178    HG2  PRO  27           HG2      PRO  27   3.968  -1.701   8.558
  179    HG3  PRO  27           HG3      PRO  27   2.532  -0.888   7.925
  180    HD2  PRO  27           HD2      PRO  27   3.146  -3.797   8.070
  181    HD3  PRO  27           HD3      PRO  27   1.588  -2.963   8.195
  182    H    ALA  28           H        ALA  28   3.618  -4.592   4.899
  183    HA   ALA  28           HA       ALA  28   5.846  -4.281   3.264
  184    HB1  ALA  28           HB1      ALA  28   3.920  -6.450   3.823
  185    HB2  ALA  28           HB2      ALA  28   5.683  -6.455   3.872
  186    HB3  ALA  28           HB3      ALA  28   4.844  -6.592   2.328
  187    H    LEU  29           H        LEU  29   2.385  -4.246   2.447
  188    HA   LEU  29           HA       LEU  29   3.172  -3.721  -0.340
  189    HB2  LEU  29           HB2      LEU  29   1.354  -5.531   0.584
  190    HB3  LEU  29           HB3      LEU  29   0.324  -4.169   0.169
  191    HG   LEU  29           HG       LEU  29   1.149  -4.171  -2.105
  192   HD11  LEU  29          HD11      LEU  29   2.579  -6.506  -2.421
  193   HD12  LEU  29          HD12      LEU  29   3.233  -5.825  -0.931
  194   HD13  LEU  29          HD13      LEU  29   3.244  -4.873  -2.415
  195   HD21  LEU  29          HD21      LEU  29  -0.243  -6.370  -0.886
  196   HD22  LEU  29          HD22      LEU  29   0.677  -6.924  -2.285
  197   HD23  LEU  29          HD23      LEU  29  -0.495  -5.618  -2.462
  198    H    LEU  30           H        LEU  30   0.177  -2.799   1.384
  199    HA   LEU  30           HA       LEU  30  -0.064  -0.363   0.021
  200    HB2  LEU  30           HB2      LEU  30  -1.599  -1.834   1.849
  201    HB3  LEU  30           HB3      LEU  30  -1.362  -0.270   2.602
  202    HG   LEU  30           HG       LEU  30  -2.606  -0.806  -0.096
  203   HD11  LEU  30          HD11      LEU  30  -4.648  -0.188   0.858
  204   HD12  LEU  30          HD12      LEU  30  -3.874   0.494   2.290
  205   HD13  LEU  30          HD13      LEU  30  -3.904  -1.253   2.053
  206   HD21  LEU  30          HD21      LEU  30  -2.940   1.878   0.861
  207   HD22  LEU  30          HD22      LEU  30  -2.273   1.315  -0.669
  208   HD23  LEU  30          HD23      LEU  30  -1.224   1.493   0.736
  209    H    GLY  31           H        GLY  31   1.151  -0.931   3.348
  210    HA2  GLY  31           HA2      GLY  31   1.453   1.770   4.038
  211    HA3  GLY  31           HA3      GLY  31   2.342   0.445   4.756
  212    H    GLU  32           H        GLU  32   3.982  -0.434   2.808
  213    HA   GLU  32           HA       GLU  32   5.950   1.620   2.715
  214    HB2  GLU  32           HB2      GLU  32   6.400  -0.815   3.012
  215    HB3  GLU  32           HB3      GLU  32   5.993  -1.046   1.314
  216    HG2  GLU  32           HG2      GLU  32   8.080   0.958   1.983
  217    HG3  GLU  32           HG3      GLU  32   8.488  -0.749   2.117
  218    H    LEU  33           H        LEU  33   3.916   0.122   0.204
  219    HA   LEU  33           HA       LEU  33   5.228   1.450  -1.924
  220    HB2  LEU  33           HB2      LEU  33   2.494   0.181  -1.828
  221    HB3  LEU  33           HB3      LEU  33   3.254   0.805  -3.282
  222    HG   LEU  33           HG       LEU  33   4.359  -1.432  -1.581
  223   HD11  LEU  33          HD11      LEU  33   3.733  -2.874  -3.474
  224   HD12  LEU  33          HD12      LEU  33   2.913  -1.504  -4.223
  225   HD13  LEU  33          HD13      LEU  33   2.336  -2.143  -2.683
  226   HD21  LEU  33          HD21      LEU  33   5.828  -1.785  -3.573
  227   HD22  LEU  33          HD22      LEU  33   6.154  -0.307  -2.668
  228   HD23  LEU  33          HD23      LEU  33   5.264  -0.233  -4.188
  229    H    CYS  34           H        CYS  34   2.367   2.367   0.000
  230    HA   CYS  34           HA       CYS  34   1.824   4.600  -1.724
  231    HB2  CYS  34           HB2      CYS  34   0.075   5.205  -0.235
  232    HB3  CYS  34           HB3      CYS  34   0.075   3.446  -0.329
  233    HG   CYS  34           HG       CYS  34   1.006   2.967   2.149
  234    H    ALA  35           H        ALA  35   3.666   4.142   1.239
  235    HA   ALA  35           HA       ALA  35   3.976   6.995   1.637
  236    HB1  ALA  35           HB1      ALA  35   4.405   4.612   3.203
  237    HB2  ALA  35           HB2      ALA  35   4.144   6.276   3.723
  238    HB3  ALA  35           HB3      ALA  35   5.769   5.724   3.322
  239    H    VAL  36           H        VAL  36   6.277   4.322   1.029
  240    HA   VAL  36           HA       VAL  36   8.520   6.007   0.726
  241    HB   VAL  36           HB       VAL  36   8.054   3.158  -0.154
  242   HG11  VAL  36          HG11      VAL  36   9.933   4.721  -1.311
  243   HG12  VAL  36          HG12      VAL  36  10.121   2.987  -1.043
  244   HG13  VAL  36          HG13      VAL  36  10.824   4.136   0.096
  245   HG21  VAL  36          HG21      VAL  36   9.547   2.664   1.752
  246   HG22  VAL  36          HG22      VAL  36   8.058   3.473   2.241
  247   HG23  VAL  36          HG23      VAL  36   9.568   4.381   2.151
  248    H    LEU  37           H        LEU  37   6.384   4.541  -1.729
  249    HA   LEU  37           HA       LEU  37   7.930   5.578  -3.902
  250    HB2  LEU  37           HB2      LEU  37   5.088   4.579  -3.977
  251    HB3  LEU  37           HB3      LEU  37   6.166   4.796  -5.351
  252    HG   LEU  37           HG       LEU  37   6.443   2.755  -3.145
  253   HD11  LEU  37          HD11      LEU  37   4.902   1.848  -4.540
  254   HD12  LEU  37          HD12      LEU  37   6.384   1.310  -5.330
  255   HD13  LEU  37          HD13      LEU  37   5.508   2.705  -5.957
  256   HD21  LEU  37          HD21      LEU  37   8.248   3.140  -5.530
  257   HD22  LEU  37          HD22      LEU  37   8.429   1.975  -4.217
  258   HD23  LEU  37          HD23      LEU  37   8.633   3.695  -3.900
  259    H    ASP  38           H        ASP  38   5.557   6.923  -1.851
  260    HA   ASP  38           HA       ASP  38   4.362   8.811  -3.527
  261    HB2  ASP  38           HB2      ASP  38   3.567   8.376  -1.241
  262    HB3  ASP  38           HB3      ASP  38   5.050   9.063  -0.584
  263    H    SER  39           H        SER  39   7.437   8.838  -1.841
  264    HA   SER  39           HA       SER  39   8.034  11.565  -2.616
  265    HB2  SER  39           HB2      SER  39  10.151  11.221  -1.425
  266    HB3  SER  39           HB3      SER  39   8.786  10.714  -0.430
  267    HG   SER  39           HG       SER  39   9.352   8.538  -1.541
  268    H    CYS  40           H        CYS  40   7.912   8.877  -4.364
  269    HA   CYS  40           HA       CYS  40  10.417   8.627  -5.612
  270    HB2  CYS  40           HB2      CYS  40   8.686   6.922  -5.816
  271    HB3  CYS  40           HB3      CYS  40   7.667   8.040  -6.724
  272    HG   CYS  40           HG       CYS  40   8.735   6.147  -8.474
  273    H    ASP  41           H        ASP  41  11.294   9.477  -7.416
  274    HA   ASP  41           HA       ASP  41   9.900  11.690  -8.740
  275    HB2  ASP  41           HB2      ASP  41  11.636  12.408  -6.945
  276    HB3  ASP  41           HB3      ASP  41  12.838  11.876  -8.117
  277    H    GLY  42           H        GLY  42   9.979   9.172  -9.737
  278    HA2  GLY  42           HA2      GLY  42  10.262   8.440 -11.962
  279    HA3  GLY  42           HA3      GLY  42  11.617   9.544 -12.127
  280    H    ALA  43           H        ALA  43  12.420   8.265  -9.338
  281    HA   ALA  43           HA       ALA  43  14.400   6.545 -10.367
  282    HB1  ALA  43           HB1      ALA  43  14.917   6.014  -8.062
  283    HB2  ALA  43           HB2      ALA  43  13.371   6.676  -7.534
  284    HB3  ALA  43           HB3      ALA  43  14.598   7.740  -8.221
  285    H    LEU  44           H        LEU  44  11.298   5.871  -8.814
  286    HA   LEU  44           HA       LEU  44  11.536   3.056  -9.665
  287    HB2  LEU  44           HB2      LEU  44   9.604   3.967  -7.556
  288    HB3  LEU  44           HB3      LEU  44  10.271   2.370  -7.816
  289    HG   LEU  44           HG       LEU  44  12.480   3.998  -7.202
  290   HD11  LEU  44          HD11      LEU  44  11.934   5.074  -5.150
  291   HD12  LEU  44          HD12      LEU  44  10.291   4.433  -5.181
  292   HD13  LEU  44          HD13      LEU  44  10.788   5.642  -6.365
  293   HD21  LEU  44          HD21      LEU  44  11.014   2.180  -5.309
  294   HD22  LEU  44          HD22      LEU  44  12.739   2.542  -5.355
  295   HD23  LEU  44          HD23      LEU  44  12.002   1.589  -6.646
  296    H    GLY  45           H        GLY  45   9.766   5.979  -9.829
  297    HA2  GLY  45           HA2      GLY  45   8.107   6.607 -11.311
  298    HA3  GLY  45           HA3      GLY  45   8.054   4.950 -11.896
  299    H    TRP  46           H        TRP  46   6.454   7.298 -10.035
  300    HA   TRP  46           HA       TRP  46   5.083   5.833  -8.120
  301    HB2  TRP  46           HB2      TRP  46   3.132   7.483  -8.655
  302    HB3  TRP  46           HB3      TRP  46   4.662   8.116  -8.030
  303    HD1  TRP  46           HD1      TRP  46   2.557   7.998 -11.240
  304    HE1  TRP  46           HE1      TRP  46   3.392   9.835 -12.835
  305    HE3  TRP  46           HE3      TRP  46   6.671   9.536  -8.623
  306    HZ2  TRP  46           HZ2      TRP  46   5.507  11.698 -12.962
  307    HZ3  TRP  46           HZ3      TRP  46   8.042  11.355  -9.548
  308    HH2  TRP  46           HH2      TRP  46   7.472  12.413 -11.675
  309    H    ARG  47           H        ARG  47   4.188   6.303 -11.537
  310    HA   ARG  47           HA       ARG  47   2.027   4.390 -11.355
  311    HB2  ARG  47           HB2      ARG  47   1.705   4.786 -13.758
  312    HB3  ARG  47           HB3      ARG  47   1.711   6.283 -12.851
  313    HG2  ARG  47           HG2      ARG  47   4.055   6.652 -13.550
  314    HG3  ARG  47           HG3      ARG  47   3.965   5.176 -14.511
  315    HD2  ARG  47           HD2      ARG  47   2.145   6.145 -15.826
  316    HD3  ARG  47           HD3      ARG  47   2.226   7.617 -14.860
  317    HE   ARG  47           HE       ARG  47   4.759   7.107 -15.954
  318   HH11  ARG  47          HH11      ARG  47   5.497   8.284 -17.761
  319   HH12  ARG  47          HH12      ARG  47   4.354   9.083 -18.787
  320   HH21  ARG  47          HH21      ARG  47   1.560   8.060 -16.944
  321   HH22  ARG  47          HH22      ARG  47   2.107   8.957 -18.319
  322    H    GLY  48           H        GLY  48   5.234   3.907 -11.386
  323    HA2  GLY  48           HA2      GLY  48   5.783   2.219 -13.538
  324    HA3  GLY  48           HA3      GLY  48   6.573   2.135 -11.973
  325    H    LEU  49           H        LEU  49   4.249   1.466 -10.454
  326    HA   LEU  49           HA       LEU  49   4.144  -1.360 -11.043
  327    HB2  LEU  49           HB2      LEU  49   2.484  -0.107  -8.907
  328    HB3  LEU  49           HB3      LEU  49   3.338  -1.639  -8.902
  329    HG   LEU  49           HG       LEU  49   5.452   0.044  -8.984
  330   HD11  LEU  49          HD11      LEU  49   3.912   1.532  -6.995
  331   HD12  LEU  49          HD12      LEU  49   3.423   1.834  -8.662
  332   HD13  LEU  49          HD13      LEU  49   5.097   2.093  -8.173
  333   HD21  LEU  49          HD21      LEU  49   5.218  -1.744  -7.409
  334   HD22  LEU  49          HD22      LEU  49   3.913  -0.904  -6.572
  335   HD23  LEU  49          HD23      LEU  49   5.553  -0.259  -6.519
  336    H    ALA  50           H        ALA  50   1.821   1.333 -10.865
  337    HA   ALA  50           HA       ALA  50  -0.493  -0.127 -11.508
  338    HB1  ALA  50           HB1      ALA  50   0.057   2.760 -12.168
  339    HB2  ALA  50           HB2      ALA  50  -0.485   2.173 -10.593
  340    HB3  ALA  50           HB3      ALA  50  -1.522   1.991 -12.011
  341    H    GLU  51           H        GLU  51   1.911   1.409 -13.544
  342    HA   GLU  51           HA       GLU  51   0.609   1.307 -15.993
  343    HB2  GLU  51           HB2      GLU  51   2.667   2.588 -15.592
  344    HB3  GLU  51           HB3      GLU  51   3.574   1.091 -15.421
  345    HG2  GLU  51           HG2      GLU  51   3.098   0.532 -17.752
  346    HG3  GLU  51           HG3      GLU  51   2.177   2.025 -17.922
  347    H    ARG  52           H        ARG  52   2.713  -1.088 -14.396
  348    HA   ARG  52           HA       ARG  52   2.773  -2.954 -16.511
  349    HB2  ARG  52           HB2      ARG  52   3.522  -2.964 -13.665
  350    HB3  ARG  52           HB3      ARG  52   3.069  -4.537 -14.305
  351    HG2  ARG  52           HG2      ARG  52   5.253  -4.629 -14.834
  352    HG3  ARG  52           HG3      ARG  52   4.724  -3.726 -16.255
  353    HD2  ARG  52           HD2      ARG  52   5.149  -1.652 -14.730
  354    HD3  ARG  52           HD3      ARG  52   6.162  -2.769 -13.820
  355    HE   ARG  52           HE       ARG  52   7.096  -3.141 -16.279
  356   HH11  ARG  52          HH11      ARG  52   8.674  -1.906 -17.370
  357   HH12  ARG  52          HH12      ARG  52   8.855  -0.226 -16.991
  358   HH21  ARG  52          HH21      ARG  52   6.317  -0.206 -14.576
  359   HH22  ARG  52          HH22      ARG  52   7.511   0.745 -15.398
  360    H    LEU  53           H        LEU  53   0.544  -2.546 -13.793
  361    HA   LEU  53           HA       LEU  53  -0.906  -4.936 -14.267
  362    HB2  LEU  53           HB2      LEU  53  -0.977  -3.578 -12.148
  363    HB3  LEU  53           HB3      LEU  53  -1.991  -2.419 -12.989
  364    HG   LEU  53           HG       LEU  53  -2.957  -5.194 -13.134
  365   HD11  LEU  53          HD11      LEU  53  -3.811  -5.212 -10.838
  366   HD12  LEU  53          HD12      LEU  53  -2.879  -3.757 -10.487
  367   HD13  LEU  53          HD13      LEU  53  -2.049  -5.260 -10.889
  368   HD21  LEU  53          HD21      LEU  53  -4.650  -3.110 -11.979
  369   HD22  LEU  53          HD22      LEU  53  -4.939  -4.181 -13.351
  370   HD23  LEU  53          HD23      LEU  53  -3.999  -2.706 -13.569
  371    H    SER  54           H        SER  54  -1.198  -1.650 -15.476
  372    HA   SER  54           HA       SER  54  -2.264  -0.751 -17.261
  373    HB2  SER  54           HB2      SER  54  -2.545  -3.639 -18.108
  374    HB3  SER  54           HB3      SER  54  -2.923  -2.254 -19.133
  375    HG   SER  54           HG       SER  54  -0.424  -2.201 -17.947
  376    H    SER  55           H        SER  55  -3.831  -0.256 -15.457
  377    HA   SER  55           HA       SER  55  -6.295  -1.632 -15.265
  378    HB2  SER  55           HB2      SER  55  -5.631   1.249 -14.607
  379    HB3  SER  55           HB3      SER  55  -7.091   0.400 -14.101
  380    HG   SER  55           HG       SER  55  -5.456  -1.168 -13.172
  381    H    SER  56           H        SER  56  -8.385  -0.933 -15.994
  382    HA   SER  56           HA       SER  56  -8.445  -0.269 -18.745
  383    HB2  SER  56           HB2      SER  56 -10.692  -0.393 -16.721
  384    HB3  SER  56           HB3      SER  56 -10.906  -0.306 -18.468
  385    HG   SER  56           HG       SER  56  -9.231  -2.288 -17.994
  386    H    TRP  57           H        TRP  57  -9.391   1.502 -19.790
  387    HA   TRP  57           HA       TRP  57  -9.841   3.667 -20.250
  388    HB2  TRP  57           HB2      TRP  57 -10.413   3.854 -17.287
  389    HB3  TRP  57           HB3      TRP  57 -10.739   5.139 -18.444
  390    HD1  TRP  57           HD1      TRP  57 -12.277   2.104 -16.944
  391    HE1  TRP  57           HE1      TRP  57 -14.517   1.581 -18.098
  392    HE3  TRP  57           HE3      TRP  57 -11.878   5.243 -20.963
  393    HZ2  TRP  57           HZ2      TRP  57 -15.929   2.390 -20.405
  394    HZ3  TRP  57           HZ3      TRP  57 -13.718   5.308 -22.598
  395    HH2  TRP  57           HH2      TRP  57 -15.700   3.910 -22.322
  396    H    LEU  58           H        LEU  58  -9.274   6.028 -18.774
  397    HA   LEU  58           HA       LEU  58  -6.353   5.975 -18.965
  398    HB2  LEU  58           HB2      LEU  58  -8.425   7.923 -19.604
  399    HB3  LEU  58           HB3      LEU  58  -7.122   8.621 -18.662
  400    HG   LEU  58           HG       LEU  58  -5.513   7.699 -20.372
  401   HD11  LEU  58          HD11      LEU  58  -6.215   6.777 -22.357
  402   HD12  LEU  58          HD12      LEU  58  -7.832   7.467 -22.235
  403   HD13  LEU  58          HD13      LEU  58  -7.381   6.091 -21.227
  404   HD21  LEU  58          HD21      LEU  58  -6.140  10.042 -20.351
  405   HD22  LEU  58          HD22      LEU  58  -7.584   9.686 -21.299
  406   HD23  LEU  58          HD23      LEU  58  -5.986   9.467 -22.011
  407    H    ASP  59           H        ASP  59  -6.387   4.880 -16.826
  408    HA   ASP  59           HA       ASP  59  -7.159   6.311 -14.489
  409    HB2  ASP  59           HB2      ASP  59  -5.949   4.581 -13.248
  410    HB3  ASP  59           HB3      ASP  59  -6.964   3.862 -14.494
  411    H    VAL  60           H        VAL  60  -4.430   6.489 -16.541
  412    HA   VAL  60           HA       VAL  60  -2.431   7.278 -14.747
  413    HB   VAL  60           HB       VAL  60  -1.369   8.394 -16.721
  414   HG11  VAL  60          HG11      VAL  60  -0.556   6.285 -16.591
  415   HG12  VAL  60          HG12      VAL  60  -1.487   6.072 -18.075
  416   HG13  VAL  60          HG13      VAL  60  -2.161   5.556 -16.529
  417   HG21  VAL  60          HG21      VAL  60  -3.614   8.913 -17.809
  418   HG22  VAL  60          HG22      VAL  60  -3.621   7.230 -18.340
  419   HG23  VAL  60          HG23      VAL  60  -2.335   8.316 -18.866
  420    H    ASP  61           H        ASP  61  -5.058   9.105 -16.172
  421    HA   ASP  61           HA       ASP  61  -4.069  11.697 -15.646
  422    HB2  ASP  61           HB2      ASP  61  -6.871  10.620 -15.939
  423    HB3  ASP  61           HB3      ASP  61  -6.548  12.326 -15.656
  424    H    HIS  62           H        HIS  62  -5.974   9.436 -13.735
  425    HA   HIS  62           HA       HIS  62  -6.297  11.187 -11.508
  426    HB2  HIS  62           HB2      HIS  62  -7.674   9.055 -12.244
  427    HB3  HIS  62           HB3      HIS  62  -6.514   8.222 -11.214
  428    HD2  HIS  62           HD2      HIS  62  -7.365   8.049  -8.684
  429    HE1  HIS  62           HE1      HIS  62  -9.915  11.402  -8.609
  430    H    ILE  63           H        ILE  63  -3.863   8.932 -12.547
  431    HA   ILE  63           HA       ILE  63  -2.589   8.396 -10.111
  432    HB   ILE  63           HB       ILE  63  -1.464   8.563 -12.909
  433   HG12  ILE  63          HG12      ILE  63  -1.946   6.174 -11.114
  434   HG13  ILE  63          HG13      ILE  63  -3.082   6.731 -12.342
  435   HG21  ILE  63          HG21      ILE  63   0.195   7.048 -11.123
  436   HG22  ILE  63          HG22      ILE  63   0.026   8.704 -10.537
  437   HG23  ILE  63          HG23      ILE  63   0.623   8.402 -12.169
  438   HD11  ILE  63          HD11      ILE  63  -2.057   5.351 -13.735
  439   HD12  ILE  63          HD12      ILE  63  -0.717   5.098 -12.613
  440   HD13  ILE  63          HD13      ILE  63  -0.699   6.477 -13.712
  441    H    GLU  64           H        GLU  64  -2.159  11.043 -12.419
  442    HA   GLU  64           HA       GLU  64  -0.086  12.352 -10.999
  443    HB2  GLU  64           HB2      GLU  64  -2.062  13.331 -13.063
  444    HB3  GLU  64           HB3      GLU  64  -0.782  14.342 -12.405
  445    HG2  GLU  64           HG2      GLU  64   0.906  12.894 -13.305
  446    HG3  GLU  64           HG3      GLU  64  -0.311  11.727 -13.819
  447    H    LYS  65           H        LYS  65  -3.586  12.533 -10.873
  448    HA   LYS  65           HA       LYS  65  -3.865  14.914  -9.418
  449    HB2  LYS  65           HB2      LYS  65  -5.630  12.490  -9.675
  450    HB3  LYS  65           HB3      LYS  65  -6.121  13.946  -8.820
  451    HG2  LYS  65           HG2      LYS  65  -5.873  15.249 -10.862
  452    HG3  LYS  65           HG3      LYS  65  -5.329  13.807 -11.726
  453    HD2  LYS  65           HD2      LYS  65  -7.490  12.742 -11.312
  454    HD3  LYS  65           HD3      LYS  65  -8.032  14.166 -10.432
  455    HE2  LYS  65           HE2      LYS  65  -7.785  15.515 -12.460
  456    HE3  LYS  65           HE3      LYS  65  -7.232  14.089 -13.338
  457    HZ1  LYS  65           HZ1      LYS  65  -9.503  13.140 -12.488
  458    HZ2  LYS  65           HZ2      LYS  65  -9.430  14.093 -13.883
  459    HZ3  LYS  65           HZ3      LYS  65  -9.926  14.777 -12.418
  460    H    GLU  66           H        GLU  66  -3.805  11.531  -8.130
  461    HA   GLU  66           HA       GLU  66  -3.887  12.669  -5.450
  462    HB2  GLU  66           HB2      GLU  66  -3.626   9.712  -5.848
  463    HB3  GLU  66           HB3      GLU  66  -4.421  10.612  -4.572
  464    HG2  GLU  66           HG2      GLU  66  -6.118  11.340  -6.303
  465    HG3  GLU  66           HG3      GLU  66  -5.418  10.109  -7.354
  466    H    VAL  67           H        VAL  67  -1.395  12.047  -7.556
  467    HA   VAL  67           HA       VAL  67   0.484  10.719  -5.980
  468    HB   VAL  67           HB       VAL  67   0.719  11.379  -8.434
  469   HG11  VAL  67          HG11      VAL  67   0.401  13.714  -8.429
  470   HG12  VAL  67          HG12      VAL  67   2.114  13.463  -8.768
  471   HG13  VAL  67          HG13      VAL  67   1.598  13.953  -7.155
  472   HG21  VAL  67          HG21      VAL  67   3.286  11.731  -8.091
  473   HG22  VAL  67          HG22      VAL  67   2.521  10.214  -7.624
  474   HG23  VAL  67          HG23      VAL  67   2.896  11.425  -6.399
  475    H    ASP  68           H        ASP  68  -0.528  14.078  -5.909
  476    HA   ASP  68           HA       ASP  68   1.480  14.762  -3.915
  477    HB2  ASP  68           HB2      ASP  68  -0.689  16.372  -5.268
  478    HB3  ASP  68           HB3      ASP  68   0.298  17.016  -3.960
  479    H    GLN  69           H        GLN  69  -1.409  13.210  -3.883
  480    HA   GLN  69           HA       GLN  69  -2.265  14.308  -1.291
  481    HB2  GLN  69           HB2      GLN  69  -3.792  12.586  -3.252
  482    HB3  GLN  69           HB3      GLN  69  -4.421  13.198  -1.729
  483    HG2  GLN  69           HG2      GLN  69  -3.547  14.870  -4.073
  484    HG3  GLN  69           HG3      GLN  69  -5.211  14.512  -3.618
  485   HE21  GLN  69          HE21      GLN  69  -3.012  16.861  -3.561
  486   HE22  GLN  69          HE22      GLN  69  -3.491  17.715  -2.140
  487    H    GLY  70           H        GLY  70  -0.070  12.266  -1.848
  488    HA2  GLY  70           HA2      GLY  70   0.605  10.709  -0.139
  489    HA3  GLY  70           HA3      GLY  70  -1.083  10.294   0.093
  490    H    LYS  71           H        LYS  71   0.025  10.545  -3.151
  491    HA   LYS  71           HA       LYS  71   0.971   9.032  -4.628
  492    HB2  LYS  71           HB2      LYS  71   1.983   7.592  -2.994
  493    HB3  LYS  71           HB3      LYS  71   0.414   6.960  -2.508
  494    HG2  LYS  71           HG2      LYS  71   1.640   5.345  -3.861
  495    HG3  LYS  71           HG3      LYS  71   0.159   5.866  -4.668
  496    HD2  LYS  71           HD2      LYS  71   1.924   5.772  -6.306
  497    HD3  LYS  71           HD3      LYS  71   1.530   7.466  -6.005
  498    HE2  LYS  71           HE2      LYS  71   3.508   6.776  -4.160
  499    HE3  LYS  71           HE3      LYS  71   4.016   6.092  -5.697
  500    HZ1  LYS  71           HZ1      LYS  71   3.378   8.929  -5.115
  501    HZ2  LYS  71           HZ2      LYS  71   3.594   8.329  -6.681
  502    HZ3  LYS  71           HZ3      LYS  71   4.874   8.279  -5.572
  503    H    SER  72           H        SER  72   0.043   8.115  -6.335
  504    HA   SER  72           HA       SER  72  -2.743   7.219  -6.140
  505    HB2  SER  72           HB2      SER  72  -2.330   9.601  -7.099
  506    HB3  SER  72           HB3      SER  72  -1.750   8.743  -8.518
  507    HG   SER  72           HG       SER  72  -3.950   9.135  -8.758
  508    H    GLY  73           H        GLY  73   0.404   7.021  -7.685
  509    HA2  GLY  73           HA2      GLY  73  -0.210   5.278  -9.777
  510    HA3  GLY  73           HA3      GLY  73   1.350   5.365  -8.955
  511    H    THR  74           H        THR  74   0.990   4.415  -6.527
  512    HA   THR  74           HA       THR  74   0.215   1.678  -7.018
  513    HB   THR  74           HB       THR  74   1.162   2.280  -4.319
  514    HG1  THR  74           HG1      THR  74   3.067   3.160  -4.826
  515   HG21  THR  74          HG21      THR  74   1.703   0.344  -6.516
  516   HG22  THR  74          HG22      THR  74   1.293   0.047  -4.826
  517   HG23  THR  74          HG23      THR  74   2.926   0.553  -5.264
  518    H    ARG  75           H        ARG  75  -0.581   4.330  -4.842
  519    HA   ARG  75           HA       ARG  75  -2.284   2.964  -3.098
  520    HB2  ARG  75           HB2      ARG  75  -1.316   5.240  -2.715
  521    HB3  ARG  75           HB3      ARG  75  -2.460   5.874  -3.884
  522    HG2  ARG  75           HG2      ARG  75  -4.314   5.170  -2.502
  523    HG3  ARG  75           HG3      ARG  75  -3.202   4.474  -1.328
  524    HD2  ARG  75           HD2      ARG  75  -2.249   6.700  -0.938
  525    HD3  ARG  75           HD3      ARG  75  -3.388   7.383  -2.096
  526    HE   ARG  75           HE       ARG  75  -4.829   5.991  -0.137
  527   HH11  ARG  75          HH11      ARG  75  -5.886   7.113   1.543
  528   HH12  ARG  75          HH12      ARG  75  -5.381   8.720   1.945
  529   HH21  ARG  75          HH21      ARG  75  -2.863   8.838  -0.485
  530   HH22  ARG  75          HH22      ARG  75  -3.658   9.709   0.785
  531    H    GLU  76           H        GLU  76  -3.095   4.833  -6.040
  532    HA   GLU  76           HA       GLU  76  -5.886   4.509  -5.822
  533    HB2  GLU  76           HB2      GLU  76  -4.890   6.185  -7.300
  534    HB3  GLU  76           HB3      GLU  76  -4.190   4.918  -8.303
  535    HG2  GLU  76           HG2      GLU  76  -6.531   4.142  -8.775
  536    HG3  GLU  76           HG3      GLU  76  -7.100   5.578  -7.929
  537    H    LEU  77           H        LEU  77  -3.400   2.581  -7.412
  538    HA   LEU  77           HA       LEU  77  -5.079   0.775  -8.750
  539    HB2  LEU  77           HB2      LEU  77  -2.673   1.019  -9.194
  540    HB3  LEU  77           HB3      LEU  77  -2.310   0.351  -7.615
  541    HG   LEU  77           HG       LEU  77  -3.333  -1.798  -8.325
  542   HD11  LEU  77          HD11      LEU  77  -3.320  -1.665 -11.072
  543   HD12  LEU  77          HD12      LEU  77  -4.106  -0.160 -10.595
  544   HD13  LEU  77          HD13      LEU  77  -4.748  -1.706 -10.038
  545   HD21  LEU  77          HD21      LEU  77  -1.491  -1.858 -10.397
  546   HD22  LEU  77          HD22      LEU  77  -1.182  -2.228  -8.701
  547   HD23  LEU  77          HD23      LEU  77  -0.892  -0.601  -9.316
  548    H    LEU  78           H        LEU  78  -3.579   0.603  -5.530
  549    HA   LEU  78           HA       LEU  78  -4.735  -1.918  -4.864
  550    HB2  LEU  78           HB2      LEU  78  -3.567   0.225  -3.070
  551    HB3  LEU  78           HB3      LEU  78  -3.936  -1.417  -2.570
  552    HG   LEU  78           HG       LEU  78  -1.871  -0.629  -4.634
  553   HD11  LEU  78          HD11      LEU  78  -1.481  -1.775  -1.877
  554   HD12  LEU  78          HD12      LEU  78  -1.306  -0.068  -2.282
  555   HD13  LEU  78          HD13      LEU  78  -0.231  -1.262  -3.011
  556   HD21  LEU  78          HD21      LEU  78  -3.193  -3.132  -4.099
  557   HD22  LEU  78          HD22      LEU  78  -1.466  -3.254  -3.764
  558   HD23  LEU  78          HD23      LEU  78  -2.020  -2.727  -5.352
  559    H    TRP  79           H        TRP  79  -5.628   1.431  -4.278
  560    HA   TRP  79           HA       TRP  79  -7.821   0.870  -2.529
  561    HB2  TRP  79           HB2      TRP  79  -6.378   3.031  -2.791
  562    HB3  TRP  79           HB3      TRP  79  -7.536   3.437  -4.050
  563    HD1  TRP  79           HD1      TRP  79  -9.808   4.440  -3.299
  564    HE1  TRP  79           HE1      TRP  79 -10.867   4.993  -1.018
  565    HE3  TRP  79           HE3      TRP  79  -6.438   2.103  -0.245
  566    HZ2  TRP  79           HZ2      TRP  79 -10.342   4.509   1.712
  567    HZ3  TRP  79           HZ3      TRP  79  -6.785   2.199   2.189
  568    HH2  TRP  79           HH2      TRP  79  -8.699   3.378   3.146
  569    H    SER  80           H        SER  80  -7.558   0.431  -5.833
  570    HA   SER  80           HA       SER  80  -9.920   1.503  -6.864
  571    HB2  SER  80           HB2      SER  80  -8.368  -0.949  -7.694
  572    HB3  SER  80           HB3      SER  80  -9.717  -0.291  -8.618
  573    HG   SER  80           HG       SER  80  -7.549   1.354  -7.870
  574    H    TRP  81           H        TRP  81  -9.430  -1.643  -5.253
  575    HA   TRP  81           HA       TRP  81 -12.225  -2.318  -5.688
  576    HB2  TRP  81           HB2      TRP  81  -9.961  -3.759  -4.306
  577    HB3  TRP  81           HB3      TRP  81 -11.614  -4.367  -4.313
  578    HD1  TRP  81           HD1      TRP  81  -8.505  -4.180  -6.429
  579    HE1  TRP  81           HE1      TRP  81  -8.901  -5.422  -8.649
  580    HE3  TRP  81           HE3      TRP  81 -13.558  -4.882  -6.079
  581    HZ2  TRP  81           HZ2      TRP  81 -11.070  -6.550 -10.064
  582    HZ3  TRP  81           HZ3      TRP  81 -14.717  -6.052  -7.907
  583    HH2  TRP  81           HH2      TRP  81 -13.497  -6.867  -9.859
  584    H    ALA  82           H        ALA  82 -10.612  -2.954  -2.642
  585    HA   ALA  82           HA       ALA  82 -12.678  -1.366  -1.268
  586    HB1  ALA  82           HB1      ALA  82 -12.999  -3.439  -0.366
  587    HB2  ALA  82           HB2      ALA  82 -11.734  -2.868   0.724
  588    HB3  ALA  82           HB3      ALA  82 -11.325  -3.932  -0.622
  589    H    GLN  83           H        GLN  83  -9.680  -2.571   0.078
  590    HA   GLN  83           HA       GLN  83  -8.758   0.201   0.442
  591    HB2  GLN  83           HB2      GLN  83  -8.200  -2.256   2.131
  592    HB3  GLN  83           HB3      GLN  83  -7.436  -0.687   2.372
  593    HG2  GLN  83           HG2      GLN  83  -9.662   0.298   2.773
  594    HG3  GLN  83           HG3      GLN  83 -10.372  -1.309   2.627
  595   HE21  GLN  83          HE21      GLN  83 -10.946  -1.974   4.570
  596   HE22  GLN  83          HE22      GLN  83  -9.995  -1.853   6.006
  597    H    LYS  84           H        LYS  84  -7.542  -3.133   0.140
  598    HA   LYS  84           HA       LYS  84  -5.627  -2.150  -1.846
  599    HB2  LYS  84           HB2      LYS  84  -4.218  -2.440   0.029
  600    HB3  LYS  84           HB3      LYS  84  -5.041  -3.909   0.532
  601    HG2  LYS  84           HG2      LYS  84  -4.035  -5.174  -1.180
  602    HG3  LYS  84           HG3      LYS  84  -3.483  -3.734  -2.026
  603    HD2  LYS  84           HD2      LYS  84  -1.625  -4.794  -0.902
  604    HD3  LYS  84           HD3      LYS  84  -1.970  -3.240  -0.148
  605    HE2  LYS  84           HE2      LYS  84  -1.500  -5.129   1.439
  606    HE3  LYS  84           HE3      LYS  84  -3.024  -4.276   1.706
  607    HZ1  LYS  84           HZ1      LYS  84  -2.852  -6.909   1.608
  608    HZ2  LYS  84           HZ2      LYS  84  -3.112  -6.617  -0.038
  609    HZ3  LYS  84           HZ3      LYS  84  -4.239  -6.074   1.107
  610    H    ASN  85           H        ASN  85  -7.256  -4.950  -0.433
  611    HA   ASN  85           HA       ASN  85  -7.978  -6.941  -1.261
  612    HB2  ASN  85           HB2      ASN  85  -9.454  -5.139  -2.389
  613    HB3  ASN  85           HB3      ASN  85  -8.551  -5.528  -3.851
  614   HD21  ASN  85          HD21      ASN  85 -10.077  -6.547  -5.022
  615   HD22  ASN  85          HD22      ASN  85 -10.890  -7.989  -4.527
  616    H    LYS  86           H        LYS  86  -5.197  -6.561  -1.582
  617    HA   LYS  86           HA       LYS  86  -4.714  -8.331  -3.862
  618    HB2  LYS  86           HB2      LYS  86  -3.787  -5.592  -3.611
  619    HB3  LYS  86           HB3      LYS  86  -2.430  -6.704  -3.688
  620    HG2  LYS  86           HG2      LYS  86  -2.802  -6.118  -5.902
  621    HG3  LYS  86           HG3      LYS  86  -3.603  -7.685  -5.749
  622    HD2  LYS  86           HD2      LYS  86  -5.695  -6.215  -5.176
  623    HD3  LYS  86           HD3      LYS  86  -4.788  -4.956  -6.018
  624    HE2  LYS  86           HE2      LYS  86  -5.541  -7.656  -7.133
  625    HE3  LYS  86           HE3      LYS  86  -6.299  -6.117  -7.540
  626    HZ1  LYS  86           HZ1      LYS  86  -3.409  -6.579  -7.950
  627    HZ2  LYS  86           HZ2      LYS  86  -4.393  -5.394  -8.649
  628    HZ3  LYS  86           HZ3      LYS  86  -4.549  -7.011  -9.123
  629    H    THR  87           H        THR  87  -2.444  -9.307  -3.671
  630    HA   THR  87           HA       THR  87  -1.819  -9.648  -0.817
  631    HB   THR  87           HB       THR  87  -1.068 -11.918  -1.276
  632    HG1  THR  87           HG1      THR  87  -2.161 -12.261  -3.727
  633   HG21  THR  87          HG21      THR  87  -3.255 -12.947  -1.814
  634   HG22  THR  87          HG22      THR  87  -3.851 -11.362  -2.309
  635   HG23  THR  87          HG23      THR  87  -3.389 -11.644  -0.633
  636    H    ILE  88           H        ILE  88   0.401 -10.136  -0.314
  637    HA   ILE  88           HA       ILE  88   2.193  -8.326  -1.459
  638    HB   ILE  88           HB       ILE  88   2.300 -10.407   0.619
  639   HG12  ILE  88          HG12      ILE  88   3.569  -8.529   1.759
  640   HG13  ILE  88          HG13      ILE  88   3.303  -7.575   0.305
  641   HG21  ILE  88          HG21      ILE  88   4.783  -9.624  -0.880
  642   HG22  ILE  88          HG22      ILE  88   4.205 -11.242  -0.479
  643   HG23  ILE  88          HG23      ILE  88   4.818 -10.185   0.794
  644   HD11  ILE  88          HD11      ILE  88   1.689  -7.040   2.029
  645   HD12  ILE  88          HD12      ILE  88   1.174  -8.723   2.090
  646   HD13  ILE  88          HD13      ILE  88   0.893  -7.769   0.634
  647    H    GLY  89           H        GLY  89   1.776 -11.800  -2.027
  648    HA2  GLY  89           HA2      GLY  89   4.073 -12.194  -3.609
  649    HA3  GLY  89           HA3      GLY  89   2.620 -13.182  -3.656
  650    H    ASP  90           H        ASP  90   0.796 -11.186  -4.499
  651    HA   ASP  90           HA       ASP  90   1.142 -11.325  -7.298
  652    HB2  ASP  90           HB2      ASP  90  -0.769  -9.755  -5.575
  653    HB3  ASP  90           HB3      ASP  90  -0.810  -9.683  -7.333
  654    H    LEU  91           H        LEU  91   1.660  -8.671  -5.006
  655    HA   LEU  91           HA       LEU  91   2.358  -6.820  -7.117
  656    HB2  LEU  91           HB2      LEU  91   1.638  -6.609  -4.386
  657    HB3  LEU  91           HB3      LEU  91   3.235  -5.910  -4.551
  658    HG   LEU  91           HG       LEU  91   1.691  -4.122  -4.784
  659   HD11  LEU  91          HD11      LEU  91   3.497  -4.734  -6.755
  660   HD12  LEU  91          HD12      LEU  91   2.652  -3.196  -6.569
  661   HD13  LEU  91          HD13      LEU  91   2.017  -4.423  -7.665
  662   HD21  LEU  91          HD21      LEU  91   0.024  -4.396  -6.838
  663   HD22  LEU  91          HD22      LEU  91  -0.400  -4.907  -5.205
  664   HD23  LEU  91          HD23      LEU  91   0.157  -6.096  -6.383
  665    H    LEU  92           H        LEU  92   4.005  -9.061  -5.072
  666    HA   LEU  92           HA       LEU  92   6.583  -7.976  -5.030
  667    HB2  LEU  92           HB2      LEU  92   5.889  -9.875  -3.649
  668    HB3  LEU  92           HB3      LEU  92   5.735 -10.873  -5.082
  669    HG   LEU  92           HG       LEU  92   8.170 -10.671  -5.464
  670   HD11  LEU  92          HD11      LEU  92   7.923  -8.822  -3.177
  671   HD12  LEU  92          HD12      LEU  92   9.050  -8.811  -4.534
  672   HD13  LEU  92          HD13      LEU  92   9.321  -9.897  -3.171
  673   HD21  LEU  92          HD21      LEU  92   7.283 -12.583  -4.248
  674   HD22  LEU  92          HD22      LEU  92   7.386 -11.685  -2.735
  675   HD23  LEU  92          HD23      LEU  92   8.856 -12.114  -3.607
  676    H    GLN  93           H        GLN  93   5.006 -10.056  -7.415
  677    HA   GLN  93           HA       GLN  93   7.234 -10.497  -9.076
  678    HB2  GLN  93           HB2      GLN  93   4.267 -10.427  -9.662
  679    HB3  GLN  93           HB3      GLN  93   5.472 -10.933 -10.841
  680    HG2  GLN  93           HG2      GLN  93   6.112 -12.796  -9.499
  681    HG3  GLN  93           HG3      GLN  93   5.128 -12.232  -8.149
  682   HE21  GLN  93          HE21      GLN  93   2.999 -12.702  -8.091
  683   HE22  GLN  93          HE22      GLN  93   2.189 -13.672  -9.271
  684    H    VAL  94           H        VAL  94   4.777  -7.959  -9.044
  685    HA   VAL  94           HA       VAL  94   5.645  -6.591 -11.368
  686    HB   VAL  94           HB       VAL  94   4.079  -5.615  -8.971
  687   HG11  VAL  94          HG11      VAL  94   4.940  -4.210 -11.451
  688   HG12  VAL  94          HG12      VAL  94   4.779  -3.600  -9.803
  689   HG13  VAL  94          HG13      VAL  94   3.340  -3.862 -10.790
  690   HG21  VAL  94          HG21      VAL  94   3.314  -7.405 -10.861
  691   HG22  VAL  94          HG22      VAL  94   2.776  -5.892 -11.587
  692   HG23  VAL  94          HG23      VAL  94   2.211  -6.349  -9.980
  693    H    LEU  95           H        LEU  95   6.377  -6.265  -7.934
  694    HA   LEU  95           HA       LEU  95   7.957  -3.945  -8.032
  695    HB2  LEU  95           HB2      LEU  95   8.022  -6.316  -6.162
  696    HB3  LEU  95           HB3      LEU  95   8.939  -4.848  -5.896
  697    HG   LEU  95           HG       LEU  95   5.928  -4.933  -6.088
  698   HD11  LEU  95          HD11      LEU  95   7.767  -5.452  -3.841
  699   HD12  LEU  95          HD12      LEU  95   6.105  -5.984  -4.101
  700   HD13  LEU  95          HD13      LEU  95   6.427  -4.355  -3.509
  701   HD21  LEU  95          HD21      LEU  95   5.921  -2.709  -5.544
  702   HD22  LEU  95          HD22      LEU  95   7.379  -2.792  -6.528
  703   HD23  LEU  95          HD23      LEU  95   7.503  -2.776  -4.771
  704    H    GLN  96           H        GLN  96   8.783  -7.361  -8.387
  705    HA   GLN  96           HA       GLN  96  11.585  -7.043  -8.502
  706    HB2  GLN  96           HB2      GLN  96   9.755  -9.197  -9.560
  707    HB3  GLN  96           HB3      GLN  96  11.509  -9.296  -9.663
  708    HG2  GLN  96           HG2      GLN  96  11.718  -9.312  -7.285
  709    HG3  GLN  96           HG3      GLN  96   9.999  -8.967  -7.082
  710   HE21  GLN  96          HE21      GLN  96  11.601 -11.198  -6.082
  711   HE22  GLN  96          HE22      GLN  96  10.843 -12.631  -6.678
  712    H    GLU  97           H        GLU  97   9.092  -7.005 -11.014
  713    HA   GLU  97           HA       GLU  97  10.800  -7.031 -13.244
  714    HB2  GLU  97           HB2      GLU  97   8.386  -7.438 -13.409
  715    HB3  GLU  97           HB3      GLU  97   8.059  -5.770 -12.950
  716    HG2  GLU  97           HG2      GLU  97   7.784  -5.999 -15.314
  717    HG3  GLU  97           HG3      GLU  97   9.213  -5.019 -15.002
  718    H    MET  98           H        MET  98   9.357  -4.270 -11.502
  719    HA   MET  98           HA       MET  98  10.700  -2.335 -13.114
  720    HB2  MET  98           HB2      MET  98   8.562  -1.913 -11.880
  721    HB3  MET  98           HB3      MET  98   9.491  -1.897 -10.386
  722    HG2  MET  98           HG2      MET  98   9.088   0.360 -11.133
  723    HG3  MET  98           HG3      MET  98  10.808  -0.012 -11.236
  724    HE1  MET  98           HE1      MET  98  10.113   2.427 -12.474
  725    HE2  MET  98           HE2      MET  98  10.357   2.416 -14.221
  726    HE3  MET  98           HE3      MET  98  11.618   1.804 -13.151
  727    H    GLY  99           H        GLY  99  11.365  -3.790  -9.957
  728    HA2  GLY  99           HA2      GLY  99  13.661  -4.119  -9.285
  729    HA3  GLY  99           HA3      GLY  99  14.076  -2.642 -10.141
  730    H    HIS 100           H        HIS 100  11.404  -3.151  -7.862
  731    HA   HIS 100           HA       HIS 100  12.167  -0.801  -6.377
  732    HB2  HIS 100           HB2      HIS 100   9.977  -2.844  -5.993
  733    HB3  HIS 100           HB3      HIS 100  10.222  -1.489  -4.899
  734    HD2  HIS 100           HD2      HIS 100   9.208   0.895  -5.729
  735    HE1  HIS 100           HE1      HIS 100   7.784  -0.379  -9.479
  736    H    ARG 101           H        ARG 101  14.211  -1.328  -5.530
  737    HA   ARG 101           HA       ARG 101  14.832  -3.636  -4.064
  738    HB2  ARG 101           HB2      ARG 101  16.015  -0.869  -4.061
  739    HB3  ARG 101           HB3      ARG 101  16.706  -2.200  -3.143
  740    HG2  ARG 101           HG2      ARG 101  16.881  -3.471  -5.303
  741    HG3  ARG 101           HG3      ARG 101  16.425  -1.980  -6.131
  742    HD2  ARG 101           HD2      ARG 101  18.796  -2.279  -4.287
  743    HD3  ARG 101           HD3      ARG 101  18.876  -2.350  -6.047
  744    HE   ARG 101           HE       ARG 101  18.494   0.013  -4.403
  745   HH11  ARG 101          HH11      ARG 101  18.663   2.022  -5.463
  746   HH12  ARG 101          HH12      ARG 101  18.675   2.079  -7.194
  747   HH21  ARG 101          HH21      ARG 101  18.394  -1.386  -7.595
  748   HH22  ARG 101          HH22      ARG 101  18.523   0.137  -8.410
  749    H    ARG 102           H        ARG 102  13.676  -0.461  -2.927
  750    HA   ARG 102           HA       ARG 102  13.923  -1.007  -0.172
  751    HB2  ARG 102           HB2      ARG 102  13.618   1.272  -1.046
  752    HB3  ARG 102           HB3      ARG 102  11.981   0.861  -1.546
  753    HG2  ARG 102           HG2      ARG 102  11.819   2.069   0.492
  754    HG3  ARG 102           HG3      ARG 102  11.457   0.376   0.852
  755    HD2  ARG 102           HD2      ARG 102  12.897   1.271   2.569
  756    HD3  ARG 102           HD3      ARG 102  13.784   0.078   1.619
  757    HE   ARG 102           HE       ARG 102  14.209   2.681   0.590
  758   HH11  ARG 102          HH11      ARG 102  16.211   3.713   0.944
  759   HH12  ARG 102          HH12      ARG 102  17.247   3.155   2.213
  760   HH21  ARG 102          HH21      ARG 102  15.078   0.607   3.247
  761   HH22  ARG 102          HH22      ARG 102  16.602   1.382   3.527
  762    H    ALA 103           H        ALA 103  11.292  -1.490  -2.448
  763    HA   ALA 103           HA       ALA 103   9.297  -2.272  -0.631
  764    HB1  ALA 103           HB1      ALA 103   9.646  -3.158  -3.497
  765    HB2  ALA 103           HB2      ALA 103   8.848  -1.674  -2.971
  766    HB3  ALA 103           HB3      ALA 103   8.162  -3.243  -2.546
  767    H    ILE 104           H        ILE 104  11.845  -4.081  -2.267
  768    HA   ILE 104           HA       ILE 104  11.034  -6.680  -1.581
  769    HB   ILE 104           HB       ILE 104  13.808  -5.576  -2.075
  770   HG12  ILE 104          HG12      ILE 104  12.298  -5.394  -3.993
  771   HG13  ILE 104          HG13      ILE 104  13.545  -6.598  -4.298
  772   HG21  ILE 104          HG21      ILE 104  13.156  -8.045  -0.930
  773   HG22  ILE 104          HG22      ILE 104  14.712  -7.551  -1.598
  774   HG23  ILE 104          HG23      ILE 104  13.542  -8.390  -2.617
  775   HD11  ILE 104          HD11      ILE 104  11.656  -8.211  -3.351
  776   HD12  ILE 104          HD12      ILE 104  11.756  -7.753  -5.050
  777   HD13  ILE 104          HD13      ILE 104  10.628  -6.924  -3.979
  778    H    HIS 105           H        HIS 105  13.147  -4.374   0.117
  779    HA   HIS 105           HA       HIS 105  13.830  -6.095   2.248
  780    HB2  HIS 105           HB2      HIS 105  13.806  -3.091   1.997
  781    HB3  HIS 105           HB3      HIS 105  14.324  -3.904   3.470
  782    HD2  HIS 105           HD2      HIS 105  15.740  -2.764   0.157
  783    HE1  HIS 105           HE1      HIS 105  18.567  -5.459   1.738
  784    H    LEU 106           H        LEU 106  11.181  -3.758   1.867
  785    HA   LEU 106           HA       LEU 106  10.204  -4.202   4.541
  786    HB2  LEU 106           HB2      LEU 106   9.724  -2.351   2.430
  787    HB3  LEU 106           HB3      LEU 106   8.187  -3.036   2.919
  788    HG   LEU 106           HG       LEU 106   8.403  -1.117   4.230
  789   HD11  LEU 106          HD11      LEU 106   8.152  -1.931   6.320
  790   HD12  LEU 106          HD12      LEU 106   9.628  -2.895   6.245
  791   HD13  LEU 106          HD13      LEU 106   8.159  -3.468   5.454
  792   HD21  LEU 106          HD21      LEU 106  10.512  -0.681   5.569
  793   HD22  LEU 106          HD22      LEU 106  10.623  -0.443   3.826
  794   HD23  LEU 106          HD23      LEU 106  11.284  -1.904   4.561
  795    H    ILE 107           H        ILE 107   9.651  -5.701   1.466
  796    HA   ILE 107           HA       ILE 107   7.060  -6.711   1.915
  797    HB   ILE 107           HB       ILE 107   8.560  -6.684  -0.258
  798   HG12  ILE 107          HG12      ILE 107   7.101  -8.678  -1.088
  799   HG13  ILE 107          HG13      ILE 107   6.388  -8.592   0.521
  800   HG21  ILE 107          HG21      ILE 107   9.053  -9.454   0.823
  801   HG22  ILE 107          HG22      ILE 107  10.265  -8.221   0.468
  802   HG23  ILE 107          HG23      ILE 107   9.343  -8.957  -0.845
  803   HD11  ILE 107          HD11      ILE 107   5.090  -7.338  -1.108
  804   HD12  ILE 107          HD12      ILE 107   6.499  -6.341  -1.474
  805   HD13  ILE 107          HD13      ILE 107   5.762  -6.273   0.127
  806    H    THR 108           H        THR 108  10.092  -7.619   3.233
  807    HA   THR 108           HA       THR 108   9.431 -10.328   3.878
  808    HB   THR 108           HB       THR 108  11.450 -10.322   5.248
  809    HG1  THR 108           HG1      THR 108  11.808  -7.575   4.582
  810   HG21  THR 108          HG21      THR 108  11.642  -9.047   2.532
  811   HG22  THR 108          HG22      THR 108  11.925 -10.729   2.983
  812   HG23  THR 108          HG23      THR 108  13.078  -9.484   3.459
  813    H    ASN 109           H        ASN 109   8.409  -7.380   5.151
  814    HA   ASN 109           HA       ASN 109   8.161  -8.342   7.884
  815    HB2  ASN 109           HB2      ASN 109   7.454  -5.726   6.562
  816    HB3  ASN 109           HB3      ASN 109   7.032  -6.088   8.235
  817   HD21  ASN 109          HD21      ASN 109   8.802  -6.612   9.692
  818   HD22  ASN 109          HD22      ASN 109  10.343  -5.875   9.434
  819    H    TYR 110           H        TYR 110   6.501  -9.061   5.223
  820    HA   TYR 110           HA       TYR 110   3.803  -8.601   5.834
  821    HB2  TYR 110           HB2      TYR 110   4.352  -9.309   3.628
  822    HB3  TYR 110           HB3      TYR 110   5.164 -10.753   4.215
  823    HD1  TYR 110           HD1      TYR 110   1.765  -9.168   4.073
  824    HD2  TYR 110           HD2      TYR 110   4.032 -12.771   4.264
  825    HE1  TYR 110           HE1      TYR 110  -0.286 -10.477   3.762
  826    HE2  TYR 110           HE2      TYR 110   1.980 -14.081   3.951
  827    HH   TYR 110           HH       TYR 110  -0.205 -13.951   3.284
  828    H    GLY 111           H        GLY 111   5.841 -11.439   6.561
  829    HA2  GLY 111           HA2      GLY 111   5.077 -11.993   9.073
  830    HA3  GLY 111           HA3      GLY 111   3.720 -12.616   8.149
  831    H    ALA 112           H        ALA 112   4.804 -14.477   9.552
  832    HA   ALA 112           HA       ALA 112   6.915 -15.800   8.018
  833    HB1  ALA 112           HB1      ALA 112   6.733 -17.463   9.994
  834    HB2  ALA 112           HB2      ALA 112   5.803 -16.182  10.771
  835    HB3  ALA 112           HB3      ALA 112   7.467 -15.883  10.271
  836    H    VAL 113           H        VAL 113   3.704 -15.621   7.771
  837    HA   VAL 113           HA       VAL 113   3.449 -18.422   6.907
  838    HB   VAL 113           HB       VAL 113   1.025 -18.307   7.497
  839   HG11  VAL 113          HG11      VAL 113   1.941 -19.499   9.169
  840   HG12  VAL 113          HG12      VAL 113   1.692 -18.040  10.127
  841   HG13  VAL 113          HG13      VAL 113   3.264 -18.352   9.390
  842   HG21  VAL 113          HG21      VAL 113   0.038 -16.448   8.244
  843   HG22  VAL 113          HG22      VAL 113   1.505 -15.592   7.768
  844   HG23  VAL 113          HG23      VAL 113   1.314 -16.159   9.428
  845    H    LEU 114           H        LEU 114   1.917 -18.790   5.175
  846    HA   LEU 114           HA       LEU 114   2.227 -16.970   3.047
  847    HB2  LEU 114           HB2      LEU 114   0.440 -19.369   3.387
  848    HB3  LEU 114           HB3      LEU 114   0.549 -18.463   1.890
  849    HG   LEU 114           HG       LEU 114   2.903 -19.819   3.210
  850   HD11  LEU 114          HD11      LEU 114   2.637 -21.426   1.268
  851   HD12  LEU 114          HD12      LEU 114   1.012 -20.769   1.078
  852   HD13  LEU 114          HD13      LEU 114   1.466 -21.573   2.579
  853   HD21  LEU 114          HD21      LEU 114   2.507 -18.211   0.742
  854   HD22  LEU 114          HD22      LEU 114   3.623 -19.575   0.675
  855   HD23  LEU 114          HD23      LEU 114   3.884 -18.280   1.841
  856    H    SER 115           H        SER 115  -0.519 -17.598   5.201
  857    HA   SER 115           HA       SER 115  -1.755 -15.140   4.165
  858    HB2  SER 115           HB2      SER 115  -3.189 -17.744   4.747
  859    HB3  SER 115           HB3      SER 115  -3.989 -16.218   4.375
  860    HG   SER 115           HG       SER 115  -2.129 -16.729   2.515
  861    HA   PRO 116           HA       PRO 116  -2.105 -14.128   8.462
  862    HB2  PRO 116           HB2      PRO 116  -3.900 -12.134   8.352
  863    HB3  PRO 116           HB3      PRO 116  -2.275 -11.957   7.680
  864    HG2  PRO 116           HG2      PRO 116  -4.853 -12.557   6.276
  865    HG3  PRO 116           HG3      PRO 116  -3.557 -11.441   5.805
  866    HD2  PRO 116           HD2      PRO 116  -3.843 -13.947   4.758
  867    HD3  PRO 116           HD3      PRO 116  -2.283 -13.112   4.887
  868    H    SER 117           H        SER 117  -3.230 -16.407   8.537
  869    HA   SER 117           HA       SER 117  -6.056 -16.076   9.285
  870    HB2  SER 117           HB2      SER 117  -4.498 -18.585   8.614
  871    HB3  SER 117           HB3      SER 117  -6.200 -18.544   9.070
  872    HG   SER 117           HG       SER 117  -5.628 -16.816   7.047
  873    H    GLU 118           H        GLU 118  -6.756 -16.527  11.320
  874    HA   GLU 118           HA       GLU 118  -4.760 -17.495  13.254
  875    HB2  GLU 118           HB2      GLU 118  -6.716 -15.213  13.590
  876    HB3  GLU 118           HB3      GLU 118  -5.842 -15.948  14.928
  877    HG2  GLU 118           HG2      GLU 118  -3.731 -15.263  13.980
  878    HG3  GLU 118           HG3      GLU 118  -4.545 -14.631  12.550
  879    H    LYS 119           H        LYS 119  -5.562 -18.732  14.980
  880    HA   LYS 119           HA       LYS 119  -7.898 -20.261  14.364
  881    HB2  LYS 119           HB2      LYS 119  -6.076 -20.269  16.776
  882    HB3  LYS 119           HB3      LYS 119  -7.385 -21.416  16.528
  883    HG2  LYS 119           HG2      LYS 119  -6.301 -22.216  14.487
  884    HG3  LYS 119           HG3      LYS 119  -4.987 -21.064  14.737
  885    HD2  LYS 119           HD2      LYS 119  -4.459 -22.154  16.877
  886    HD3  LYS 119           HD3      LYS 119  -5.752 -23.321  16.593
  887    HE2  LYS 119           HE2      LYS 119  -3.337 -22.916  14.831
  888    HE3  LYS 119           HE3      LYS 119  -3.535 -24.214  16.007
  889    HZ1  LYS 119           HZ1      LYS 119  -4.276 -25.288  14.179
  890    HZ2  LYS 119           HZ2      LYS 119  -4.765 -23.878  13.388
  891    HZ3  LYS 119           HZ3      LYS 119  -5.740 -24.549  14.595
  892    H    SER 120           H        SER 120  -9.861 -20.337  15.444
  893    HA   SER 120           HA       SER 120 -10.360 -18.147  17.351
  894    HB2  SER 120           HB2      SER 120 -12.223 -19.183  15.197
  895    HB3  SER 120           HB3      SER 120 -12.642 -17.965  16.401
  896    HG   SER 120           HG       SER 120 -10.351 -17.515  14.882
  897    H    TYR 121           H        TYR 121 -11.768 -18.572  19.060
  898    HA   TYR 121           HA       TYR 121 -12.247 -21.438  19.532
  899    HB2  TYR 121           HB2      TYR 121 -11.989 -19.157  21.505
  900    HB3  TYR 121           HB3      TYR 121 -12.344 -20.825  21.941
  901    HD1  TYR 121           HD1      TYR 121  -9.759 -18.467  20.932
  902    HD2  TYR 121           HD2      TYR 121 -10.615 -22.568  21.682
  903    HE1  TYR 121           HE1      TYR 121  -7.350 -18.942  21.050
  904    HE2  TYR 121           HE2      TYR 121  -8.207 -23.052  21.803
  905    HH   TYR 121           HH       TYR 121  -5.969 -21.121  22.392
  906    H    GLN 122           H        GLN 122 -14.141 -21.105  18.105
  907    HA   GLN 122           HA       GLN 122 -16.367 -20.964  17.742
  908    HB2  GLN 122           HB2      GLN 122 -16.337 -22.381  19.822
  909    HB3  GLN 122           HB3      GLN 122 -16.660 -20.923  20.751
  910    HG2  GLN 122           HG2      GLN 122 -18.702 -22.159  20.386
  911    HG3  GLN 122           HG3      GLN 122 -18.763 -20.623  19.520
  912   HE21  GLN 122          HE21      GLN 122 -19.774 -20.857  17.663
  913   HE22  GLN 122          HE22      GLN 122 -19.624 -22.194  16.581
  914    H    GLU 123           H        GLU 123 -16.864 -19.208  20.737
  915    HA   GLU 123           HA       GLU 123 -17.836 -16.938  19.196
  916    HB2  GLU 123           HB2      GLU 123 -18.018 -17.622  22.132
  917    HB3  GLU 123           HB3      GLU 123 -18.631 -16.125  21.446
  918    HG2  GLU 123           HG2      GLU 123 -20.198 -17.345  20.075
  919    HG3  GLU 123           HG3      GLU 123 -19.527 -18.880  20.623
  920    H    GLY 124           H        GLY 124 -14.972 -17.858  20.691
  921    HA2  GLY 124           HA2      GLY 124 -14.218 -15.093  21.348
  922    HA3  GLY 124           HA3      GLY 124 -13.329 -16.537  21.809
  Start of MODEL   20
    1    H1   SER   1           HT1      SER   1  -9.008  20.662 -12.703
    2    H2   SER   1           HT2      SER   1  -8.027  20.773 -11.326
    3    H3   SER   1           HT3      SER   1  -9.709  20.894 -11.181
    4    HA   SER   1           HA       SER   1  -9.889  18.590 -12.056
    5    HB2  SER   1           HB2      SER   1  -7.166  17.915 -11.245
    6    HB3  SER   1           HB3      SER   1  -8.055  17.452 -12.700
    7    HG   SER   1           HG       SER   1  -7.436  20.065 -12.780
    8    H    GLU   2           H        GLU   2  -8.957  20.512  -9.543
    9    HA   GLU   2           HA       GLU   2  -9.115  20.424  -7.280
   10    HB2  GLU   2           HB2      GLU   2 -10.894  18.047  -7.846
   11    HB3  GLU   2           HB3      GLU   2 -10.796  18.907  -6.316
   12    HG2  GLU   2           HG2      GLU   2 -11.664  20.153  -8.916
   13    HG3  GLU   2           HG3      GLU   2 -12.762  19.521  -7.692
   14    H    PHE   3           H        PHE   3  -6.754  19.468  -7.983
   15    HA   PHE   3           HA       PHE   3  -6.147  16.826  -7.216
   16    HB2  PHE   3           HB2      PHE   3  -4.488  19.318  -7.492
   17    HB3  PHE   3           HB3      PHE   3  -3.781  17.830  -6.875
   18    HD1  PHE   3           HD1      PHE   3  -4.828  19.643  -9.797
   19    HD2  PHE   3           HD2      PHE   3  -3.793  15.788  -8.319
   20    HE1  PHE   3           HE1      PHE   3  -4.445  18.867 -12.099
   21    HE2  PHE   3           HE2      PHE   3  -3.406  15.006 -10.623
   22    HZ   PHE   3           HZ       PHE   3  -3.731  16.547 -12.514
   23    H    GLY   4           H        GLY   4  -6.211  19.848  -5.386
   24    HA2  GLY   4           HA2      GLY   4  -6.656  20.024  -3.084
   25    HA3  GLY   4           HA3      GLY   4  -6.333  18.303  -2.915
   26    H    SER   5           H        SER   5  -3.897  17.882  -3.749
   27    HA   SER   5           HA       SER   5  -1.701  17.968  -3.197
   28    HB2  SER   5           HB2      SER   5  -2.213  20.948  -3.061
   29    HB3  SER   5           HB3      SER   5  -0.619  20.191  -3.091
   30    HG   SER   5           HG       SER   5  -1.416  20.910  -5.175
   31    H    MET   6           H        MET   6  -3.417  17.336  -1.105
   32    HA   MET   6           HA       MET   6  -2.037  18.579   1.191
   33    HB2  MET   6           HB2      MET   6  -4.855  17.482   1.105
   34    HB3  MET   6           HB3      MET   6  -4.052  18.108   2.537
   35    HG2  MET   6           HG2      MET   6  -4.675  19.696   0.056
   36    HG3  MET   6           HG3      MET   6  -5.614  19.717   1.549
   37    HE1  MET   6           HE1      MET   6  -5.291  22.498   1.561
   38    HE2  MET   6           HE2      MET   6  -4.459  22.217   0.032
   39    HE3  MET   6           HE3      MET   6  -3.700  23.206   1.279
   40    H    ALA   7           H        ALA   7  -1.063  17.239   2.622
   41    HA   ALA   7           HA       ALA   7  -1.695  14.403   2.649
   42    HB1  ALA   7           HB1      ALA   7   0.013  14.711   0.849
   43    HB2  ALA   7           HB2      ALA   7   0.522  13.645   2.159
   44    HB3  ALA   7           HB3      ALA   7   1.128  15.299   2.082
   45    H    GLY   8           H        GLY   8  -0.772  13.284   4.470
   46    HA2  GLY   8           HA2      GLY   8   0.820  14.602   6.418
   47    HA3  GLY   8           HA3      GLY   8  -0.878  14.670   6.867
   48    H    ASN   9           H        ASN   9   0.591  13.419   8.623
   49    HA   ASN   9           HA       ASN   9   0.965  11.491   9.770
   50    HB2  ASN   9           HB2      ASN   9  -1.572  11.432   9.326
   51    HB3  ASN   9           HB3      ASN   9  -1.199  10.210   8.114
   52   HD21  ASN   9          HD21      ASN   9  -2.141   8.495   9.102
   53   HD22  ASN   9          HD22      ASN   9  -1.607   7.838  10.608
   54    H    CYS  10           H        CYS  10   2.732  11.826   7.704
   55    HA   CYS  10           HA       CYS  10   3.073   9.084   6.684
   56    HB2  CYS  10           HB2      CYS  10   3.978  11.682   5.422
   57    HB3  CYS  10           HB3      CYS  10   4.345  10.077   4.800
   58    HG   CYS  10           HG       CYS  10   1.089  10.959   5.220
   59    H    GLY  11           H        GLY  11   5.152   8.186   6.738
   60    HA2  GLY  11           HA2      GLY  11   7.448   8.134   7.256
   61    HA3  GLY  11           HA3      GLY  11   7.295   9.720   7.997
   62    H    ALA  12           H        ALA  12   4.768   8.234   9.273
   63    HA   ALA  12           HA       ALA  12   6.287   7.381  11.633
   64    HB1  ALA  12           HB1      ALA  12   3.917   8.915  11.279
   65    HB2  ALA  12           HB2      ALA  12   4.771   8.535  12.775
   66    HB3  ALA  12           HB3      ALA  12   3.507   7.455  12.183
   67    H    ARG  13           H        ARG  13   6.357   5.559   9.608
   68    HA   ARG  13           HA       ARG  13   4.309   3.633   9.572
   69    HB2  ARG  13           HB2      ARG  13   6.103   3.800   7.881
   70    HB3  ARG  13           HB3      ARG  13   7.273   3.269   9.078
   71    HG2  ARG  13           HG2      ARG  13   6.203   1.101   9.210
   72    HG3  ARG  13           HG3      ARG  13   4.944   1.632   8.093
   73    HD2  ARG  13           HD2      ARG  13   6.578   0.319   6.899
   74    HD3  ARG  13           HD3      ARG  13   6.676   1.996   6.370
   75    HE   ARG  13           HE       ARG  13   8.601   0.661   8.159
   76   HH11  ARG  13          HH11      ARG  13  10.726   1.466   8.053
   77   HH12  ARG  13          HH12      ARG  13  11.078   2.829   7.046
   78   HH21  ARG  13          HH21      ARG  13   7.789   3.206   5.915
   79   HH22  ARG  13          HH22      ARG  13   9.405   3.820   5.828
   80    H    GLY  14           H        GLY  14   7.293   3.809  11.498
   81    HA2  GLY  14           HA2      GLY  14   7.529   3.113  13.726
   82    HA3  GLY  14           HA3      GLY  14   6.003   2.257  13.595
   83    H    ALA  15           H        ALA  15   8.500   1.327  14.730
   84    HA   ALA  15           HA       ALA  15   9.820  -0.483  13.013
   85    HB1  ALA  15           HB1      ALA  15  10.789   0.254  15.132
   86    HB2  ALA  15           HB2      ALA  15  10.690  -1.504  15.057
   87    HB3  ALA  15           HB3      ALA  15   9.521  -0.595  16.014
   88    H    LEU  16           H        LEU  16   7.038  -0.811  15.142
   89    HA   LEU  16           HA       LEU  16   6.657  -3.589  14.309
   90    HB2  LEU  16           HB2      LEU  16   5.169  -1.952  16.370
   91    HB3  LEU  16           HB3      LEU  16   4.919  -3.656  16.050
   92    HG   LEU  16           HG       LEU  16   7.463  -2.444  17.139
   93   HD11  LEU  16          HD11      LEU  16   5.537  -2.404  18.703
   94   HD12  LEU  16          HD12      LEU  16   6.860  -3.440  19.239
   95   HD13  LEU  16          HD13      LEU  16   5.410  -4.155  18.532
   96   HD21  LEU  16          HD21      LEU  16   7.910  -4.921  17.630
   97   HD22  LEU  16          HD22      LEU  16   8.123  -4.358  15.971
   98   HD23  LEU  16          HD23      LEU  16   6.668  -5.247  16.422
   99    H    SER  17           H        SER  17   4.678  -4.280  13.349
  100    HA   SER  17           HA       SER  17   3.623  -2.389  11.489
  101    HB2  SER  17           HB2      SER  17   1.988  -4.479  11.175
  102    HB3  SER  17           HB3      SER  17   3.642  -4.474  10.558
  103    HG   SER  17           HG       SER  17   4.115  -6.021  11.892
  104    H    ALA  18           H        ALA  18   2.339  -0.815  12.188
  105    HA   ALA  18           HA       ALA  18   0.315  -1.307  14.224
  106    HB1  ALA  18           HB1      ALA  18   0.032   1.066  14.309
  107    HB2  ALA  18           HB2      ALA  18   0.951   1.282  12.819
  108    HB3  ALA  18           HB3      ALA  18   1.763   0.726  14.285
  109    H    HIS  19           H        HIS  19   0.561  -1.495  10.925
  110    HA   HIS  19           HA       HIS  19  -2.228  -0.744  10.428
  111    HB2  HIS  19           HB2      HIS  19   0.055  -1.235   8.512
  112    HB3  HIS  19           HB3      HIS  19  -1.590  -0.881   8.018
  113    HD2  HIS  19           HD2      HIS  19  -2.317   1.764   8.105
  114    HE1  HIS  19           HE1      HIS  19   1.346   3.267   9.552
  115    H    THR  20           H        THR  20  -1.189  -3.323  11.678
  116    HA   THR  20           HA       THR  20  -1.716  -5.362   9.724
  117    HB   THR  20           HB       THR  20  -1.476  -5.593  12.733
  118    HG1  THR  20           HG1      THR  20   0.622  -5.580  12.399
  119   HG21  THR  20          HG21      THR  20  -0.718  -7.900  11.127
  120   HG22  THR  20          HG22      THR  20  -2.424  -7.488  10.951
  121   HG23  THR  20          HG23      THR  20  -1.754  -7.809  12.550
  122    H    LEU  21           H        LEU  21  -3.655  -5.991   9.067
  123    HA   LEU  21           HA       LEU  21  -5.807  -6.427  10.942
  124    HB2  LEU  21           HB2      LEU  21  -5.737  -4.058   9.322
  125    HB3  LEU  21           HB3      LEU  21  -7.068  -5.076   8.808
  126    HG   LEU  21           HG       LEU  21  -7.232  -5.038  11.602
  127   HD11  LEU  21          HD11      LEU  21  -5.711  -3.167  11.712
  128   HD12  LEU  21          HD12      LEU  21  -7.347  -2.626  12.093
  129   HD13  LEU  21          HD13      LEU  21  -6.654  -2.291  10.506
  130   HD21  LEU  21          HD21      LEU  21  -8.744  -3.675   9.393
  131   HD22  LEU  21          HD22      LEU  21  -9.233  -3.545  11.082
  132   HD23  LEU  21          HD23      LEU  21  -9.181  -5.125  10.300
  133    H    LEU  22           H        LEU  22  -7.775  -7.351   9.684
  134    HA   LEU  22           HA       LEU  22  -6.893  -9.637   8.302
  135    HB2  LEU  22           HB2      LEU  22  -8.931  -9.601   9.625
  136    HB3  LEU  22           HB3      LEU  22  -9.658  -8.451   8.520
  137    HG   LEU  22           HG       LEU  22  -9.581 -10.168   6.729
  138   HD11  LEU  22          HD11      LEU  22  -9.202 -12.527   7.433
  139   HD12  LEU  22          HD12      LEU  22  -8.567 -11.919   8.960
  140   HD13  LEU  22          HD13      LEU  22  -7.749 -11.527   7.448
  141   HD21  LEU  22          HD21      LEU  22 -11.107 -10.523   9.258
  142   HD22  LEU  22          HD22      LEU  22 -11.232 -11.769   8.014
  143   HD23  LEU  22          HD23      LEU  22 -11.676 -10.104   7.643
  144    H    PHE  23           H        PHE  23  -8.645  -6.771   7.018
  145    HA   PHE  23           HA       PHE  23  -8.244  -7.782   4.308
  146    HB2  PHE  23           HB2      PHE  23  -9.727  -5.344   5.309
  147    HB3  PHE  23           HB3      PHE  23  -9.618  -5.818   3.619
  148    HD1  PHE  23           HD1      PHE  23 -11.230  -6.425   6.805
  149    HD2  PHE  23           HD2      PHE  23 -10.707  -7.891   2.843
  150    HE1  PHE  23           HE1      PHE  23 -13.204  -7.865   7.081
  151    HE2  PHE  23           HE2      PHE  23 -12.682  -9.332   3.111
  152    HZ   PHE  23           HZ       PHE  23 -13.934  -9.320   5.232
  153    H    ASP  24           H        ASP  24  -7.195  -5.191   6.383
  154    HA   ASP  24           HA       ASP  24  -5.400  -4.232   4.287
  155    HB2  ASP  24           HB2      ASP  24  -4.969  -2.312   5.988
  156    HB3  ASP  24           HB3      ASP  24  -6.435  -2.297   5.018
  157    H    LEU  25           H        LEU  25  -4.220  -6.219   4.655
  158    HA   LEU  25           HA       LEU  25  -2.910  -7.091   6.863
  159    HB2  LEU  25           HB2      LEU  25  -1.954  -6.926   4.018
  160    HB3  LEU  25           HB3      LEU  25  -1.056  -7.771   5.267
  161    HG   LEU  25           HG       LEU  25  -3.871  -8.438   4.413
  162   HD11  LEU  25          HD11      LEU  25  -2.721  -9.213   2.623
  163   HD12  LEU  25          HD12      LEU  25  -2.496 -10.586   3.710
  164   HD13  LEU  25          HD13      LEU  25  -1.214  -9.389   3.524
  165   HD21  LEU  25          HD21      LEU  25  -3.230 -10.588   5.697
  166   HD22  LEU  25          HD22      LEU  25  -3.737  -9.165   6.607
  167   HD23  LEU  25          HD23      LEU  25  -2.025  -9.566   6.477
  168    HA   PRO  26           HA       PRO  26   0.102  -4.465   8.718
  169    HB2  PRO  26           HB2      PRO  26   2.407  -5.977   7.904
  170    HB3  PRO  26           HB3      PRO  26   1.618  -5.941   9.480
  171    HG2  PRO  26           HG2      PRO  26   1.326  -7.875   7.274
  172    HG3  PRO  26           HG3      PRO  26   1.048  -8.095   9.009
  173    HD2  PRO  26           HD2      PRO  26  -0.985  -7.987   7.274
  174    HD3  PRO  26           HD3      PRO  26  -1.116  -7.262   8.890
  175    HA   PRO  27           HA       PRO  27   1.858  -1.529   6.027
  176    HB2  PRO  27           HB2      PRO  27   4.414  -1.217   7.099
  177    HB3  PRO  27           HB3      PRO  27   2.965  -0.328   7.561
  178    HG2  PRO  27           HG2      PRO  27   4.259  -2.638   8.852
  179    HG3  PRO  27           HG3      PRO  27   3.342  -1.313   9.576
  180    HD2  PRO  27           HD2      PRO  27   2.329  -3.805   9.300
  181    HD3  PRO  27           HD3      PRO  27   1.322  -2.355   9.227
  182    H    ALA  28           H        ALA  28   3.244  -4.599   6.229
  183    HA   ALA  28           HA       ALA  28   5.513  -4.421   4.634
  184    HB1  ALA  28           HB1      ALA  28   4.530  -6.814   3.878
  185    HB2  ALA  28           HB2      ALA  28   3.579  -6.543   5.337
  186    HB3  ALA  28           HB3      ALA  28   5.341  -6.540   5.421
  187    H    LEU  29           H        LEU  29   2.079  -4.480   3.773
  188    HA   LEU  29           HA       LEU  29   2.859  -4.193   0.954
  189    HB2  LEU  29           HB2      LEU  29   0.885  -5.795   2.087
  190    HB3  LEU  29           HB3      LEU  29   0.009  -4.437   1.430
  191    HG   LEU  29           HG       LEU  29   0.788  -4.830  -0.762
  192   HD11  LEU  29          HD11      LEU  29   2.913  -6.243   0.628
  193   HD12  LEU  29          HD12      LEU  29   2.895  -5.536  -0.986
  194   HD13  LEU  29          HD13      LEU  29   2.270  -7.163  -0.729
  195   HD21  LEU  29          HD21      LEU  29  -0.390  -7.030   0.776
  196   HD22  LEU  29          HD22      LEU  29   0.313  -7.498  -0.771
  197   HD23  LEU  29          HD23      LEU  29  -0.936  -6.256  -0.712
  198    H    LEU  30           H        LEU  30  -0.036  -3.027   2.681
  199    HA   LEU  30           HA       LEU  30  -0.261  -0.707   1.104
  200    HB2  LEU  30           HB2      LEU  30  -2.170  -1.722   2.271
  201    HB3  LEU  30           HB3      LEU  30  -1.458  -1.295   3.814
  202    HG   LEU  30           HG       LEU  30  -1.704   1.098   3.236
  203   HD11  LEU  30          HD11      LEU  30  -3.263   1.630   1.335
  204   HD12  LEU  30          HD12      LEU  30  -2.998  -0.017   0.765
  205   HD13  LEU  30          HD13      LEU  30  -1.644   1.106   0.873
  206   HD21  LEU  30          HD21      LEU  30  -3.480  -0.404   4.390
  207   HD22  LEU  30          HD22      LEU  30  -4.382  -0.177   2.890
  208   HD23  LEU  30          HD23      LEU  30  -3.923   1.220   3.863
  209    H    GLY  31           H        GLY  31   1.037  -1.095   4.407
  210    HA2  GLY  31           HA2      GLY  31   1.359   1.626   4.985
  211    HA3  GLY  31           HA3      GLY  31   2.269   0.332   5.715
  212    H    GLU  32           H        GLU  32   3.869  -0.626   3.840
  213    HA   GLU  32           HA       GLU  32   5.796   1.450   3.564
  214    HB2  GLU  32           HB2      GLU  32   6.312  -0.927   4.076
  215    HB3  GLU  32           HB3      GLU  32   5.888  -1.332   2.416
  216    HG2  GLU  32           HG2      GLU  32   7.928   0.779   2.852
  217    HG3  GLU  32           HG3      GLU  32   8.383  -0.892   3.159
  218    H    LEU  33           H        LEU  33   3.764  -0.278   1.198
  219    HA   LEU  33           HA       LEU  33   5.059   0.897  -1.029
  220    HB2  LEU  33           HB2      LEU  33   2.330  -0.378  -0.851
  221    HB3  LEU  33           HB3      LEU  33   3.105   0.139  -2.345
  222    HG   LEU  33           HG       LEU  33   4.163  -1.977  -0.468
  223   HD11  LEU  33          HD11      LEU  33   3.609  -3.529  -2.293
  224   HD12  LEU  33          HD12      LEU  33   2.837  -2.205  -3.165
  225   HD13  LEU  33          HD13      LEU  33   2.182  -2.743  -1.617
  226   HD21  LEU  33          HD21      LEU  33   5.312  -0.575  -2.790
  227   HD22  LEU  33          HD22      LEU  33   5.491  -2.329  -2.782
  228   HD23  LEU  33          HD23      LEU  33   6.106  -1.374  -1.433
  229    H    CYS  34           H        CYS  34   2.208   1.948   0.837
  230    HA   CYS  34           HA       CYS  34   1.671   4.048  -1.062
  231    HB2  CYS  34           HB2      CYS  34  -0.123   4.721   0.317
  232    HB3  CYS  34           HB3      CYS  34  -0.083   2.964   0.416
  233    HG   CYS  34           HG       CYS  34   0.816   2.777   2.945
  234    H    ALA  35           H        ALA  35   3.475   3.793   1.950
  235    HA   ALA  35           HA       ALA  35   3.775   6.667   2.160
  236    HB1  ALA  35           HB1      ALA  35   5.573   5.527   3.930
  237    HB2  ALA  35           HB2      ALA  35   4.222   4.391   3.883
  238    HB3  ALA  35           HB3      ALA  35   3.938   6.084   4.291
  239    H    VAL  36           H        VAL  36   6.064   3.954   1.701
  240    HA   VAL  36           HA       VAL  36   8.301   5.625   1.284
  241    HB   VAL  36           HB       VAL  36   7.853   2.714   0.617
  242   HG11  VAL  36          HG11      VAL  36   9.601   3.948  -0.831
  243   HG12  VAL  36          HG12      VAL  36  10.087   2.464  -0.009
  244   HG13  VAL  36          HG13      VAL  36  10.551   4.029   0.655
  245   HG21  VAL  36          HG21      VAL  36   9.438   2.428   2.532
  246   HG22  VAL  36          HG22      VAL  36   7.878   3.130   2.965
  247   HG23  VAL  36          HG23      VAL  36   9.302   4.161   2.828
  248    H    LEU  37           H        LEU  37   6.140   4.002  -1.067
  249    HA   LEU  37           HA       LEU  37   7.652   4.943  -3.297
  250    HB2  LEU  37           HB2      LEU  37   4.822   3.918  -3.252
  251    HB3  LEU  37           HB3      LEU  37   5.778   4.211  -4.694
  252    HG   LEU  37           HG       LEU  37   6.326   2.126  -2.579
  253   HD11  LEU  37          HD11      LEU  37   5.217   2.050  -5.357
  254   HD12  LEU  37          HD12      LEU  37   4.565   1.348  -3.874
  255   HD13  LEU  37          HD13      LEU  37   5.997   0.644  -4.630
  256   HD21  LEU  37          HD21      LEU  37   8.087   1.384  -4.220
  257   HD22  LEU  37          HD22      LEU  37   8.441   2.890  -3.372
  258   HD23  LEU  37          HD23      LEU  37   7.871   2.931  -5.041
  259    H    ASP  38           H        ASP  38   5.280   6.385  -1.290
  260    HA   ASP  38           HA       ASP  38   4.126   8.221  -3.055
  261    HB2  ASP  38           HB2      ASP  38   3.394   7.767  -0.680
  262    HB3  ASP  38           HB3      ASP  38   4.756   8.744  -0.139
  263    H    SER  39           H        SER  39   7.168   8.290  -1.302
  264    HA   SER  39           HA       SER  39   7.774  11.000  -2.152
  265    HB2  SER  39           HB2      SER  39   9.434   8.977  -0.628
  266    HB3  SER  39           HB3      SER  39   9.901  10.652  -0.927
  267    HG   SER  39           HG       SER  39   7.400  10.338   0.186
  268    H    CYS  40           H        CYS  40   7.691   8.243  -3.782
  269    HA   CYS  40           HA       CYS  40  10.238   7.994  -4.971
  270    HB2  CYS  40           HB2      CYS  40   8.571   6.204  -5.059
  271    HB3  CYS  40           HB3      CYS  40   7.530   7.209  -6.070
  272    HG   CYS  40           HG       CYS  40   8.702   5.240  -7.656
  273    H    ASP  41           H        ASP  41  11.073   8.757  -6.846
  274    HA   ASP  41           HA       ASP  41   9.587  10.862  -8.248
  275    HB2  ASP  41           HB2      ASP  41  11.374  11.692  -6.556
  276    HB3  ASP  41           HB3      ASP  41  12.542  11.119  -7.742
  277    H    GLY  42           H        GLY  42   9.713   8.263  -9.079
  278    HA2  GLY  42           HA2      GLY  42   9.915   7.407 -11.268
  279    HA3  GLY  42           HA3      GLY  42  11.213   8.548 -11.570
  280    H    ALA  43           H        ALA  43  12.223   7.490  -8.759
  281    HA   ALA  43           HA       ALA  43  14.202   5.773  -9.801
  282    HB1  ALA  43           HB1      ALA  43  13.324   6.372  -6.989
  283    HB2  ALA  43           HB2      ALA  43  14.752   6.956  -7.842
  284    HB3  ALA  43           HB3      ALA  43  14.649   5.266  -7.351
  285    H    LEU  44           H        LEU  44  11.238   5.090  -7.982
  286    HA   LEU  44           HA       LEU  44  11.551   2.235  -8.649
  287    HB2  LEU  44           HB2      LEU  44   9.835   3.472  -6.473
  288    HB3  LEU  44           HB3      LEU  44   9.957   1.763  -6.825
  289    HG   LEU  44           HG       LEU  44  11.333   1.922  -4.995
  290   HD11  LEU  44          HD11      LEU  44  13.226   2.528  -7.259
  291   HD12  LEU  44          HD12      LEU  44  12.620   0.936  -6.803
  292   HD13  LEU  44          HD13      LEU  44  13.663   1.830  -5.700
  293   HD21  LEU  44          HD21      LEU  44  12.558   3.776  -4.287
  294   HD22  LEU  44          HD22      LEU  44  11.103   4.473  -5.002
  295   HD23  LEU  44          HD23      LEU  44  12.619   4.473  -5.905
  296    H    GLY  45           H        GLY  45   9.686   5.066  -9.051
  297    HA2  GLY  45           HA2      GLY  45   7.986   5.516 -10.543
  298    HA3  GLY  45           HA3      GLY  45   8.006   3.822 -11.018
  299    H    TRP  46           H        TRP  46   6.299   6.215  -9.309
  300    HA   TRP  46           HA       TRP  46   5.010   4.810  -7.300
  301    HB2  TRP  46           HB2      TRP  46   2.975   6.326  -7.918
  302    HB3  TRP  46           HB3      TRP  46   4.471   7.060  -7.329
  303    HD1  TRP  46           HD1      TRP  46   2.365   6.699 -10.516
  304    HE1  TRP  46           HE1      TRP  46   3.112   8.500 -12.197
  305    HE3  TRP  46           HE3      TRP  46   6.435   8.515  -8.008
  306    HZ2  TRP  46           HZ2      TRP  46   5.152  10.433 -12.428
  307    HZ3  TRP  46           HZ3      TRP  46   7.726  10.342  -9.027
  308    HH2  TRP  46           HH2      TRP  46   7.099  11.281 -11.192
  309    H    ARG  47           H        ARG  47   4.051   5.012 -10.724
  310    HA   ARG  47           HA       ARG  47   2.029   2.974 -10.380
  311    HB2  ARG  47           HB2      ARG  47   1.652   3.203 -12.806
  312    HB3  ARG  47           HB3      ARG  47   1.543   4.739 -11.967
  313    HG2  ARG  47           HG2      ARG  47   3.921   5.166 -12.688
  314    HG3  ARG  47           HG3      ARG  47   3.783   3.730 -13.700
  315    HD2  ARG  47           HD2      ARG  47   1.944   4.723 -14.918
  316    HD3  ARG  47           HD3      ARG  47   1.961   6.129 -13.855
  317    HE   ARG  47           HE       ARG  47   3.811   6.938 -14.976
  318   HH11  ARG  47          HH11      ARG  47   5.218   7.047 -16.759
  319   HH12  ARG  47          HH12      ARG  47   5.375   5.679 -17.811
  320   HH21  ARG  47          HH21      ARG  47   3.097   3.699 -16.041
  321   HH22  ARG  47          HH22      ARG  47   4.167   3.771 -17.401
  322    H    GLY  48           H        GLY  48   5.271   2.734 -10.476
  323    HA2  GLY  48           HA2      GLY  48   5.870   0.913 -12.511
  324    HA3  GLY  48           HA3      GLY  48   6.737   1.044 -10.992
  325    H    LEU  49           H        LEU  49   4.732   0.267  -9.202
  326    HA   LEU  49           HA       LEU  49   4.758  -2.574  -9.675
  327    HB2  LEU  49           HB2      LEU  49   3.581  -0.983  -7.399
  328    HB3  LEU  49           HB3      LEU  49   3.718  -2.730  -7.444
  329    HG   LEU  49           HG       LEU  49   6.035  -0.786  -7.438
  330   HD11  LEU  49          HD11      LEU  49   5.063  -2.674  -5.303
  331   HD12  LEU  49          HD12      LEU  49   4.821  -0.929  -5.304
  332   HD13  LEU  49          HD13      LEU  49   6.451  -1.593  -5.202
  333   HD21  LEU  49          HD21      LEU  49   6.719  -2.696  -8.656
  334   HD22  LEU  49          HD22      LEU  49   5.910  -3.792  -7.537
  335   HD23  LEU  49          HD23      LEU  49   7.344  -2.905  -7.021
  336    H    ALA  50           H        ALA  50   2.304  -0.026  -9.470
  337    HA   ALA  50           HA       ALA  50   0.033  -1.676  -9.684
  338    HB1  ALA  50           HB1      ALA  50   0.400   1.191 -10.524
  339    HB2  ALA  50           HB2      ALA  50  -0.131   0.616  -8.942
  340    HB3  ALA  50           HB3      ALA  50  -1.150   0.366 -10.361
  341    H    GLU  51           H        GLU  51   1.979  -0.093 -12.172
  342    HA   GLU  51           HA       GLU  51   0.324  -0.559 -14.360
  343    HB2  GLU  51           HB2      GLU  51   2.220   0.995 -14.410
  344    HB3  GLU  51           HB3      GLU  51   3.344  -0.351 -14.267
  345    HG2  GLU  51           HG2      GLU  51   2.602  -1.205 -16.438
  346    HG3  GLU  51           HG3      GLU  51   1.472   0.139 -16.579
  347    H    ARG  52           H        ARG  52   3.009  -2.504 -13.060
  348    HA   ARG  52           HA       ARG  52   2.852  -4.556 -15.006
  349    HB2  ARG  52           HB2      ARG  52   4.069  -4.467 -12.252
  350    HB3  ARG  52           HB3      ARG  52   4.144  -5.898 -13.270
  351    HG2  ARG  52           HG2      ARG  52   5.385  -4.688 -14.950
  352    HG3  ARG  52           HG3      ARG  52   5.223  -3.192 -14.031
  353    HD2  ARG  52           HD2      ARG  52   6.543  -4.100 -12.229
  354    HD3  ARG  52           HD3      ARG  52   6.607  -5.672 -13.023
  355    HE   ARG  52           HE       ARG  52   8.263  -4.883 -14.404
  356   HH11  ARG  52          HH11      ARG  52   9.869  -3.405 -15.046
  357   HH12  ARG  52          HH12      ARG  52   9.773  -1.757 -14.523
  358   HH21  ARG  52          HH21      ARG  52   6.810  -2.202 -12.710
  359   HH22  ARG  52          HH22      ARG  52   8.033  -1.072 -13.194
  360    H    LEU  53           H        LEU  53   1.362  -4.155 -11.829
  361    HA   LEU  53           HA       LEU  53   0.338  -6.781 -11.621
  362    HB2  LEU  53           HB2      LEU  53   0.601  -5.127  -9.748
  363    HB3  LEU  53           HB3      LEU  53  -0.815  -4.293 -10.365
  364    HG   LEU  53           HG       LEU  53  -1.251  -7.155  -9.893
  365   HD11  LEU  53          HD11      LEU  53  -0.646  -5.326  -7.573
  366   HD12  LEU  53          HD12      LEU  53   0.282  -6.746  -8.057
  367   HD13  LEU  53          HD13      LEU  53  -1.363  -6.932  -7.452
  368   HD21  LEU  53          HD21      LEU  53  -2.761  -4.890  -8.659
  369   HD22  LEU  53          HD22      LEU  53  -3.348  -6.454  -9.226
  370   HD23  LEU  53          HD23      LEU  53  -2.900  -5.205 -10.389
  371    H    SER  54           H        SER  54  -1.113  -3.779 -12.890
  372    HA   SER  54           HA       SER  54  -2.939  -5.384 -14.470
  373    HB2  SER  54           HB2      SER  54  -4.162  -5.173 -12.348
  374    HB3  SER  54           HB3      SER  54  -4.001  -3.419 -12.422
  375    HG   SER  54           HG       SER  54  -5.578  -5.133 -13.999
  376    H    SER  55           H        SER  55  -3.674  -4.337 -16.293
  377    HA   SER  55           HA       SER  55  -2.789  -1.547 -16.628
  378    HB2  SER  55           HB2      SER  55  -2.808  -3.761 -18.698
  379    HB3  SER  55           HB3      SER  55  -2.415  -2.074 -19.029
  380    HG   SER  55           HG       SER  55  -0.975  -3.089 -16.947
  381    H    SER  56           H        SER  56  -4.229  -0.129 -17.491
  382    HA   SER  56           HA       SER  56  -6.632  -1.019 -18.808
  383    HB2  SER  56           HB2      SER  56  -7.260  -1.285 -16.438
  384    HB3  SER  56           HB3      SER  56  -6.828   0.396 -16.131
  385    HG   SER  56           HG       SER  56  -9.034   0.288 -16.463
  386    H    TRP  57           H        TRP  57  -7.820   0.758 -19.756
  387    HA   TRP  57           HA       TRP  57  -6.098   2.863 -20.619
  388    HB2  TRP  57           HB2      TRP  57  -9.043   2.347 -21.061
  389    HB3  TRP  57           HB3      TRP  57  -8.179   3.698 -21.788
  390    HD1  TRP  57           HD1      TRP  57  -6.494   3.158 -23.780
  391    HE1  TRP  57           HE1      TRP  57  -6.214   1.098 -25.297
  392    HE3  TRP  57           HE3      TRP  57  -9.210  -0.226 -21.070
  393    HZ2  TRP  57           HZ2      TRP  57  -7.036  -1.603 -25.343
  394    HZ3  TRP  57           HZ3      TRP  57  -9.415  -2.526 -21.921
  395    HH2  TRP  57           HH2      TRP  57  -8.350  -3.197 -24.014
  396    H    LEU  58           H        LEU  58  -5.999   4.950 -20.020
  397    HA   LEU  58           HA       LEU  58  -6.216   6.845 -18.800
  398    HB2  LEU  58           HB2      LEU  58  -9.032   5.821 -18.505
  399    HB3  LEU  58           HB3      LEU  58  -8.506   7.361 -17.854
  400    HG   LEU  58           HG       LEU  58  -8.356   6.636 -20.780
  401   HD11  LEU  58          HD11      LEU  58 -10.497   7.972 -19.171
  402   HD12  LEU  58          HD12      LEU  58 -10.644   6.702 -20.383
  403   HD13  LEU  58          HD13      LEU  58 -10.271   8.352 -20.877
  404   HD21  LEU  58          HD21      LEU  58  -8.331   9.262 -20.802
  405   HD22  LEU  58          HD22      LEU  58  -6.847   8.347 -20.543
  406   HD23  LEU  58          HD23      LEU  58  -7.698   9.054 -19.169
  407    H    ASP  59           H        ASP  59  -5.718   4.062 -17.509
  408    HA   ASP  59           HA       ASP  59  -6.549   4.212 -14.814
  409    HB2  ASP  59           HB2      ASP  59  -5.685   2.158 -15.982
  410    HB3  ASP  59           HB3      ASP  59  -4.068   2.839 -15.861
  411    H    VAL  60           H        VAL  60  -3.672   5.370 -16.476
  412    HA   VAL  60           HA       VAL  60  -2.261   6.161 -14.157
  413    HB   VAL  60           HB       VAL  60  -0.819   7.446 -15.659
  414   HG11  VAL  60          HG11      VAL  60  -1.286   4.657 -15.692
  415   HG12  VAL  60          HG12      VAL  60   0.218   5.518 -16.021
  416   HG13  VAL  60          HG13      VAL  60  -0.892   5.146 -17.341
  417   HG21  VAL  60          HG21      VAL  60  -2.923   7.915 -17.212
  418   HG22  VAL  60          HG22      VAL  60  -2.290   6.505 -18.064
  419   HG23  VAL  60          HG23      VAL  60  -1.276   7.930 -17.843
  420    H    ASP  61           H        ASP  61  -4.947   7.563 -15.708
  421    HA   ASP  61           HA       ASP  61  -4.431  10.312 -15.351
  422    HB2  ASP  61           HB2      ASP  61  -6.241   9.464 -16.793
  423    HB3  ASP  61           HB3      ASP  61  -7.090   8.865 -15.373
  424    H    HIS  62           H        HIS  62  -6.135   7.954 -13.287
  425    HA   HIS  62           HA       HIS  62  -6.465   9.902 -11.218
  426    HB2  HIS  62           HB2      HIS  62  -7.410   8.085  -9.893
  427    HB3  HIS  62           HB3      HIS  62  -8.148   8.170 -11.476
  428    HD2  HIS  62           HD2      HIS  62  -5.419   5.955  -9.694
  429    HE1  HIS  62           HE1      HIS  62  -7.447   3.603 -12.546
  430    H    ILE  63           H        ILE  63  -3.987   7.703 -12.108
  431    HA   ILE  63           HA       ILE  63  -2.783   7.263  -9.604
  432    HB   ILE  63           HB       ILE  63  -1.611   7.287 -12.380
  433   HG12  ILE  63          HG12      ILE  63  -2.031   5.011 -10.434
  434   HG13  ILE  63          HG13      ILE  63  -3.222   5.478 -11.645
  435   HG21  ILE  63          HG21      ILE  63   0.471   7.210 -11.611
  436   HG22  ILE  63          HG22      ILE  63   0.052   5.930 -10.471
  437   HG23  ILE  63          HG23      ILE  63  -0.150   7.622 -10.012
  438   HD11  ILE  63          HD11      ILE  63  -2.206   4.176 -13.113
  439   HD12  ILE  63          HD12      ILE  63  -0.986   3.756 -11.909
  440   HD13  ILE  63          HD13      ILE  63  -0.740   5.148 -12.964
  441    H    GLU  64           H        GLU  64  -2.392   9.840 -11.986
  442    HA   GLU  64           HA       GLU  64  -0.380  11.245 -10.553
  443    HB2  GLU  64           HB2      GLU  64  -2.319  12.136 -12.694
  444    HB3  GLU  64           HB3      GLU  64  -1.043  13.160 -12.050
  445    HG2  GLU  64           HG2      GLU  64  -0.659  10.547 -13.499
  446    HG3  GLU  64           HG3      GLU  64  -0.378  12.159 -14.156
  447    H    LYS  65           H        LYS  65  -3.877  11.252 -10.490
  448    HA   LYS  65           HA       LYS  65  -4.314  13.683  -9.163
  449    HB2  LYS  65           HB2      LYS  65  -5.933  11.153  -9.330
  450    HB3  LYS  65           HB3      LYS  65  -6.515  12.604  -8.524
  451    HG2  LYS  65           HG2      LYS  65  -6.326  13.857 -10.602
  452    HG3  LYS  65           HG3      LYS  65  -5.700  12.424 -11.419
  453    HD2  LYS  65           HD2      LYS  65  -7.802  11.254 -10.989
  454    HD3  LYS  65           HD3      LYS  65  -8.427  12.670 -10.150
  455    HE2  LYS  65           HE2      LYS  65  -8.245  13.976 -12.206
  456    HE3  LYS  65           HE3      LYS  65  -7.593  12.570 -13.046
  457    HZ1  LYS  65           HZ1      LYS  65 -10.023  11.868 -11.814
  458    HZ2  LYS  65           HZ2      LYS  65  -9.638  11.886 -13.464
  459    HZ3  LYS  65           HZ3      LYS  65 -10.263  13.275 -12.724
  460    H    GLU  66           H        GLU  66  -4.034  10.383  -7.697
  461    HA   GLU  66           HA       GLU  66  -4.251  11.654  -5.082
  462    HB2  GLU  66           HB2      GLU  66  -3.865   8.687  -5.548
  463    HB3  GLU  66           HB3      GLU  66  -4.382   9.495  -4.085
  464    HG2  GLU  66           HG2      GLU  66  -5.953   9.415  -6.649
  465    HG3  GLU  66           HG3      GLU  66  -6.248   8.419  -5.226
  466    H    VAL  67           H        VAL  67  -1.699  11.116  -7.143
  467    HA   VAL  67           HA       VAL  67   0.272  10.050  -5.476
  468    HB   VAL  67           HB       VAL  67   0.461  10.551  -7.976
  469   HG11  VAL  67          HG11      VAL  67   1.701  12.693  -8.466
  470   HG12  VAL  67          HG12      VAL  67   1.176  13.258  -6.880
  471   HG13  VAL  67          HG13      VAL  67  -0.021  12.859  -8.114
  472   HG21  VAL  67          HG21      VAL  67   2.588  10.806  -5.922
  473   HG22  VAL  67          HG22      VAL  67   3.010  11.163  -7.598
  474   HG23  VAL  67          HG23      VAL  67   2.355   9.582  -7.173
  475    H    ASP  68           H        ASP  68  -1.015  13.311  -5.630
  476    HA   ASP  68           HA       ASP  68   0.949  14.295  -3.716
  477    HB2  ASP  68           HB2      ASP  68  -1.369  15.623  -5.131
  478    HB3  ASP  68           HB3      ASP  68  -0.416  16.433  -3.891
  479    H    GLN  69           H        GLN  69  -1.803  12.520  -3.557
  480    HA   GLN  69           HA       GLN  69  -2.704  13.671  -1.006
  481    HB2  GLN  69           HB2      GLN  69  -4.125  11.819  -2.924
  482    HB3  GLN  69           HB3      GLN  69  -4.769  12.325  -1.369
  483    HG2  GLN  69           HG2      GLN  69  -4.092  14.167  -3.655
  484    HG3  GLN  69           HG3      GLN  69  -5.709  13.599  -3.242
  485   HE21  GLN  69          HE21      GLN  69  -6.189  13.961  -0.799
  486   HE22  GLN  69          HE22      GLN  69  -5.842  15.551  -0.221
  487    H    GLY  70           H        GLY  70  -0.378  11.772  -1.503
  488    HA2  GLY  70           HA2      GLY  70   0.418  10.347   0.268
  489    HA3  GLY  70           HA3      GLY  70  -1.232   9.816   0.524
  490    H    LYS  71           H        LYS  71  -0.431   9.947  -2.761
  491    HA   LYS  71           HA       LYS  71   0.696   8.464  -4.192
  492    HB2  LYS  71           HB2      LYS  71   1.883   7.156  -2.620
  493    HB3  LYS  71           HB3      LYS  71   0.401   6.510  -1.931
  494    HG2  LYS  71           HG2      LYS  71   1.479   4.797  -3.218
  495    HG3  LYS  71           HG3      LYS  71  -0.008   5.283  -4.034
  496    HD2  LYS  71           HD2      LYS  71   1.791   4.995  -5.652
  497    HD3  LYS  71           HD3      LYS  71   1.316   6.692  -5.561
  498    HE2  LYS  71           HE2      LYS  71   3.375   6.156  -3.660
  499    HE3  LYS  71           HE3      LYS  71   3.871   5.592  -5.250
  500    HZ1  LYS  71           HZ1      LYS  71   3.257   7.815  -6.118
  501    HZ2  LYS  71           HZ2      LYS  71   4.536   7.851  -5.011
  502    HZ3  LYS  71           HZ3      LYS  71   2.985   8.333  -4.530
  503    H    SER  72           H        SER  72  -0.192   7.310  -5.823
  504    HA   SER  72           HA       SER  72  -2.966   6.365  -5.530
  505    HB2  SER  72           HB2      SER  72  -2.558   8.647  -6.734
  506    HB3  SER  72           HB3      SER  72  -1.992   7.638  -8.053
  507    HG   SER  72           HG       SER  72  -4.229   8.065  -8.245
  508    H    GLY  73           H        GLY  73   0.170   6.098  -7.111
  509    HA2  GLY  73           HA2      GLY  73  -0.386   4.133  -8.989
  510    HA3  GLY  73           HA3      GLY  73   1.152   4.291  -8.143
  511    H    THR  74           H        THR  74   0.966   3.489  -5.752
  512    HA   THR  74           HA       THR  74  -0.008   0.785  -5.938
  513    HB   THR  74           HB       THR  74   1.124   0.855  -3.494
  514    HG1  THR  74           HG1      THR  74   2.654   2.410  -3.357
  515   HG21  THR  74          HG21      THR  74   2.967  -0.187  -4.463
  516   HG22  THR  74          HG22      THR  74   2.914   0.837  -5.897
  517   HG23  THR  74          HG23      THR  74   1.707  -0.428  -5.671
  518    H    ARG  75           H        ARG  75  -0.605   3.670  -3.986
  519    HA   ARG  75           HA       ARG  75  -2.232   2.490  -2.018
  520    HB2  ARG  75           HB2      ARG  75  -1.211   4.781  -1.892
  521    HB3  ARG  75           HB3      ARG  75  -2.424   5.325  -3.037
  522    HG2  ARG  75           HG2      ARG  75  -4.193   4.746  -1.479
  523    HG3  ARG  75           HG3      ARG  75  -3.001   4.161  -0.322
  524    HD2  ARG  75           HD2      ARG  75  -2.041   6.405  -0.174
  525    HD3  ARG  75           HD3      ARG  75  -3.223   6.989  -1.346
  526    HE   ARG  75           HE       ARG  75  -4.837   6.979   0.300
  527   HH11  ARG  75          HH11      ARG  75  -5.563   6.894   2.456
  528   HH12  ARG  75          HH12      ARG  75  -4.550   6.196   3.675
  529   HH21  ARG  75          HH21      ARG  75  -1.942   5.430   1.468
  530   HH22  ARG  75          HH22      ARG  75  -2.483   5.361   3.111
  531    H    GLU  76           H        GLU  76  -3.153   4.152  -5.041
  532    HA   GLU  76           HA       GLU  76  -5.935   3.915  -4.649
  533    HB2  GLU  76           HB2      GLU  76  -4.926   5.498  -6.271
  534    HB3  GLU  76           HB3      GLU  76  -4.413   4.140  -7.261
  535    HG2  GLU  76           HG2      GLU  76  -6.381   5.104  -8.208
  536    HG3  GLU  76           HG3      GLU  76  -6.773   3.522  -7.556
  537    H    LEU  77           H        LEU  77  -3.573   1.839  -6.230
  538    HA   LEU  77           HA       LEU  77  -5.333   0.004  -7.410
  539    HB2  LEU  77           HB2      LEU  77  -2.954   0.133  -7.954
  540    HB3  LEU  77           HB3      LEU  77  -2.540  -0.408  -6.341
  541    HG   LEU  77           HG       LEU  77  -3.624  -2.588  -6.822
  542   HD11  LEU  77          HD11      LEU  77  -4.014  -3.071  -9.280
  543   HD12  LEU  77          HD12      LEU  77  -4.033  -1.325  -9.518
  544   HD13  LEU  77          HD13      LEU  77  -5.229  -2.084  -8.467
  545   HD21  LEU  77          HD21      LEU  77  -1.183  -1.552  -7.861
  546   HD22  LEU  77          HD22      LEU  77  -1.836  -2.728  -9.000
  547   HD23  LEU  77          HD23      LEU  77  -1.553  -3.189  -7.320
  548    H    LEU  78           H        LEU  78  -3.777  -0.031  -4.204
  549    HA   LEU  78           HA       LEU  78  -4.918  -2.517  -3.415
  550    HB2  LEU  78           HB2      LEU  78  -3.813  -0.275  -1.709
  551    HB3  LEU  78           HB3      LEU  78  -4.165  -1.900  -1.139
  552    HG   LEU  78           HG       LEU  78  -2.054  -1.128  -3.159
  553   HD11  LEU  78          HD11      LEU  78  -1.116  -0.545  -1.163
  554   HD12  LEU  78          HD12      LEU  78  -0.646  -2.243  -1.259
  555   HD13  LEU  78          HD13      LEU  78  -2.013  -1.761  -0.255
  556   HD21  LEU  78          HD21      LEU  78  -1.443  -3.645  -2.584
  557   HD22  LEU  78          HD22      LEU  78  -2.540  -3.230  -3.899
  558   HD23  LEU  78          HD23      LEU  78  -3.186  -3.751  -2.343
  559    H    TRP  79           H        TRP  79  -5.872   0.848  -2.982
  560    HA   TRP  79           HA       TRP  79  -8.097   0.261  -1.273
  561    HB2  TRP  79           HB2      TRP  79  -7.056   2.733  -2.590
  562    HB3  TRP  79           HB3      TRP  79  -8.675   2.732  -1.901
  563    HD1  TRP  79           HD1      TRP  79  -5.033   2.900  -0.939
  564    HE1  TRP  79           HE1      TRP  79  -4.839   3.236   1.605
  565    HE3  TRP  79           HE3      TRP  79  -9.908   2.089   0.366
  566    HZ2  TRP  79           HZ2      TRP  79  -6.527   3.165   3.867
  567    HZ3  TRP  79           HZ3      TRP  79 -10.537   2.243   2.739
  568    HH2  TRP  79           HH2      TRP  79  -8.880   2.769   4.454
  569    H    SER  80           H        SER  80  -7.743  -0.203  -4.548
  570    HA   SER  80           HA       SER  80 -10.102   0.812  -5.649
  571    HB2  SER  80           HB2      SER  80  -8.494  -1.631  -6.405
  572    HB3  SER  80           HB3      SER  80  -9.826  -0.999  -7.373
  573    HG   SER  80           HG       SER  80  -7.723   0.706  -6.592
  574    H    TRP  81           H        TRP  81  -9.568  -2.287  -3.970
  575    HA   TRP  81           HA       TRP  81 -12.335  -3.052  -4.428
  576    HB2  TRP  81           HB2      TRP  81  -9.975  -4.376  -3.128
  577    HB3  TRP  81           HB3      TRP  81 -11.599  -4.990  -2.837
  578    HD1  TRP  81           HD1      TRP  81  -8.813  -5.096  -5.330
  579    HE1  TRP  81           HE1      TRP  81  -9.515  -6.503  -7.371
  580    HE3  TRP  81           HE3      TRP  81 -13.810  -5.534  -4.330
  581    HZ2  TRP  81           HZ2      TRP  81 -11.878  -7.639  -8.415
  582    HZ3  TRP  81           HZ3      TRP  81 -15.220  -6.799  -5.900
  583    HH2  TRP  81           HH2      TRP  81 -14.272  -7.830  -7.900
  584    H    ALA  82           H        ALA  82 -10.744  -3.549  -1.338
  585    HA   ALA  82           HA       ALA  82 -12.887  -1.996  -0.046
  586    HB1  ALA  82           HB1      ALA  82 -13.144  -4.063   0.899
  587    HB2  ALA  82           HB2      ALA  82 -11.944  -3.399   2.009
  588    HB3  ALA  82           HB3      ALA  82 -11.441  -4.484   0.712
  589    H    GLN  83           H        GLN  83  -9.873  -3.045   1.404
  590    HA   GLN  83           HA       GLN  83  -9.058  -0.226   1.663
  591    HB2  GLN  83           HB2      GLN  83  -8.490  -2.543   3.535
  592    HB3  GLN  83           HB3      GLN  83  -7.839  -0.916   3.716
  593    HG2  GLN  83           HG2      GLN  83 -10.161  -0.062   3.887
  594    HG3  GLN  83           HG3      GLN  83 -10.734  -1.728   3.855
  595   HE21  GLN  83          HE21      GLN  83 -11.308  -2.356   5.805
  596   HE22  GLN  83          HE22      GLN  83 -10.484  -1.990   7.276
  597    H    LYS  84           H        LYS  84  -7.729  -3.538   1.596
  598    HA   LYS  84           HA       LYS  84  -5.737  -2.575  -0.328
  599    HB2  LYS  84           HB2      LYS  84  -4.480  -2.789   1.709
  600    HB3  LYS  84           HB3      LYS  84  -5.224  -4.339   2.078
  601    HG2  LYS  84           HG2      LYS  84  -4.089  -5.054  -0.174
  602    HG3  LYS  84           HG3      LYS  84  -3.049  -3.671   0.157
  603    HD2  LYS  84           HD2      LYS  84  -3.546  -5.869   2.152
  604    HD3  LYS  84           HD3      LYS  84  -2.224  -5.900   1.003
  605    HE2  LYS  84           HE2      LYS  84  -1.296  -5.050   2.977
  606    HE3  LYS  84           HE3      LYS  84  -1.563  -3.638   1.947
  607    HZ1  LYS  84           HZ1      LYS  84  -2.416  -3.971   4.524
  608    HZ2  LYS  84           HZ2      LYS  84  -3.814  -4.188   3.588
  609    HZ3  LYS  84           HZ3      LYS  84  -2.921  -2.764   3.442
  610    H    ASN  85           H        ASN  85  -7.379  -5.339   1.119
  611    HA   ASN  85           HA       ASN  85  -8.023  -7.377   0.352
  612    HB2  ASN  85           HB2      ASN  85  -9.520  -5.642  -0.851
  613    HB3  ASN  85           HB3      ASN  85  -8.594  -6.065  -2.290
  614   HD21  ASN  85          HD21      ASN  85 -10.139  -7.125  -3.421
  615   HD22  ASN  85          HD22      ASN  85 -10.910  -8.575  -2.886
  616    H    LYS  86           H        LYS  86  -5.251  -6.973   0.070
  617    HA   LYS  86           HA       LYS  86  -4.705  -8.790  -2.160
  618    HB2  LYS  86           HB2      LYS  86  -3.762  -6.037  -1.901
  619    HB3  LYS  86           HB3      LYS  86  -2.435  -7.180  -2.026
  620    HG2  LYS  86           HG2      LYS  86  -2.748  -6.762  -4.223
  621    HG3  LYS  86           HG3      LYS  86  -3.906  -8.083  -4.044
  622    HD2  LYS  86           HD2      LYS  86  -5.579  -6.167  -3.479
  623    HD3  LYS  86           HD3      LYS  86  -4.394  -5.141  -4.293
  624    HE2  LYS  86           HE2      LYS  86  -5.863  -7.511  -5.436
  625    HE3  LYS  86           HE3      LYS  86  -6.036  -5.818  -5.899
  626    HZ1  LYS  86           HZ1      LYS  86  -4.697  -6.890  -7.521
  627    HZ2  LYS  86           HZ2      LYS  86  -3.683  -7.570  -6.345
  628    HZ3  LYS  86           HZ3      LYS  86  -3.667  -5.900  -6.609
  629    H    THR  87           H        THR  87  -2.581  -9.887  -1.886
  630    HA   THR  87           HA       THR  87  -1.914 -10.067   0.971
  631    HB   THR  87           HB       THR  87  -1.264 -12.386   0.636
  632    HG1  THR  87           HG1      THR  87  -2.002 -13.278  -1.530
  633   HG21  THR  87          HG21      THR  87  -3.984 -11.418   0.114
  634   HG22  THR  87          HG22      THR  87  -3.410 -12.618   1.271
  635   HG23  THR  87          HG23      THR  87  -3.692 -13.076  -0.409
  636    H    ILE  88           H        ILE  88   0.276 -10.527   1.503
  637    HA   ILE  88           HA       ILE  88   2.119  -8.895   0.174
  638    HB   ILE  88           HB       ILE  88   2.179 -10.768   2.459
  639   HG12  ILE  88          HG12      ILE  88   3.445  -8.770   3.415
  640   HG13  ILE  88          HG13      ILE  88   3.124  -7.961   1.886
  641   HG21  ILE  88          HG21      ILE  88   4.699 -10.482   2.634
  642   HG22  ILE  88          HG22      ILE  88   4.664 -10.113   0.910
  643   HG23  ILE  88          HG23      ILE  88   4.105 -11.684   1.486
  644   HD11  ILE  88          HD11      ILE  88   1.533  -7.335   3.627
  645   HD12  ILE  88          HD12      ILE  88   1.037  -9.020   3.774
  646   HD13  ILE  88          HD13      ILE  88   0.740  -8.142   2.274
  647    H    GLY  89           H        GLY  89   1.573 -12.386  -0.011
  648    HA2  GLY  89           HA2      GLY  89   3.852 -13.064  -1.512
  649    HA3  GLY  89           HA3      GLY  89   2.341 -13.966  -1.494
  650    H    ASP  90           H        ASP  90   0.657 -11.941  -2.546
  651    HA   ASP  90           HA       ASP  90   1.012 -12.348  -5.312
  652    HB2  ASP  90           HB2      ASP  90  -1.192 -11.950  -4.293
  653    HB3  ASP  90           HB3      ASP  90  -0.718 -10.297  -3.912
  654    H    LEU  91           H        LEU  91   1.604  -9.494  -3.277
  655    HA   LEU  91           HA       LEU  91   2.447  -7.859  -5.463
  656    HB2  LEU  91           HB2      LEU  91   2.048  -7.534  -2.631
  657    HB3  LEU  91           HB3      LEU  91   3.563  -6.801  -3.122
  658    HG   LEU  91           HG       LEU  91   1.960  -5.068  -3.232
  659   HD11  LEU  91          HD11      LEU  91   1.738  -5.711  -6.088
  660   HD12  LEU  91          HD12      LEU  91   3.374  -5.789  -5.434
  661   HD13  LEU  91          HD13      LEU  91   2.435  -4.303  -5.284
  662   HD21  LEU  91          HD21      LEU  91  -0.084  -6.264  -3.082
  663   HD22  LEU  91          HD22      LEU  91   0.197  -7.079  -4.623
  664   HD23  LEU  91          HD23      LEU  91  -0.145  -5.348  -4.588
  665    H    LEU  92           H        LEU  92   4.076 -10.127  -3.384
  666    HA   LEU  92           HA       LEU  92   6.704  -9.201  -3.639
  667    HB2  LEU  92           HB2      LEU  92   5.568 -11.939  -3.203
  668    HB3  LEU  92           HB3      LEU  92   7.301 -11.691  -3.343
  669    HG   LEU  92           HG       LEU  92   5.557 -10.322  -1.293
  670   HD11  LEU  92          HD11      LEU  92   7.273 -12.137  -0.043
  671   HD12  LEU  92          HD12      LEU  92   6.555 -13.022  -1.389
  672   HD13  LEU  92          HD13      LEU  92   5.519 -12.250  -0.189
  673   HD21  LEU  92          HD21      LEU  92   8.113 -10.381  -0.348
  674   HD22  LEU  92          HD22      LEU  92   7.377  -9.013  -1.183
  675   HD23  LEU  92          HD23      LEU  92   8.377 -10.159  -2.078
  676    H    GLN  93           H        GLN  93   4.793 -11.229  -5.804
  677    HA   GLN  93           HA       GLN  93   6.871 -11.983  -7.548
  678    HB2  GLN  93           HB2      GLN  93   3.911 -11.575  -8.014
  679    HB3  GLN  93           HB3      GLN  93   4.994 -12.252  -9.223
  680    HG2  GLN  93           HG2      GLN  93   5.474 -14.136  -7.829
  681    HG3  GLN  93           HG3      GLN  93   4.583 -13.425  -6.483
  682   HE21  GLN  93          HE21      GLN  93   2.413 -13.650  -6.386
  683   HE22  GLN  93          HE22      GLN  93   1.482 -14.557  -7.524
  684    H    VAL  94           H        VAL  94   4.718  -9.188  -7.499
  685    HA   VAL  94           HA       VAL  94   5.710  -7.982  -9.883
  686    HB   VAL  94           HB       VAL  94   4.183  -6.788  -7.556
  687   HG11  VAL  94          HG11      VAL  94   4.070  -5.498 -10.207
  688   HG12  VAL  94          HG12      VAL  94   5.584  -5.317  -9.320
  689   HG13  VAL  94          HG13      VAL  94   4.067  -4.787  -8.593
  690   HG21  VAL  94          HG21      VAL  94   2.540  -6.874  -9.780
  691   HG22  VAL  94          HG22      VAL  94   2.493  -7.974  -8.402
  692   HG23  VAL  94          HG23      VAL  94   3.414  -8.403  -9.842
  693    H    LEU  95           H        LEU  95   6.393  -7.617  -6.441
  694    HA   LEU  95           HA       LEU  95   8.105  -5.409  -6.514
  695    HB2  LEU  95           HB2      LEU  95   7.566  -7.628  -4.646
  696    HB3  LEU  95           HB3      LEU  95   9.130  -6.864  -4.464
  697    HG   LEU  95           HG       LEU  95   8.158  -4.768  -3.915
  698   HD11  LEU  95          HD11      LEU  95   5.565  -4.663  -3.827
  699   HD12  LEU  95          HD12      LEU  95   5.653  -5.953  -5.027
  700   HD13  LEU  95          HD13      LEU  95   6.399  -4.389  -5.357
  701   HD21  LEU  95          HD21      LEU  95   8.170  -6.378  -2.099
  702   HD22  LEU  95          HD22      LEU  95   6.580  -6.966  -2.584
  703   HD23  LEU  95          HD23      LEU  95   6.762  -5.323  -1.974
  704    H    GLN  96           H        GLN  96   8.795  -8.848  -6.986
  705    HA   GLN  96           HA       GLN  96  11.602  -8.668  -6.989
  706    HB2  GLN  96           HB2      GLN  96   9.719 -10.610  -8.327
  707    HB3  GLN  96           HB3      GLN  96  11.467 -10.793  -8.373
  708    HG2  GLN  96           HG2      GLN  96  11.523 -10.930  -5.938
  709    HG3  GLN  96           HG3      GLN  96   9.773 -10.727  -5.883
  710   HE21  GLN  96          HE21      GLN  96  10.137 -12.455  -8.556
  711   HE22  GLN  96          HE22      GLN  96  10.070 -14.058  -7.921
  712    H    GLU  97           H        GLU  97   9.230  -8.288  -9.583
  713    HA   GLU  97           HA       GLU  97  11.083  -8.091 -11.712
  714    HB2  GLU  97           HB2      GLU  97   8.258  -7.070 -11.399
  715    HB3  GLU  97           HB3      GLU  97   9.164  -6.938 -12.899
  716    HG2  GLU  97           HG2      GLU  97   8.424  -9.500 -11.498
  717    HG3  GLU  97           HG3      GLU  97   7.662  -8.845 -12.945
  718    H    MET  98           H        MET  98   9.575  -5.668  -9.620
  719    HA   MET  98           HA       MET  98  10.736  -3.427 -10.941
  720    HB2  MET  98           HB2      MET  98   8.667  -3.401  -9.486
  721    HB3  MET  98           HB3      MET  98   9.740  -3.501  -8.096
  722    HG2  MET  98           HG2      MET  98   9.026  -1.207  -8.538
  723    HG3  MET  98           HG3      MET  98  10.773  -1.394  -8.704
  724    HE1  MET  98           HE1      MET  98  11.551  -0.004 -11.988
  725    HE2  MET  98           HE2      MET  98  12.094  -0.900 -10.569
  726    HE3  MET  98           HE3      MET  98  11.377   0.702 -10.383
  727    H    GLY  99           H        GLY  99  11.680  -5.383  -8.152
  728    HA2  GLY  99           HA2      GLY  99  13.834  -5.697  -7.325
  729    HA3  GLY  99           HA3      GLY  99  14.411  -4.471  -8.442
  730    H    HIS 100           H        HIS 100  11.765  -3.896  -6.208
  731    HA   HIS 100           HA       HIS 100  13.198  -1.662  -5.077
  732    HB2  HIS 100           HB2      HIS 100  10.723  -1.659  -5.576
  733    HB3  HIS 100           HB3      HIS 100  10.514  -2.758  -4.217
  734    HD2  HIS 100           HD2      HIS 100  13.017   0.110  -3.646
  735    HE1  HIS 100           HE1      HIS 100   9.456   1.166  -1.663
  736    H    ARG 101           H        ARG 101  14.737  -2.067  -3.660
  737    HA   ARG 101           HA       ARG 101  14.962  -4.347  -2.032
  738    HB2  ARG 101           HB2      ARG 101  16.290  -1.653  -1.950
  739    HB3  ARG 101           HB3      ARG 101  16.743  -2.971  -0.875
  740    HG2  ARG 101           HG2      ARG 101  17.331  -4.351  -2.802
  741    HG3  ARG 101           HG3      ARG 101  16.865  -3.039  -3.887
  742    HD2  ARG 101           HD2      ARG 101  18.594  -1.613  -2.905
  743    HD3  ARG 101           HD3      ARG 101  19.055  -2.921  -1.816
  744    HE   ARG 101           HE       ARG 101  19.204  -3.864  -4.447
  745   HH11  ARG 101          HH11      ARG 101  21.212  -4.049  -5.508
  746   HH12  ARG 101          HH12      ARG 101  22.564  -3.122  -4.948
  747   HH21  ARG 101          HH21      ARG 101  20.792  -1.586  -2.348
  748   HH22  ARG 101          HH22      ARG 101  22.325  -1.717  -3.145
  749    H    ARG 102           H        ARG 102  13.790  -1.074  -1.273
  750    HA   ARG 102           HA       ARG 102  13.648  -1.391   1.515
  751    HB2  ARG 102           HB2      ARG 102  13.499   0.800   0.393
  752    HB3  ARG 102           HB3      ARG 102  11.921   0.361  -0.244
  753    HG2  ARG 102           HG2      ARG 102  11.567   1.763   1.642
  754    HG3  ARG 102           HG3      ARG 102  11.126   0.117   2.116
  755    HD2  ARG 102           HD2      ARG 102  12.393   1.151   3.890
  756    HD3  ARG 102           HD3      ARG 102  13.347  -0.139   3.163
  757    HE   ARG 102           HE       ARG 102  13.937   2.359   1.956
  758   HH11  ARG 102          HH11      ARG 102  15.921   3.379   2.419
  759   HH12  ARG 102          HH12      ARG 102  16.819   2.905   3.822
  760   HH21  ARG 102          HH21      ARG 102  14.500   0.485   4.835
  761   HH22  ARG 102          HH22      ARG 102  16.010   1.253   5.200
  762    H    ALA 103           H        ALA 103  11.318  -2.082  -1.030
  763    HA   ALA 103           HA       ALA 103   9.104  -2.675   0.601
  764    HB1  ALA 103           HB1      ALA 103   9.208  -2.369  -1.947
  765    HB2  ALA 103           HB2      ALA 103   8.099  -3.581  -1.305
  766    HB3  ALA 103           HB3      ALA 103   9.642  -4.079  -2.000
  767    H    ILE 104           H        ILE 104  11.783  -4.656  -0.555
  768    HA   ILE 104           HA       ILE 104  10.864  -7.154   0.361
  769    HB   ILE 104           HB       ILE 104  13.663  -6.130  -0.142
  770   HG12  ILE 104          HG12      ILE 104  11.988  -8.082  -1.732
  771   HG13  ILE 104          HG13      ILE 104  12.032  -6.352  -2.061
  772   HG21  ILE 104          HG21      ILE 104  14.512  -7.950   0.811
  773   HG22  ILE 104          HG22      ILE 104  13.568  -8.960  -0.282
  774   HG23  ILE 104          HG23      ILE 104  12.894  -8.476   1.274
  775   HD11  ILE 104          HD11      ILE 104  13.662  -8.247  -3.177
  776   HD12  ILE 104          HD12      ILE 104  14.680  -7.546  -1.918
  777   HD13  ILE 104          HD13      ILE 104  13.962  -6.509  -3.151
  778    H    HIS 105           H        HIS 105  12.903  -4.684   1.913
  779    HA   HIS 105           HA       HIS 105  13.456  -6.157   4.253
  780    HB2  HIS 105           HB2      HIS 105  13.482  -3.207   3.657
  781    HB3  HIS 105           HB3      HIS 105  13.885  -3.836   5.253
  782    HD2  HIS 105           HD2      HIS 105  15.563  -3.072   1.966
  783    HE1  HIS 105           HE1      HIS 105  18.205  -5.645   4.006
  784    H    LEU 106           H        LEU 106  10.830  -3.868   3.509
  785    HA   LEU 106           HA       LEU 106   9.764  -4.076   6.183
  786    HB2  LEU 106           HB2      LEU 106   9.199  -2.496   3.796
  787    HB3  LEU 106           HB3      LEU 106   7.756  -2.937   4.694
  788    HG   LEU 106           HG       LEU 106   8.326  -0.885   5.599
  789   HD11  LEU 106          HD11      LEU 106   8.300  -2.971   7.235
  790   HD12  LEU 106          HD12      LEU 106   8.587  -1.328   7.806
  791   HD13  LEU 106          HD13      LEU 106   9.947  -2.421   7.544
  792   HD21  LEU 106          HD21      LEU 106  10.499  -0.063   6.011
  793   HD22  LEU 106          HD22      LEU 106  10.574  -0.851   4.434
  794   HD23  LEU 106          HD23      LEU 106  11.216  -1.667   5.860
  795    H    ILE 107           H        ILE 107   9.317  -5.813   3.238
  796    HA   ILE 107           HA       ILE 107   6.695  -6.740   3.620
  797    HB   ILE 107           HB       ILE 107   8.344  -6.989   1.572
  798   HG12  ILE 107          HG12      ILE 107   6.876  -9.052   0.899
  799   HG13  ILE 107          HG13      ILE 107   6.054  -8.717   2.419
  800   HG21  ILE 107          HG21      ILE 107   8.654  -9.649   2.959
  801   HG22  ILE 107          HG22      ILE 107   9.935  -8.480   2.633
  802   HG23  ILE 107          HG23      ILE 107   9.130  -9.301   1.296
  803   HD11  ILE 107          HD11      ILE 107   4.947  -7.671   0.509
  804   HD12  ILE 107          HD12      ILE 107   6.413  -6.755   0.166
  805   HD13  ILE 107          HD13      ILE 107   5.529  -6.476   1.668
  806    H    THR 108           H        THR 108   9.599  -7.515   5.253
  807    HA   THR 108           HA       THR 108   8.914 -10.133   6.146
  808    HB   THR 108           HB       THR 108  10.746  -9.874   7.756
  809    HG1  THR 108           HG1      THR 108  11.266  -7.274   6.765
  810   HG21  THR 108          HG21      THR 108  12.558  -9.211   6.061
  811   HG22  THR 108          HG22      THR 108  11.229  -8.979   4.925
  812   HG23  THR 108          HG23      THR 108  11.507 -10.564   5.645
  813    H    ASN 109           H        ASN 109   7.718  -7.073   6.977
  814    HA   ASN 109           HA       ASN 109   7.158  -7.689   9.755
  815    HB2  ASN 109           HB2      ASN 109   7.475  -5.346   8.431
  816    HB3  ASN 109           HB3      ASN 109   5.719  -5.458   8.448
  817   HD21  ASN 109          HD21      ASN 109   7.518  -3.602   9.817
  818   HD22  ASN 109          HD22      ASN 109   7.154  -3.743  11.502
  819    H    TYR 110           H        TYR 110   5.999  -9.216   7.322
  820    HA   TYR 110           HA       TYR 110   3.141  -8.906   7.845
  821    HB2  TYR 110           HB2      TYR 110   3.653  -9.043   5.521
  822    HB3  TYR 110           HB3      TYR 110   4.698 -10.438   5.758
  823    HD1  TYR 110           HD1      TYR 110   1.121  -9.370   5.971
  824    HD2  TYR 110           HD2      TYR 110   3.862 -12.593   5.492
  825    HE1  TYR 110           HE1      TYR 110  -0.745 -10.877   5.447
  826    HE2  TYR 110           HE2      TYR 110   1.997 -14.105   4.965
  827    HH   TYR 110           HH       TYR 110  -0.560 -14.133   5.541
  828    H    GLY 111           H        GLY 111   2.087 -10.186   9.212
  829    HA2  GLY 111           HA2      GLY 111   3.078 -12.906   9.688
  830    HA3  GLY 111           HA3      GLY 111   2.868 -11.838  11.067
  831    H    ALA 112           H        ALA 112   1.100 -13.191   8.291
  832    HA   ALA 112           HA       ALA 112  -1.181 -13.681  10.032
  833    HB1  ALA 112           HB1      ALA 112  -1.469 -12.091   7.483
  834    HB2  ALA 112           HB2      ALA 112  -1.595 -11.438   9.117
  835    HB3  ALA 112           HB3      ALA 112  -2.778 -12.613   8.544
  836    H    VAL 113           H        VAL 113  -2.722 -15.177   9.114
  837    HA   VAL 113           HA       VAL 113  -1.782 -16.622   6.744
  838    HB   VAL 113           HB       VAL 113  -0.929 -17.801   8.747
  839   HG11  VAL 113          HG11      VAL 113  -2.264 -17.630  10.550
  840   HG12  VAL 113          HG12      VAL 113  -2.970 -19.115   9.915
  841   HG13  VAL 113          HG13      VAL 113  -3.740 -17.562   9.587
  842   HG21  VAL 113          HG21      VAL 113  -2.963 -19.141   7.003
  843   HG22  VAL 113          HG22      VAL 113  -2.075 -20.048   8.227
  844   HG23  VAL 113          HG23      VAL 113  -1.203 -19.229   6.933
  845    H    LEU 114           H        LEU 114  -3.392 -17.607   5.526
  846    HA   LEU 114           HA       LEU 114  -5.442 -17.919   4.611
  847    HB2  LEU 114           HB2      LEU 114  -6.249 -17.896   7.514
  848    HB3  LEU 114           HB3      LEU 114  -7.385 -18.204   6.212
  849    HG   LEU 114           HG       LEU 114  -4.922 -19.877   6.723
  850   HD11  LEU 114          HD11      LEU 114  -7.784 -20.410   7.506
  851   HD12  LEU 114          HD12      LEU 114  -6.464 -20.027   8.611
  852   HD13  LEU 114          HD13      LEU 114  -6.432 -21.528   7.686
  853   HD21  LEU 114          HD21      LEU 114  -5.400 -20.464   4.599
  854   HD22  LEU 114          HD22      LEU 114  -7.055 -19.862   4.691
  855   HD23  LEU 114          HD23      LEU 114  -6.652 -21.441   5.369
  856    H    SER 115           H        SER 115  -4.460 -15.295   4.678
  857    HA   SER 115           HA       SER 115  -6.544 -13.495   5.471
  858    HB2  SER 115           HB2      SER 115  -5.124 -11.774   4.381
  859    HB3  SER 115           HB3      SER 115  -4.220 -12.765   5.526
  860    HG   SER 115           HG       SER 115  -2.927 -13.073   3.895
  861    HA   PRO 116           HA       PRO 116  -9.164 -13.406   1.915
  862    HB2  PRO 116           HB2      PRO 116  -8.916 -10.442   1.948
  863    HB3  PRO 116           HB3      PRO 116 -10.366 -11.450   2.018
  864    HG2  PRO 116           HG2      PRO 116  -9.500 -10.229   4.203
  865    HG3  PRO 116           HG3      PRO 116 -10.095 -11.899   4.293
  866    HD2  PRO 116           HD2      PRO 116  -7.266 -10.895   4.247
  867    HD3  PRO 116           HD3      PRO 116  -7.994 -12.162   5.258
  868    H    SER 117           H        SER 117  -9.051 -13.346  -0.287
  869    HA   SER 117           HA       SER 117  -6.665 -12.083  -1.462
  870    HB2  SER 117           HB2      SER 117  -8.018 -14.665  -2.293
  871    HB3  SER 117           HB3      SER 117  -6.668 -13.910  -3.139
  872    HG   SER 117           HG       SER 117  -6.389 -14.415  -0.402
  873    H    GLU 118           H        GLU 118  -6.882 -11.157  -3.526
  874    HA   GLU 118           HA       GLU 118  -9.364  -9.892  -4.009
  875    HB2  GLU 118           HB2      GLU 118  -8.294  -8.872  -5.918
  876    HB3  GLU 118           HB3      GLU 118  -7.161  -8.903  -4.575
  877    HG2  GLU 118           HG2      GLU 118  -7.066 -11.151  -6.512
  878    HG3  GLU 118           HG3      GLU 118  -6.466  -9.582  -7.040
  879    H    LYS 119           H        LYS 119 -10.762 -10.058  -5.807
  880    HA   LYS 119           HA       LYS 119 -11.192 -12.779  -6.663
  881    HB2  LYS 119           HB2      LYS 119 -12.717 -10.226  -7.205
  882    HB3  LYS 119           HB3      LYS 119 -13.219 -11.812  -7.774
  883    HG2  LYS 119           HG2      LYS 119 -13.488 -12.593  -5.512
  884    HG3  LYS 119           HG3      LYS 119 -12.838 -11.081  -4.877
  885    HD2  LYS 119           HD2      LYS 119 -15.218 -10.990  -4.682
  886    HD3  LYS 119           HD3      LYS 119 -14.744  -9.892  -5.980
  887    HE2  LYS 119           HE2      LYS 119 -15.354 -11.551  -7.643
  888    HE3  LYS 119           HE3      LYS 119 -15.746 -12.711  -6.374
  889    HZ1  LYS 119           HZ1      LYS 119 -17.459 -10.912  -7.544
  890    HZ2  LYS 119           HZ2      LYS 119 -17.159 -10.269  -6.011
  891    HZ3  LYS 119           HZ3      LYS 119 -17.761 -11.841  -6.165
  892    H    SER 120           H        SER 120  -9.469 -10.152  -7.859
  893    HA   SER 120           HA       SER 120  -8.442  -9.655  -9.825
  894    HB2  SER 120           HB2      SER 120  -8.882 -12.601 -10.373
  895    HB3  SER 120           HB3      SER 120  -7.762 -11.551 -11.242
  896    HG   SER 120           HG       SER 120  -7.534 -12.707  -8.745
  897    H    TYR 121           H        TYR 121 -11.144  -9.048  -9.759
  898    HA   TYR 121           HA       TYR 121 -12.045  -9.668 -12.491
  899    HB2  TYR 121           HB2      TYR 121 -13.592 -10.439 -10.750
  900    HB3  TYR 121           HB3      TYR 121 -13.659  -8.819 -10.072
  901    HD1  TYR 121           HD1      TYR 121 -14.341 -10.655 -13.252
  902    HD2  TYR 121           HD2      TYR 121 -15.387  -7.406 -10.708
  903    HE1  TYR 121           HE1      TYR 121 -16.265 -10.151 -14.695
  904    HE2  TYR 121           HE2      TYR 121 -17.313  -6.894 -12.148
  905    HH   TYR 121           HH       TYR 121 -18.763  -8.647 -13.979
  906    H    GLN 122           H        GLN 122 -12.058  -8.072 -13.921
  907    HA   GLN 122           HA       GLN 122 -11.967  -6.035 -14.896
  908    HB2  GLN 122           HB2      GLN 122 -13.151  -5.137 -12.268
  909    HB3  GLN 122           HB3      GLN 122 -12.892  -4.057 -13.633
  910    HG2  GLN 122           HG2      GLN 122 -14.649  -6.502 -13.630
  911    HG3  GLN 122           HG3      GLN 122 -15.197  -4.831 -13.512
  912   HE21  GLN 122          HE21      GLN 122 -15.356  -7.173 -15.546
  913   HE22  GLN 122          HE22      GLN 122 -15.060  -6.384 -17.053
  914    H    GLU 123           H        GLU 123 -11.416  -4.326 -11.927
  915    HA   GLU 123           HA       GLU 123  -8.562  -4.129 -12.630
  916    HB2  GLU 123           HB2      GLU 123 -10.433  -1.996 -11.589
  917    HB3  GLU 123           HB3      GLU 123  -8.685  -1.815 -11.607
  918    HG2  GLU 123           HG2      GLU 123  -8.634  -1.947 -13.999
  919    HG3  GLU 123           HG3      GLU 123 -10.347  -2.351 -14.057
  920    H    GLY 124           H        GLY 124  -7.075  -4.300 -11.003
  921    HA2  GLY 124           HA2      GLY 124  -6.362  -4.279  -8.737
  922    HA3  GLY 124           HA3      GLY 124  -8.041  -4.426  -8.237