NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
599784 |
2n8u   |
25866 | cing | 1-original | 1 | unknown | unknown |
============================================================
| |
| Crystallography & NMR System (CNS) |
| CNSsolve |
| |
============================================================
Version: 1.1
Status: Developmental version
============================================================
Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano,
P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang,
J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read,
L.M.Rice, T.Simonson, G.L.Warren.
Copyright (c) 1997-1999 Yale University
============================================================
Running on machine: adama (Unix-g77,32-bit)
Program started by: fkieken
Program started at: 20:08:42 on 15-Jun-2010
============================================================
FFT3C: Using FFTPACK4.1
CNSsolve>!$Revision: 1.3 $
CNSsolve>!$Date: 2016/02/17 13:48:30 $
CNSsolve>!$RCSfile: rcsb104567.mr,v $
CNSsolve>
CNSsolve>
CNSsolve>! merge.inp
CNSsolve>! reads in several data lists and merges them
CNSsolve>! outputs "ambig.tbl" and "unambig.tbl"
CNSsolve>! ************************************
CNSsolve>! * Authors and copyright: *
CNSsolve>! * Michael Nilges, Jens Linge, EMBL *
CNSsolve>! * No warranty implied or expressed *
CNSsolve>! * All rights reserved *
CNSsolve>! ************************************
CNSsolve>
CNSsolve>! set abort off end ! for testing only
CNSsolve>set abort normal end
CNSsolve>
CNSsolve>
CNSsolve>@RUN:protocols/initialize.cns
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/protocols/initialize.cns opened.
CNSsolve>!$Revision: 1.3 $
CNSsolve>!$Date: 2016/02/17 13:48:30 $
CNSsolve>!$RCSfile: rcsb104567.mr,v $
CNSsolve>
CNSsolve>
CNSsolve>module (spectrum;iteration;)
MODULE-INVOCATION>(spectrum=$spectrum;iteration=$iteration;)
&_2_SPECTRUM set to $_1_SPECTRUM
&_2_ITERATION set to $_1_ITERATION
CNSsolve>evaluate (&spectrum = "")
EVALUATE: symbol $_1_SPECTRUM set to "" (string)
CNSsolve>evaluate (&iteration = "")
EVALUATE: symbol $_1_ITERATION set to "" (string)
CNSsolve>
CNSsolve>
CNSsolve>@NEWIT:iteration.cns(iteration=$iteration;)
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/finaldata/iteration.cns opened.
CNSsolve>module ( iteration )
&_2_ITERATION set to $_1_ITERATION
CNSsolve>evaluate (&iteration=8)
EVALUATE: symbol $_1_ITERATION set to 8.00000 (real)
CNSsolve>
CNSsolve>!!! @SPECTRUM:spectrum.cns(spectrum=$spectrum;)
CNSsolve>
CNSsolve>@RUN:run.cns(
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/run.cns opened.
CNSsolve>!$Revision: 1.3 $
CNSsolve>!$Date: 2016/02/17 13:48:30 $
CNSsolve>!$RCSfile: rcsb104567.mr,v $
CNSsolve>
CNSsolve>
CNSsolve>module(
MODULE-DECLARATION>spectrum;
MODULE-DECLARATION>iteration;
MODULE-DECLARATION>filenames;
MODULE-DECLARATION>spectra;
MODULE-DECLARATION>data;
MODULE-DECLARATION>iterations;
MODULE-DECLARATION>saprotocol;
MODULE-DECLARATION>refine;
MODULE-DECLARATION>relax;
MODULE-DECLARATION>toppar;
MODULE-DECLARATION>analysis;
MODULE-DECLARATION>)
MODULE-INVOCATION>spectrum =$spectrum;
&_2_SPECTRUM set to $_1_SPECTRUM
MODULE-INVOCATION>iteration =$iteration;
&_2_ITERATION set to $_1_ITERATION
MODULE-INVOCATION>filenames =$filenames;
&_2_FILENAMES set to $_1_FILENAMES
MODULE-INVOCATION>spectra =$spectra;
&_2_SPECTRA set to $_1_SPECTRA
MODULE-INVOCATION>data =$data;
&_2_DATA set to $_1_DATA
MODULE-INVOCATION>iterations=$iterations;
&_2_ITERATIONS set to $_1_ITERATIONS
MODULE-INVOCATION>saprotocol=$saprotocol;
&_2_SAPROTOCOL set to $_1_SAPROTOCOL
MODULE-INVOCATION>refine =$refine;
&_2_REFINE set to $_1_REFINE
MODULE-INVOCATION>relax =$relax;
&_2_RELAX set to $_1_RELAX
MODULE-INVOCATION>toppar =$toppar;
&_2_TOPPAR set to $_1_TOPPAR
MODULE-INVOCATION>analysis =$analysis;
&_2_ANALYSIS set to $_1_ANALYSIS
MODULE-INVOCATION>)
CNSsolve>
CNSsolve>{+ file: run.cns +}
CNSsolve>{+ description: The file run.cns contains all necessary information to run ARIA.
CNSsolve>ARIA automatically sets the default values.
CNSsolve>Please change the values for the mixing time, rotation
CNSsolve>correlation time and spectrometer frequency for the spin diffusion correction.
CNSsolve>For the large CNS log files, you should use a temporary directory. version 1.2 +}
CNSsolve>{+ authors: Jens Linge, Michael Nilges +}
CNSsolve>
CNSsolve>set message off echo off end
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>!set the energy flags:
CNSsolve>@@RUN:protocols/flags_new.cns(Iteration=$Iteration; Data=$Data; )
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/protocols/flags_new.cns opened.
CNSsolve>!$Revision: 1.3 $
CNSsolve>!$Date: 2016/02/17 13:48:30 $
CNSsolve>!$RCSfile: rcsb104567.mr,v $
CNSsolve>
CNSsolve>module(Iteration; Data; )
&_2_ITERATION set to $_1_ITERATION
&_2_DATA set to $_1_DATA
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>if (&Data.cdih.on eq true) then
NEXTCD: condition evaluated as true
CNSsolve> evaluate (&Data.flags.cdih = true)
EVALUATE: symbol $_1_DATA.FLAGS.CDIH set to TRUE (logical)
CNSsolve>end if
CNSsolve>if (&Data.cdihcsi.on eq true) then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.cdih = true)
CNSsolve>end if
CNSsolve>if (&Data.cdihtalos.on eq true) then
NEXTCD: condition evaluated as true
CNSsolve> evaluate (&Data.flags.cdih = true)
EVALUATE: symbol $_1_DATA.FLAGS.CDIH set to TRUE (logical)
CNSsolve>end if
CNSsolve>
CNSsolve>
CNSsolve>if (&Data.c1_on eq true) then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.coup = true)
CNSsolve>elseif (&Data.c2_on eq true) then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.coup = true)
CNSsolve>elseif (&Data.c3_on eq true) then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.coup = true)
CNSsolve>elseif (&Data.c4_on eq true) then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.coup = true)
CNSsolve>elseif (&Data.c5_on eq true) then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.coup = true)
CNSsolve>end if
CNSsolve>
CNSsolve>if (&Data.relax_choice eq "DANI") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.dani = true)
CNSsolve>end if
CNSsolve>
CNSsolve>if (&Data.rdc1_choice eq "SANI") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.sani = true)
CNSsolve>elseif (&Data.rdc2_choice eq "SANI") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.sani = true)
CNSsolve>elseif (&Data.rdc3_choice eq "SANI") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.sani = true)
CNSsolve>elseif (&Data.rdc4_choice eq "SANI") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.sani = true)
CNSsolve>elseif (&Data.rdc5_choice eq "SANI") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.sani = true)
CNSsolve>end if
CNSsolve>
CNSsolve>if (&Data.flags.dani eq TRUE) then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.harm = true)
CNSsolve>end if
CNSsolve>
CNSsolve>if (&Data.flags.sani eq TRUE) then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.harm = true)
CNSsolve>end if
CNSsolve>
CNSsolve>if (&Data.rdc1_choice eq "VANGLE") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.vean = true)
CNSsolve>end if
CNSsolve>if (&Data.rdc2_choice eq "VANGLE") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.vean = true)
CNSsolve>end if
CNSsolve>if (&Data.rdc3_choice eq "VANGLE") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.vean = true)
CNSsolve>end if
CNSsolve>if (&Data.rdc4_choice eq "VANGLE") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.vean = true)
CNSsolve>end if
CNSsolve>if (&Data.rdc5_choice eq "VANGLE") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate (&Data.flags.vean = true)
CNSsolve>end if
CNSsolve>
CNSsolve>flags exclude * end
CNSsolve>if (&Data.flags.bonds = TRUE) then
NEXTCD: condition evaluated as true
CNSsolve> flags include bonds end
CNSsolve>end if
CNSsolve>if (&Data.flags.angle = TRUE) then
NEXTCD: condition evaluated as true
CNSsolve> flags include angle end
CNSsolve>end if
CNSsolve>if (&Data.flags.impro = TRUE) then
NEXTCD: condition evaluated as true
CNSsolve> flags include improper end
CNSsolve>end if
CNSsolve>if (&Data.flags.dihed = TRUE) then
NEXTCD: condition evaluated as true
CNSsolve> flags include dihedrals end
CNSsolve>end if
CNSsolve>if (&Data.flags.vdw = TRUE) then
NEXTCD: condition evaluated as true
CNSsolve> flags include vdw end
CNSsolve>end if
CNSsolve>if (&Data.flags.elec = TRUE) then
NEXTCD: condition evaluated as false
CNSsolve> flags include elec end
CNSsolve>end if
CNSsolve>
CNSsolve>if (&Data.flags.noe = TRUE) then
NEXTCD: condition evaluated as true
CNSsolve> flags include noe end
CNSsolve>end if
CNSsolve>if (&Data.flags.cdih = TRUE) then
NEXTCD: condition evaluated as true
CNSsolve> flags include cdih end
CNSsolve>end if
CNSsolve>if (&Data.flags.coup = TRUE) then
NEXTCD: condition evaluated as false
CNSsolve> flags include coup end
CNSsolve>end if
CNSsolve>if (&Data.flags.vean = TRUE) then
NEXTCD: condition evaluated as false
CNSsolve> flags include vean end
CNSsolve>end if
CNSsolve>if (&Data.flags.sani = TRUE) then
NEXTCD: condition evaluated as false
CNSsolve> flags include sani end
CNSsolve>end if
CNSsolve>if (&Data.flags.dani = TRUE) then
NEXTCD: condition evaluated as false
CNSsolve> flags include dani end
CNSsolve>end if
CNSsolve>
CNSsolve>if (&Data.flags.plan = TRUE) then
NEXTCD: condition evaluated as false
CNSsolve> flags include plan end
CNSsolve>end if
CNSsolve>if (&Data.flags.ncs = TRUE) then
NEXTCD: condition evaluated as false
CNSsolve> flags include ncs end
CNSsolve>end if
CNSsolve>
CNSsolve>!read the .psf files:
CNSsolve>evaluate ($psfcount = 1)
EVALUATE: symbol $PSFCOUNT set to 1.00000 (real)
CNSsolve>while ($psfcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($filenames.structure_$psfcount ne "") then
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($structurefile = "RUN:begin/" + $Filenames.structure_$psfcount)
EVALUATE: symbol $STRUCTUREFILE set to "RUN:begin/ww2.psf" (string)
CNSsolve> structure @@$structurefile end
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/begin/ww2.psf opened.
STRUcture>data_cns_mtf
REMARKS FILENAME="/usr/lab/people/fkieken/ww2/run12/begin/ww2.psf"
REMARKS TOPH19.pep -MACRO for protein sequence
REMARKS DATE:15-Jun-2010 16:58:20 created by user: fkieken
REMARKS VERSION:1.1
Status of internal molecular topology database:
-> NATOM= 593(MAXA= 40000) NBOND= 602(MAXB= 40000)
-> NTHETA= 1078(MAXT= 80000) NGRP= 41(MAXGRP= 40000)
-> NPHI= 895(MAXP= 80000) NIMPHI= 325(MAXIMP= 40000)
-> NNB= 66(MAXNB= 40000)
STRUcture>
STRUcture> end
CNSsolve> end if
CNSsolve> evaluate ($psfcount = $psfcount + 1)
EVALUATE: symbol $PSFCOUNT set to 2.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($psfcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($filenames.structure_$psfcount ne "") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate ($structurefile = "RUN:begin/" + $Filenames.structure_$psfcount)
CNSsolve> structure @@$structurefile end
CNSsolve> end if
CNSsolve> evaluate ($psfcount = $psfcount + 1)
EVALUATE: symbol $PSFCOUNT set to 3.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($psfcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($filenames.structure_$psfcount ne "") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate ($structurefile = "RUN:begin/" + $Filenames.structure_$psfcount)
CNSsolve> structure @@$structurefile end
CNSsolve> end if
CNSsolve> evaluate ($psfcount = $psfcount + 1)
EVALUATE: symbol $PSFCOUNT set to 4.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($psfcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($filenames.structure_$psfcount ne "") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate ($structurefile = "RUN:begin/" + $Filenames.structure_$psfcount)
CNSsolve> structure @@$structurefile end
CNSsolve> end if
CNSsolve> evaluate ($psfcount = $psfcount + 1)
EVALUATE: symbol $PSFCOUNT set to 5.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($psfcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($filenames.structure_$psfcount ne "") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate ($structurefile = "RUN:begin/" + $Filenames.structure_$psfcount)
CNSsolve> structure @@$structurefile end
CNSsolve> end if
CNSsolve> evaluate ($psfcount = $psfcount + 1)
EVALUATE: symbol $PSFCOUNT set to 6.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($psfcount le 5) loop pars
NEXTCD: condition evaluated as false
CNSsolve> if ($filenames.structure_$psfcount ne "") then
CNSsolve> evaluate ($structurefile = "RUN:begin/" + $Filenames.structure_$psfcount)
CNSsolve> structure @@$structurefile end
CNSsolve> end if
CNSsolve> evaluate ($psfcount = $psfcount + 1)
CNSsolve>end loop pars
CNSsolve>
CNSsolve>
CNSsolve>evaluate ($templatefile = "RUN:" + "begin/" + $Filenames.template)
EVALUATE: symbol $TEMPLATEFILE set to "RUN:begin/ww2_template.pdb" (string)
CNSsolve>coor @@$templatefile
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/begin/ww2_template.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww2/run12/begin/ww2_template.pdb"
COOR>REMARK produced by nmr/generate_template.inp
COOR>REMARK DATE:15-Jun-2010 16:58:29 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 17.992 -7.914 3.059 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 17.773 -7.339 4.705 1.00 0.00
CNSsolve>delete selection=(not known) end
SELRPN: 0 atoms have been selected out of 593
Status of internal molecular topology database:
-> NATOM= 593(MAXA= 40000) NBOND= 602(MAXB= 40000)
-> NTHETA= 1078(MAXT= 80000) NGRP= 41(MAXGRP= 40000)
-> NPHI= 895(MAXP= 80000) NIMPHI= 325(MAXIMP= 40000)
-> NNB= 66(MAXNB= 40000)
CNSsolve>delete selection=(resname ANI) end
SELRPN: 0 atoms have been selected out of 593
Status of internal molecular topology database:
-> NATOM= 593(MAXA= 40000) NBOND= 602(MAXB= 40000)
-> NTHETA= 1078(MAXT= 80000) NGRP= 41(MAXGRP= 40000)
-> NPHI= 895(MAXP= 80000) NIMPHI= 325(MAXIMP= 40000)
-> NNB= 66(MAXNB= 40000)
CNSsolve>
CNSsolve>if ($Data.flags.dani = true) then
NEXTCD: condition evaluated as false
CNSsolve> structure @@RUN:toppar/tensor.psf end
CNSsolve>end if
CNSsolve>
CNSsolve>
CNSsolve>if ($Data.flags.sani = true) then
NEXTCD: condition evaluated as false
CNSsolve> structure @@RUN:toppar/tensor.psf end
CNSsolve>end if
CNSsolve>
CNSsolve>!read the parameter files:
CNSsolve>evaluate ($par_nonbonded = $toppar.par_nonbonded)
EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string)
CNSsolve>evaluate ($parcount = 1)
EVALUATE: symbol $PARCOUNT set to 1.00000 (real)
CNSsolve>while ($parcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($Toppar.prot_par_$parcount ne "") then
NEXTCD: condition evaluated as true
CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount)
EVALUATE: symbol $PROT_PAR_FILE set to "RUN:toppar/parallhdg5.3.pro" (string)
CNSsolve> parameter @@$prot_par_file end
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/toppar/parallhdg5.3.pro opened.
PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01
PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00
PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01
PARRDR>remark Geometric energy function parameters for distance geometry and
PARRDR>remark simulated annealing.
PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg
PARRDR>remark Modifications: Mark A. Williams, UCL London
PARRDR>
PARRDR>set echo off message off end
PARRDR> end
CNSsolve> end if
CNSsolve> evaluate ($parcount = $parcount + 1)
EVALUATE: symbol $PARCOUNT set to 3.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($parcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($Toppar.prot_par_$parcount ne "") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount)
CNSsolve> parameter @@$prot_par_file end
CNSsolve> end if
CNSsolve> evaluate ($parcount = $parcount + 1)
EVALUATE: symbol $PARCOUNT set to 4.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($parcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($Toppar.prot_par_$parcount ne "") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount)
CNSsolve> parameter @@$prot_par_file end
CNSsolve> end if
CNSsolve> evaluate ($parcount = $parcount + 1)
EVALUATE: symbol $PARCOUNT set to 5.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($parcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($Toppar.prot_par_$parcount ne "") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount)
CNSsolve> parameter @@$prot_par_file end
CNSsolve> end if
CNSsolve> evaluate ($parcount = $parcount + 1)
EVALUATE: symbol $PARCOUNT set to 6.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($parcount le 5) loop pars
NEXTCD: condition evaluated as false
CNSsolve> if ($Toppar.prot_par_$parcount ne "") then
CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount)
CNSsolve> parameter @@$prot_par_file end
CNSsolve> end if
CNSsolve> evaluate ($parcount = $parcount + 1)
CNSsolve>end loop pars
CNSsolve>
CNSsolve>
CNSsolve>noe
NOE> reset
NOE> nrestraints = 100000 ! allocate space for NOEs
NOE: allocating space for 100000 restraints.
NOE> ceiling 1000
NOE>
NOE> class DIST
NOE>
NOE> evaluate ($ispectrum = 0)
EVALUATE: symbol $ISPECTRUM set to 0.00000 (real)
NOE> while ($ispectrum < $Spectra.nspectra) loop read
NEXTCD: condition evaluated as true
NOE> evaluate ($ispectrum = $ispectrum + 1)
EVALUATE: symbol $ISPECTRUM set to 1.00000 (real)
NOE> evaluate ($file = "NEWIT:" + $Spectra.namelist_$ispectrum + ".tbl")
EVALUATE: symbol $FILE set to "NEWIT:13c.tbl" (string)
NOE> class $Spectra.namelist_$ispectrum
NOE> set echo off message off end
reading restraint 1
restraint successfully read: 4
reading restraint 2
restraint successfully read: 5
reading restraint 3
restraint successfully read: 6
reading restraint 4
restraint successfully read: 7
reading restraint 5
restraint successfully read: 8
reading restraint 6
restraint successfully read: 9
reading restraint 7
restraint successfully read: 10
reading restraint 8
restraint successfully read: 12
reading restraint 9
restraint successfully read: 15
reading restraint 10
restraint successfully read: 16
reading restraint 11
restraint successfully read: 17
reading restraint 12
restraint successfully read: 19
reading restraint 13
restraint successfully read: 20
reading restraint 14
restraint successfully read: 21
reading restraint 15
restraint successfully read: 22
reading restraint 16
restraint successfully read: 23
reading restraint 17
restraint successfully read: 24
reading restraint 18
restraint successfully read: 25
reading restraint 19
restraint successfully read: 26
reading restraint 20
restraint successfully read: 27
reading restraint 21
restraint successfully read: 28
reading restraint 22
restraint successfully read: 29
reading restraint 23
restraint successfully read: 30
reading restraint 24
restraint successfully read: 31
reading restraint 25
restraint successfully read: 32
reading restraint 26
restraint successfully read: 33
reading restraint 27
restraint successfully read: 34
reading restraint 28
restraint successfully read: 35
reading restraint 29
restraint successfully read: 37
reading restraint 30
restraint successfully read: 38
reading restraint 31
restraint successfully read: 39
reading restraint 32
restraint successfully read: 41
reading restraint 33
restraint successfully read: 42
reading restraint 34
restraint successfully read: 44
reading restraint 35
restraint successfully read: 45
reading restraint 36
restraint successfully read: 46
reading restraint 37
restraint successfully read: 48
reading restraint 38
restraint successfully read: 50
reading restraint 39
restraint successfully read: 51
reading restraint 40
restraint successfully read: 52
reading restraint 41
restraint successfully read: 53
reading restraint 42
restraint successfully read: 54
reading restraint 43
restraint successfully read: 58
reading restraint 44
restraint successfully read: 60
reading restraint 45
restraint successfully read: 61
reading restraint 46
restraint successfully read: 62
reading restraint 47
restraint successfully read: 63
reading restraint 48
restraint successfully read: 64
reading restraint 49
restraint successfully read: 65
reading restraint 50
restraint successfully read: 66
reading restraint 51
restraint successfully read: 67
reading restraint 52
restraint successfully read: 68
reading restraint 53
restraint successfully read: 69
reading restraint 54
restraint successfully read: 70
reading restraint 55
restraint successfully read: 71
reading restraint 56
restraint successfully read: 72
reading restraint 57
restraint successfully read: 75
reading restraint 58
restraint successfully read: 76
reading restraint 59
restraint successfully read: 77
reading restraint 60
restraint successfully read: 78
reading restraint 61
restraint successfully read: 81
reading restraint 62
restraint successfully read: 83
reading restraint 63
restraint successfully read: 84
reading restraint 64
restraint successfully read: 86
reading restraint 65
restraint successfully read: 88
reading restraint 66
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reading restraint 122
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reading restraint 125
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restraint successfully read: 247
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reading restraint 172
restraint successfully read: 251
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restraint successfully read: 255
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restraint successfully read: 256
reading restraint 176
restraint successfully read: 257
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restraint successfully read: 259
reading restraint 179
restraint successfully read: 261
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restraint successfully read: 262
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restraint successfully read: 263
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restraint successfully read: 264
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restraint successfully read: 267
reading restraint 185
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restraint successfully read: 271
reading restraint 189
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restraint successfully read: 276
reading restraint 191
restraint successfully read: 277
reading restraint 192
restraint successfully read: 286
reading restraint 193
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reading restraint 194
restraint successfully read: 288
reading restraint 195
restraint successfully read: 289
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reading restraint 201
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restraint successfully read: 341
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restraint successfully read: 343
reading restraint 235
restraint successfully read: 346
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restraint successfully read: 349
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restraint successfully read: 350
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restraint successfully read: 358
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reading restraint 248
restraint successfully read: 363
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restraint successfully read: 384
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restraint successfully read: 387
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restraint successfully read: 391
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restraint successfully read: 409
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reading restraint 287
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restraint successfully read: 424
reading restraint 289
restraint successfully read: 425
reading restraint 290
restraint successfully read: 426
reading restraint 291
restraint successfully read: 427
reading restraint 292
restraint successfully read: 428
reading restraint 293
restraint successfully read: 429
reading restraint 294
restraint successfully read: 431
reading restraint 295
restraint successfully read: 432
reading restraint 296
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restraint successfully read: 438
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reading restraint 299
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restraint successfully read: 442
reading restraint 301
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reading restraint 302
restraint successfully read: 444
reading restraint 303
restraint successfully read: 445
reading restraint 304
restraint successfully read: 448
reading restraint 305
restraint successfully read: 450
reading restraint 306
restraint successfully read: 451
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restraint successfully read: 452
reading restraint 308
restraint successfully read: 453
reading restraint 309
restraint successfully read: 458
reading restraint 310
restraint successfully read: 461
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restraint successfully read: 462
reading restraint 312
restraint successfully read: 463
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restraint successfully read: 464
reading restraint 314
restraint successfully read: 466
reading restraint 315
restraint successfully read: 468
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restraint successfully read: 469
reading restraint 317
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reading restraint 318
restraint successfully read: 471
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restraint successfully read: 473
reading restraint 320
restraint successfully read: 474
reading restraint 321
restraint successfully read: 475
reading restraint 322
restraint successfully read: 476
reading restraint 323
restraint successfully read: 477
reading restraint 324
restraint successfully read: 478
reading restraint 325
restraint successfully read: 479
reading restraint 326
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reading restraint 327
restraint successfully read: 483
reading restraint 328
restraint successfully read: 486
reading restraint 329
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reading restraint 330
restraint successfully read: 488
reading restraint 331
restraint successfully read: 489
reading restraint 332
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reading restraint 333
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reading restraint 334
restraint successfully read: 492
reading restraint 335
restraint successfully read: 493
reading restraint 336
restraint successfully read: 497
reading restraint 337
restraint successfully read: 499
reading restraint 338
restraint successfully read: 500
reading restraint 339
restraint successfully read: 501
reading restraint 340
restraint successfully read: 502
reading restraint 341
restraint successfully read: 503
reading restraint 342
restraint successfully read: 506
reading restraint 343
restraint successfully read: 507
reading restraint 344
restraint successfully read: 509
reading restraint 345
restraint successfully read: 512
reading restraint 346
restraint successfully read: 513
reading restraint 347
restraint successfully read: 514
reading restraint 348
restraint successfully read: 515
reading restraint 349
restraint successfully read: 516
reading restraint 350
restraint successfully read: 517
reading restraint 351
restraint successfully read: 518
reading restraint 352
restraint successfully read: 519
reading restraint 353
restraint successfully read: 521
reading restraint 354
restraint successfully read: 524
reading restraint 355
restraint successfully read: 526
reading restraint 356
restraint successfully read: 528
reading restraint 357
restraint successfully read: 530
reading restraint 358
restraint successfully read: 531
reading restraint 359
restraint successfully read: 534
reading restraint 360
restraint successfully read: 535
reading restraint 361
restraint successfully read: 536
reading restraint 362
restraint successfully read: 538
reading restraint 363
restraint successfully read: 539
reading restraint 364
restraint successfully read: 540
reading restraint 365
restraint successfully read: 541
reading restraint 366
restraint successfully read: 542
reading restraint 367
restraint successfully read: 543
reading restraint 368
restraint successfully read: 544
reading restraint 369
restraint successfully read: 545
reading restraint 370
restraint successfully read: 546
reading restraint 371
restraint successfully read: 549
reading restraint 372
restraint successfully read: 550
reading restraint 373
restraint successfully read: 551
reading restraint 374
restraint successfully read: 552
reading restraint 375
restraint successfully read: 554
reading restraint 376
restraint successfully read: 555
reading restraint 377
restraint successfully read: 556
reading restraint 378
restraint successfully read: 558
reading restraint 379
restraint successfully read: 559
reading restraint 380
restraint successfully read: 561
reading restraint 381
restraint successfully read: 562
reading restraint 382
restraint successfully read: 563
reading restraint 383
restraint successfully read: 564
reading restraint 384
restraint successfully read: 565
reading restraint 385
restraint successfully read: 568
reading restraint 386
restraint successfully read: 570
reading restraint 387
restraint successfully read: 571
reading restraint 388
restraint successfully read: 573
reading restraint 389
restraint successfully read: 574
reading restraint 390
restraint successfully read: 575
reading restraint 391
restraint successfully read: 576
reading restraint 392
restraint successfully read: 577
reading restraint 393
restraint successfully read: 580
reading restraint 394
restraint successfully read: 581
reading restraint 395
restraint successfully read: 582
reading restraint 396
restraint successfully read: 583
reading restraint 397
restraint successfully read: 585
reading restraint 398
restraint successfully read: 586
reading restraint 399
restraint successfully read: 587
reading restraint 400
restraint successfully read: 588
reading restraint 401
restraint successfully read: 589
reading restraint 402
restraint successfully read: 590
reading restraint 403
restraint successfully read: 593
reading restraint 404
restraint successfully read: 594
reading restraint 405
restraint successfully read: 595
reading restraint 406
restraint successfully read: 596
reading restraint 407
restraint successfully read: 597
reading restraint 408
restraint successfully read: 598
reading restraint 409
restraint successfully read: 599
reading restraint 410
restraint successfully read: 601
reading restraint 411
restraint successfully read: 602
reading restraint 412
restraint successfully read: 603
reading restraint 413
restraint successfully read: 604
reading restraint 414
restraint successfully read: 605
reading restraint 415
restraint successfully read: 607
reading restraint 416
restraint successfully read: 609
reading restraint 417
restraint successfully read: 610
reading restraint 418
restraint successfully read: 611
reading restraint 419
restraint successfully read: 613
NOE> end loop read
NOE> while ($ispectrum < $Spectra.nspectra) loop read
NEXTCD: condition evaluated as true
NOE> evaluate ($ispectrum = $ispectrum + 1)
EVALUATE: symbol $ISPECTRUM set to 2.00000 (real)
NOE> evaluate ($file = "NEWIT:" + $Spectra.namelist_$ispectrum + ".tbl")
EVALUATE: symbol $FILE set to "NEWIT:15n.tbl" (string)
NOE> class $Spectra.namelist_$ispectrum
NOE> set echo off message off end
reading restraint 420
restraint successfully read: 1
reading restraint 421
restraint successfully read: 2
reading restraint 422
restraint successfully read: 3
reading restraint 423
restraint successfully read: 4
reading restraint 424
restraint successfully read: 5
reading restraint 425
restraint successfully read: 6
reading restraint 426
restraint successfully read: 7
reading restraint 427
restraint successfully read: 8
reading restraint 428
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reading restraint 429
restraint successfully read: 11
reading restraint 430
restraint successfully read: 12
reading restraint 431
restraint successfully read: 13
reading restraint 432
restraint successfully read: 14
reading restraint 433
restraint successfully read: 16
reading restraint 434
restraint successfully read: 17
reading restraint 435
restraint successfully read: 18
reading restraint 436
restraint successfully read: 20
reading restraint 437
restraint successfully read: 21
reading restraint 438
restraint successfully read: 22
reading restraint 439
restraint successfully read: 25
reading restraint 440
restraint successfully read: 26
reading restraint 441
restraint successfully read: 27
reading restraint 442
restraint successfully read: 30
reading restraint 443
restraint successfully read: 31
reading restraint 444
restraint successfully read: 32
reading restraint 445
restraint successfully read: 33
reading restraint 446
restraint successfully read: 34
reading restraint 447
restraint successfully read: 35
reading restraint 448
restraint successfully read: 36
reading restraint 449
restraint successfully read: 37
reading restraint 450
restraint successfully read: 38
reading restraint 451
restraint successfully read: 39
reading restraint 452
restraint successfully read: 40
reading restraint 453
restraint successfully read: 41
reading restraint 454
restraint successfully read: 42
reading restraint 455
restraint successfully read: 43
reading restraint 456
restraint successfully read: 45
reading restraint 457
restraint successfully read: 46
reading restraint 458
restraint successfully read: 47
reading restraint 459
restraint successfully read: 48
reading restraint 460
restraint successfully read: 49
reading restraint 461
restraint successfully read: 50
reading restraint 462
restraint successfully read: 51
reading restraint 463
restraint successfully read: 52
reading restraint 464
restraint successfully read: 53
reading restraint 465
restraint successfully read: 54
reading restraint 466
restraint successfully read: 55
reading restraint 467
restraint successfully read: 58
reading restraint 468
restraint successfully read: 59
reading restraint 469
restraint successfully read: 60
reading restraint 470
restraint successfully read: 61
reading restraint 471
restraint successfully read: 62
reading restraint 472
restraint successfully read: 63
reading restraint 473
restraint successfully read: 64
reading restraint 474
restraint successfully read: 65
reading restraint 475
restraint successfully read: 66
reading restraint 476
restraint successfully read: 67
reading restraint 477
restraint successfully read: 68
reading restraint 478
restraint successfully read: 69
reading restraint 479
restraint successfully read: 70
reading restraint 480
restraint successfully read: 71
reading restraint 481
restraint successfully read: 72
reading restraint 482
restraint successfully read: 73
reading restraint 483
restraint successfully read: 74
reading restraint 484
restraint successfully read: 75
reading restraint 485
restraint successfully read: 76
reading restraint 486
restraint successfully read: 77
reading restraint 487
restraint successfully read: 78
reading restraint 488
restraint successfully read: 79
reading restraint 489
restraint successfully read: 80
reading restraint 490
restraint successfully read: 81
reading restraint 491
restraint successfully read: 82
reading restraint 492
restraint successfully read: 83
reading restraint 493
restraint successfully read: 84
reading restraint 494
restraint successfully read: 85
reading restraint 495
restraint successfully read: 86
reading restraint 496
restraint successfully read: 87
reading restraint 497
restraint successfully read: 88
reading restraint 498
restraint successfully read: 89
reading restraint 499
restraint successfully read: 90
reading restraint 500
restraint successfully read: 91
reading restraint 501
restraint successfully read: 92
reading restraint 502
restraint successfully read: 93
reading restraint 503
restraint successfully read: 94
reading restraint 504
restraint successfully read: 95
reading restraint 505
restraint successfully read: 96
reading restraint 506
restraint successfully read: 97
reading restraint 507
restraint successfully read: 98
reading restraint 508
restraint successfully read: 99
reading restraint 509
restraint successfully read: 100
reading restraint 510
restraint successfully read: 101
reading restraint 511
restraint successfully read: 102
reading restraint 512
restraint successfully read: 103
reading restraint 513
restraint successfully read: 104
reading restraint 514
restraint successfully read: 105
reading restraint 515
restraint successfully read: 107
reading restraint 516
restraint successfully read: 108
reading restraint 517
restraint successfully read: 109
reading restraint 518
restraint successfully read: 111
reading restraint 519
restraint successfully read: 112
reading restraint 520
restraint successfully read: 113
reading restraint 521
restraint successfully read: 114
reading restraint 522
restraint successfully read: 116
reading restraint 523
restraint successfully read: 117
reading restraint 524
restraint successfully read: 119
reading restraint 525
restraint successfully read: 121
reading restraint 526
restraint successfully read: 122
reading restraint 527
restraint successfully read: 123
reading restraint 528
restraint successfully read: 124
reading restraint 529
restraint successfully read: 125
reading restraint 530
restraint successfully read: 126
reading restraint 531
restraint successfully read: 127
reading restraint 532
restraint successfully read: 128
reading restraint 533
restraint successfully read: 130
reading restraint 534
restraint successfully read: 131
reading restraint 535
restraint successfully read: 132
reading restraint 536
restraint successfully read: 134
reading restraint 537
restraint successfully read: 135
reading restraint 538
restraint successfully read: 136
reading restraint 539
restraint successfully read: 137
reading restraint 540
restraint successfully read: 138
reading restraint 541
restraint successfully read: 139
NOE> end loop read
NOE> while ($ispectrum < $Spectra.nspectra) loop read
NEXTCD: condition evaluated as true
NOE> evaluate ($ispectrum = $ispectrum + 1)
EVALUATE: symbol $ISPECTRUM set to 3.00000 (real)
NOE> evaluate ($file = "NEWIT:" + $Spectra.namelist_$ispectrum + ".tbl")
EVALUATE: symbol $FILE set to "NEWIT:aro.tbl" (string)
NOE> class $Spectra.namelist_$ispectrum
NOE> set echo off message off end
reading restraint 542
restraint successfully read: 1
reading restraint 543
restraint successfully read: 3
reading restraint 544
restraint successfully read: 4
reading restraint 545
restraint successfully read: 5
reading restraint 546
restraint successfully read: 6
reading restraint 547
restraint successfully read: 7
reading restraint 548
restraint successfully read: 8
reading restraint 549
restraint successfully read: 9
reading restraint 550
restraint successfully read: 10
reading restraint 551
restraint successfully read: 11
reading restraint 552
restraint successfully read: 12
reading restraint 553
restraint successfully read: 13
reading restraint 554
restraint successfully read: 14
reading restraint 555
restraint successfully read: 16
reading restraint 556
restraint successfully read: 17
reading restraint 557
restraint successfully read: 18
reading restraint 558
restraint successfully read: 20
reading restraint 559
restraint successfully read: 22
reading restraint 560
restraint successfully read: 24
reading restraint 561
restraint successfully read: 25
reading restraint 562
restraint successfully read: 26
reading restraint 563
restraint successfully read: 27
reading restraint 564
restraint successfully read: 29
reading restraint 565
restraint successfully read: 30
reading restraint 566
restraint successfully read: 31
reading restraint 567
restraint successfully read: 33
reading restraint 568
restraint successfully read: 35
reading restraint 569
restraint successfully read: 38
reading restraint 570
restraint successfully read: 40
reading restraint 571
restraint successfully read: 41
reading restraint 572
restraint successfully read: 42
reading restraint 573
restraint successfully read: 43
reading restraint 574
restraint successfully read: 44
reading restraint 575
restraint successfully read: 45
reading restraint 576
restraint successfully read: 46
reading restraint 577
restraint successfully read: 47
reading restraint 578
restraint successfully read: 48
reading restraint 579
restraint successfully read: 49
reading restraint 580
restraint successfully read: 50
reading restraint 581
restraint successfully read: 53
reading restraint 582
restraint successfully read: 54
reading restraint 583
restraint successfully read: 55
reading restraint 584
restraint successfully read: 56
reading restraint 585
restraint successfully read: 57
reading restraint 586
restraint successfully read: 59
reading restraint 587
restraint successfully read: 61
reading restraint 588
restraint successfully read: 69
reading restraint 589
restraint successfully read: 71
reading restraint 590
restraint successfully read: 72
reading restraint 591
restraint successfully read: 73
reading restraint 592
restraint successfully read: 75
reading restraint 593
restraint successfully read: 77
reading restraint 594
restraint successfully read: 78
reading restraint 595
restraint successfully read: 80
reading restraint 596
restraint successfully read: 90
reading restraint 597
restraint successfully read: 91
reading restraint 598
restraint successfully read: 93
NOE> end loop read
NOE> while ($ispectrum < $Spectra.nspectra) loop read
NEXTCD: condition evaluated as false
NOE> evaluate ($ispectrum = $ispectrum + 1)
NOE> evaluate ($file = "NEWIT:" + $Spectra.namelist_$ispectrum + ".tbl")
NOE> class $Spectra.namelist_$ispectrum
NOE> set echo off message off end
NOE> @@$file
NOE> set echo on message on end
NOE> end loop read
NOE>
NOE> set echo on message on end
NOE>
NOE> averaging DIST sum
NOE> potential DIST soft
NOE> scale DIST 1.0
NOE> sqconstant DIST 1.0
NOE> sqexponent DIST 2
NOE> soexponent DIST 1
NOE> rswitch DIST 1.0
NOE> sqoffset DIST 0.0
NOE> asymptote DIST 2.0
NOE>
NOE> msoexponent DIST 1
NOE> masymptote DIST 2.0
NOE> mrswitch DIST 1.0
NOE>end
CNSsolve>
CNSsolve>! define methyle groups and other equivalent groups - store in store9
CNSsolve>! since store2 is used by calibrate.cns
CNSsolve>! we cannot do this before the data are read because the .tbl uses
CNSsolve>! store1 and store2
CNSsolve>@RUN:protocols/define_methyls_all.cns
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/protocols/define_methyls_all.cns opened.
CNSsolve>!$Revision: 1.3 $
CNSsolve>!$Date: 2016/02/17 13:48:30 $
CNSsolve>!$RCSfile: rcsb104567.mr,v $
CNSsolve>
CNSsolve>! define_methyls_all.cns
CNSsolve>! script to define methyle and other equivalent groups
CNSsolve>! called by calib.inp, merge.inp, refine.inp
CNSsolve>! by default, all methyle groups and all aromatics are
CNSsolve>! defined
CNSsolve>! methyl.tbl is written by define_methyls_ini.cns
CNSsolve>! ************************************
CNSsolve>! * Authors and copyright: *
CNSsolve>! * Michael Nilges, Jens Linge, EMBL *
CNSsolve>! * No warranty implied or expressed *
CNSsolve>! * All rights reserved *
CNSsolve>! ************************************
CNSsolve>
CNSsolve>! first, define methyl groups into store1
CNSsolve>@@RUN:begin/methyls.tbl
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/begin/methyls.tbl opened.
CNSsolve>do (store1 = 0) (all)
SELRPN: 593 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 5)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 59)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 63)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 174)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 335)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 339)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 416)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 430)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 444)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 458)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 515)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 543)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 560)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>
CNSsolve>aria
ARIA arrays initialized
ARIA> analyse_restraints
ANALyse_restraints> equivalent
EQUIvalent> initialize
EQUIvalent> for $loopid in id (store1) loop meth
SELRPN: 13 atoms have been selected out of 593
FOR ID LOOP: symbol LOOPID set to 5.00000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 59.0000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 63.0000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 174.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 335.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 339.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 416.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 430.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 444.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 458.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 515.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 543.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 560.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 593
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
EQUIvalent> select (bondedt(id $loopid) and name h*)
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id ((resn phe or resn tyr) and name cd1) loop arom
SELRPN: 2 atoms have been selected out of 593
FOR ID LOOP: symbol LOOPID set to 295.000 (real)
EQUIvalent> select (byres(id $loopid) and (name hd#)) ! and not ( resid 26)
SELRPN: 2 atoms have been selected out of 593
EQUIvalent> select (byres(id $loopid) and (name he#))
SELRPN: 2 atoms have been selected out of 593
EQUIvalent> end loop arom
EQUIvalent> for $loopid in id ((resn phe or resn tyr) and name cd1) loop arom
FOR ID LOOP: symbol LOOPID set to 316.000 (real)
EQUIvalent> select (byres(id $loopid) and (name hd#)) ! and not ( resid 26)
SELRPN: 2 atoms have been selected out of 593
EQUIvalent> select (byres(id $loopid) and (name he#))
SELRPN: 2 atoms have been selected out of 593
EQUIvalent> end loop arom
EQUIvalent> for $loopid in id ((resn phe or resn tyr) and name cd1) loop arom
EQUIvalent> select (byres(id $loopid) and (name hd#)) ! and not ( resid 26)
EQUIvalent> select (byres(id $loopid) and (name he#))
EQUIvalent> end loop arom
EQUIvalent> end
CNTGRP: NHG2, NHY2 251 281
ALLDSP: making space for 630 distances
ALLDSP: maximum number of selections 6
ARIASS: initializing distance list
ARIASS: setting up population array
ANALyse_restraints> end
ARIA>end
CNSsolve>
CNSsolve>@RUN:begin/setup_swap_list.tbl
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/begin/setup_swap_list.tbl opened.
CNSsolve>do (q = 0) (all)
SELRPN: 593 atoms have been selected out of 593
CNSsolve>do (store1 = 0) (all)
SELRPN: 593 atoms have been selected out of 593
CNSsolve> do (store1 = 2) (resn leu and name cd1)
SELRPN: 1 atoms have been selected out of 593
CNSsolve> do (store1 = 2) (resn val and name cg1)
SELRPN: 1 atoms have been selected out of 593
CNSsolve> do (store1 = 3) (resn arg and name nh1)
SELRPN: 2 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 2)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 16)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 27)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 38)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 47)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 56)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 74)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 77)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 80)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 88)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 91)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 94)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 101)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 110)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 134)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 137)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 149)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 152)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 164)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 167)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 170)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 173)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 186)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 189)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 203)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 215)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 227)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 230)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 233)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 249)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 258)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 261)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 264)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 282)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 293)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 314)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 351)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 363)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 381)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 395)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 406)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 409)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 412)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 415)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 470)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 494)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 505)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 508)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 511)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 514)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 526)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 529)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 532)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 555)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 558)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 572)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 575)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 586)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 194)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 386)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 239)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 242)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 270)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store1 = 1) (id 273)
SELRPN: 1 atoms have been selected out of 593
CNSsolve>do (store9 = store1) (all)
SELRPN: 593 atoms have been selected out of 593
CNSsolve>
CNSsolve>! accumulate the structures
CNSsolve>
CNSsolve>@PREVIT:file.cns(filenames=$filenames)
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/file.cns opened.
CNSsolve>module(filenames;)
&_2_FILENAMES set to $_1_FILENAMES
CNSsolve>set message off echo off end
CNSsolve>evaluate (&filenames.bestfile_1="PREVIT:ww2_2.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_1 set to "PREVIT:ww2_2.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_2="PREVIT:ww2_4.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_2 set to "PREVIT:ww2_4.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_3="PREVIT:ww2_7.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_3 set to "PREVIT:ww2_7.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_4="PREVIT:ww2_15.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_4 set to "PREVIT:ww2_15.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_5="PREVIT:ww2_6.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_5 set to "PREVIT:ww2_6.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_6="PREVIT:ww2_8.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_6 set to "PREVIT:ww2_8.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_7="PREVIT:ww2_12.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_7 set to "PREVIT:ww2_12.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_8="PREVIT:ww2_20.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_8 set to "PREVIT:ww2_20.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_9="PREVIT:ww2_18.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_9 set to "PREVIT:ww2_18.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_10="PREVIT:ww2_5.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_10 set to "PREVIT:ww2_5.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_11="PREVIT:ww2_9.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_11 set to "PREVIT:ww2_9.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_12="PREVIT:ww2_10.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_12 set to "PREVIT:ww2_10.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_13="PREVIT:ww2_1.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_13 set to "PREVIT:ww2_1.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_14="PREVIT:ww2_16.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_14 set to "PREVIT:ww2_16.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_15="PREVIT:ww2_3.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_15 set to "PREVIT:ww2_3.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_16="PREVIT:ww2_13.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_16 set to "PREVIT:ww2_13.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_17="PREVIT:ww2_11.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_17 set to "PREVIT:ww2_11.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_18="PREVIT:ww2_14.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_18 set to "PREVIT:ww2_14.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_19="PREVIT:ww2_17.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_19 set to "PREVIT:ww2_17.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_20="PREVIT:ww2_19.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_20 set to "PREVIT:ww2_19.pdb" (string)
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>aria analyse_restraints reset end end
CNSsolve>aria countvio reset end end
ARIVIO: database initialized
CNSsolve>evaluate ($count = 1)
EVALUATE: symbol $COUNT set to 1.00000 (real)
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww2_2.pdb" (string)
CNSsolve> display $file
PREVIT:ww2_2.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_2.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_2.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 208.847, 1.31134, 13.4357, 1.13941, 170.656, 17.9463, 0, 3.22972, 1.12826, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.475909E-03,0.286061,0.151718,41.2084,1.124313E-02,0.555568,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:15-Jun-2010 19:50:38 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 14.973 -15.316 3.610 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 14.991 -14.335 5.068 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww2_2.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_2.float opened.
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 4 and name HB1 ) OR ( segid " " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HB1 ) OR ( segid " " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HD1 ) OR ( segid " " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HB1 ) OR ( segid " " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HG1 ) OR ( segid " " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 15 and name HB1 ) OR ( segid " " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HB1 ) OR ( segid " " and resid 17 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HD1 ) OR ( segid " " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH11) OR ( segid " " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH21) OR ( segid " " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 20 and name HB1 ) OR ( segid " " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HD1 ) OR ( segid " " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HE1 ) OR ( segid " " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HE1 ) OR ( segid " " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HB1 ) OR ( segid " " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HG1 ) OR ( segid " " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 39 and name HB1 ) OR ( segid " " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 251
AMBVAC: read in 630 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
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ARIEXC: peak, lower, upper, distance 64 0.17000E+01 0.33000E+01 0.83905E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.60000E+01 0.83961E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.47000E+01 0.82085E+00
ARIEXC: peak, lower, upper, distance 67 0.18000E+01 0.36000E+01 0.80759E+00
ARIEXC: peak, lower, upper, distance 68 0.18000E+01 0.38000E+01 0.85861E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.31000E+01 0.87130E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.84519E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.88278E+00
ARIEXC: peak, lower, upper, distance 72 0.16000E+01 0.30000E+01 0.87217E+00
ARIEXC: peak, lower, upper, distance 73 0.15000E+01 0.25000E+01 0.88034E+00
ARIEXC: peak, lower, upper, distance 74 0.19000E+01 0.45000E+01 0.83539E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.60000E+01 0.78185E+00
ARIEXC: peak, lower, upper, distance 76 0.18000E+01 0.38000E+01 0.83177E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.60000E+01 0.83694E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.88043E+00
ARIEXC: peak, lower, upper, distance 79 0.19000E+01 0.39000E+01 0.86137E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.56000E+01 0.84123E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.52000E+01 0.78101E+00
ARIEXC: peak, lower, upper, distance 82 0.16000E+01 0.60000E+01 0.75151E+00
ARIEXC: peak, lower, upper, distance 83 0.18000E+01 0.38000E+01 0.83674E+00
ARIEXC: peak, lower, upper, distance 84 0.17000E+01 0.31000E+01 0.87171E+00
ARIEXC: peak, lower, upper, distance 85 0.16000E+01 0.26000E+01 0.87153E+00
ARIEXC: peak, lower, upper, distance 86 0.19000E+01 0.49000E+01 0.80966E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.60000E+01 0.83743E+00
ARIEXC: peak, lower, upper, distance 88 0.20000E+01 0.60000E+01 0.77145E+00
ARIEXC: peak, lower, upper, distance 89 0.19000E+01 0.45000E+01 0.86469E+00
ARIEXC: peak, lower, upper, distance 90 0.20000E+01 0.58000E+01 0.82234E+00
ARIEXC: peak, lower, upper, distance 91 0.17000E+01 0.31000E+01 0.86494E+00
ARIEXC: peak, lower, upper, distance 92 0.18000E+01 0.40000E+01 0.81065E+00
ARIEXC: peak, lower, upper, distance 93 0.19000E+01 0.60000E+01 0.82804E+00
ARIEXC: peak, lower, upper, distance 94 0.20000E+01 0.60000E+01 0.75475E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.74669E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.78085E+00
ARIEXC: peak, lower, upper, distance 97 0.20000E+01 0.52000E+01 0.82041E+00
ARIEXC: peak, lower, upper, distance 98 0.16000E+01 0.26000E+01 0.87934E+00
ARIEXC: peak, lower, upper, distance 99 0.20000E+01 0.46000E+01 0.83520E+00
ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.45000E+01 0.78122E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.60000E+01 0.80820E+00
ARIEXC: peak, lower, upper, distance 102 0.20000E+01 0.60000E+01 0.77895E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.60000E+01 0.85794E+00
ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.60000E+01 0.79833E+00
ARIEXC: peak, lower, upper, distance 105 0.16000E+01 0.28000E+01 0.87641E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.80772E+00
ARIEXC: peak, lower, upper, distance 108 0.19000E+01 0.45000E+01 0.85700E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.52000E+01 0.79048E+00
ARIEXC: peak, lower, upper, distance 111 0.19000E+01 0.43000E+01 0.83994E+00
ARIEXC: peak, lower, upper, distance 112 0.20000E+01 0.60000E+01 0.81738E+00
ARIEXC: peak, lower, upper, distance 113 0.18000E+01 0.38000E+01 0.80895E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.43000E+01 0.80941E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.34000E+01 0.81225E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.79669E+00
ARIEXC: peak, lower, upper, distance 119 0.20000E+01 0.52000E+01 0.87933E+00
ARIEXC: peak, lower, upper, distance 121 0.20000E+01 0.60000E+01 0.84898E+00
ARIEXC: peak, lower, upper, distance 122 0.18000E+01 0.38000E+01 0.83658E+00
ARIEXC: peak, lower, upper, distance 123 0.17000E+01 0.31000E+01 0.84592E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.60000E+01 0.78891E+00
ARIEXC: peak, lower, upper, distance 125 0.20000E+01 0.58000E+01 0.76740E+00
ARIEXC: peak, lower, upper, distance 126 0.18000E+01 0.36000E+01 0.82258E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.41000E+01 0.86107E+00
ARIEXC: peak, lower, upper, distance 128 0.18000E+01 0.36000E+01 0.87849E+00
ARIEXC: peak, lower, upper, distance 130 0.16000E+01 0.30000E+01 0.86426E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.43000E+01 0.80923E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.47000E+01 0.87010E+00
ARIEXC: peak, lower, upper, distance 134 0.17000E+01 0.33000E+01 0.87134E+00
ARIEXC: peak, lower, upper, distance 135 0.19000E+01 0.60000E+01 0.84229E+00
ARIEXC: peak, lower, upper, distance 136 0.20000E+01 0.60000E+01 0.83854E+00
ARIEXC: peak, lower, upper, distance 137 0.17000E+01 0.31000E+01 0.87492E+00
ARIEXC: peak, lower, upper, distance 138 0.17000E+01 0.35000E+01 0.83704E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.45000E+01 0.86055E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.34000E+01 0.85431E+00
ARIEXC: peak, lower, upper, distance 3 0.19000E+01 0.43000E+01 0.82089E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.39000E+01 0.84995E+00
ARIEXC: peak, lower, upper, distance 5 0.20000E+01 0.60000E+01 0.80032E+00
ARIEXC: peak, lower, upper, distance 6 0.19000E+01 0.60000E+01 0.75120E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.51000E+01 0.87967E+00
ARIEXC: peak, lower, upper, distance 8 0.20000E+01 0.48000E+01 0.79635E+00
ARIEXC: peak, lower, upper, distance 9 0.20000E+01 0.58000E+01 0.82651E+00
ARIEXC: peak, lower, upper, distance 10 0.20000E+01 0.60000E+01 0.78247E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.58000E+01 0.75593E+00
ARIEXC: peak, lower, upper, distance 12 0.19000E+01 0.41000E+01 0.80157E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.48000E+01 0.85198E+00
ARIEXC: peak, lower, upper, distance 14 0.20000E+01 0.56000E+01 0.76358E+00
ARIEXC: peak, lower, upper, distance 16 0.18000E+01 0.38000E+01 0.85427E+00
ARIEXC: peak, lower, upper, distance 17 0.18000E+01 0.40000E+01 0.84128E+00
ARIEXC: peak, lower, upper, distance 18 0.17000E+01 0.60000E+01 0.75661E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.47000E+01 0.84132E+00
ARIEXC: peak, lower, upper, distance 22 0.19000E+01 0.60000E+01 0.77192E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.48000E+01 0.82578E+00
ARIEXC: peak, lower, upper, distance 26 0.17000E+01 0.60000E+01 0.76469E+00
ARIEXC: peak, lower, upper, distance 27 0.17000E+01 0.33000E+01 0.86091E+00
ARIEXC: peak, lower, upper, distance 29 0.20000E+01 0.58000E+01 0.74613E+00
ARIEXC: peak, lower, upper, distance 30 0.17000E+01 0.33000E+01 0.86176E+00
ARIEXC: peak, lower, upper, distance 31 0.17000E+01 0.33000E+01 0.86177E+00
ARIEXC: peak, lower, upper, distance 33 0.17000E+01 0.31000E+01 0.86067E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.60000E+01 0.81384E+00
ARIEXC: peak, lower, upper, distance 40 0.20000E+01 0.60000E+01 0.78939E+00
ARIEXC: peak, lower, upper, distance 41 0.16000E+01 0.28000E+01 0.85285E+00
ARIEXC: peak, lower, upper, distance 42 0.20000E+01 0.56000E+01 0.78837E+00
ARIEXC: peak, lower, upper, distance 43 0.18000E+01 0.60000E+01 0.84930E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.60000E+01 0.79263E+00
ARIEXC: peak, lower, upper, distance 45 0.19000E+01 0.60000E+01 0.77147E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.39000E+01 0.79498E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.39000E+01 0.84193E+00
ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.60000E+01 0.80371E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.76919E+00
ARIEXC: peak, lower, upper, distance 50 0.20000E+01 0.60000E+01 0.80719E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.60000E+01 0.77853E+00
ARIEXC: peak, lower, upper, distance 54 0.20000E+01 0.56000E+01 0.80554E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.84128E+00
ARIEXC: peak, lower, upper, distance 57 0.16000E+01 0.26000E+01 0.84472E+00
ARIEXC: peak, lower, upper, distance 59 0.13000E+01 0.60000E+01 0.78735E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.46000E+01 0.75515E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.60000E+01 0.76413E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.77197E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.60000E+01 0.84736E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.58000E+01 0.83802E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.58000E+01 0.76659E+00
ARIEXC: peak, lower, upper, distance 78 0.19000E+01 0.39000E+01 0.77711E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.60000E+01 0.76579E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.75904E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.60000E+01 0.75606E+00
COUNTV: 557 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_2.float opened.
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 4 and name HB1 ) OR ( segid " " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HB1 ) OR ( segid " " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HD1 ) OR ( segid " " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HB1 ) OR ( segid " " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HG1 ) OR ( segid " " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 15 and name HB1 ) OR ( segid " " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HB1 ) OR ( segid " " and resid 17 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HD1 ) OR ( segid " " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH11) OR ( segid " " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH21) OR ( segid " " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 20 and name HB1 ) OR ( segid " " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HD1 ) OR ( segid " " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HE1 ) OR ( segid " " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HE1 ) OR ( segid " " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HB1 ) OR ( segid " " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HG1 ) OR ( segid " " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 39 and name HB1 ) OR ( segid " " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 2.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww2_4.pdb" (string)
CNSsolve> display $file
PREVIT:ww2_4.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_4.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_4.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 216.691, 1.33051, 13.9664, 2.30969, 172.688, 20.065, 0, 4.17957, 2.15152, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.486657E-03,0.291656,0.216009,41.5424,1.278999E-02,0.767193,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:15-Jun-2010 19:52:06 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 16.908 -6.404 4.105 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 16.143 -6.678 5.663 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww2_4.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_4.float opened.
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 5 and name HA1 ) OR ( segid " " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HD1 ) OR ( segid " " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HB1 ) OR ( segid " " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 12 and name HG1 ) OR ( segid " " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HG1 ) OR ( segid " " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HG1 ) OR ( segid " " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 16 and name HB1 ) OR ( segid " " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HG1 ) OR ( segid " " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HD1 ) OR ( segid " " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH11) OR ( segid " " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH21) OR ( segid " " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 23 and name HG11) OR ( segid " " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 24 and name HB1 ) OR ( segid " " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HE1 ) OR ( segid " " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HB1 ) OR ( segid " " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HB1 ) OR ( segid " " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HG1 ) OR ( segid " " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 39 and name HB1 ) OR ( segid " " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 251
AMBVAC: read in 630 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.41000E+01 0.88031E+00
ARIEXC: peak, lower, upper, distance 5 0.18000E+01 0.34000E+01 0.88002E+00
ARIEXC: peak, lower, upper, distance 6 0.18000E+01 0.34000E+01 0.88063E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.47000E+01 0.85212E+00
ARIEXC: peak, lower, upper, distance 8 0.16000E+01 0.28000E+01 0.87898E+00
ARIEXC: peak, lower, upper, distance 9 0.17000E+01 0.31000E+01 0.88043E+00
ARIEXC: peak, lower, upper, distance 10 0.18000E+01 0.40000E+01 0.82941E+00
ARIEXC: peak, lower, upper, distance 12 0.18000E+01 0.38000E+01 0.82177E+00
ARIEXC: peak, lower, upper, distance 15 0.18000E+01 0.38000E+01 0.83631E+00
ARIEXC: peak, lower, upper, distance 16 0.20000E+01 0.60000E+01 0.83776E+00
ARIEXC: peak, lower, upper, distance 17 0.20000E+01 0.56000E+01 0.81085E+00
ARIEXC: peak, lower, upper, distance 19 0.10000E+01 0.60000E+01 0.78139E+00
ARIEXC: peak, lower, upper, distance 20 0.20000E+01 0.58000E+01 0.77884E+00
ARIEXC: peak, lower, upper, distance 21 0.17000E+01 0.60000E+01 0.74272E+00
ARIEXC: peak, lower, upper, distance 22 0.15000E+01 0.60000E+01 0.76835E+00
ARIEXC: peak, lower, upper, distance 23 0.20000E+01 0.60000E+01 0.77081E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.60000E+01 0.80224E+00
ARIEXC: peak, lower, upper, distance 26 0.19000E+01 0.43000E+01 0.84483E+00
ARIEXC: peak, lower, upper, distance 27 0.19000E+01 0.51000E+01 0.79729E+00
ARIEXC: peak, lower, upper, distance 28 0.17000E+01 0.33000E+01 0.83980E+00
ARIEXC: peak, lower, upper, distance 29 0.19000E+01 0.53000E+01 0.79014E+00
ARIEXC: peak, lower, upper, distance 30 0.19000E+01 0.45000E+01 0.84895E+00
ARIEXC: peak, lower, upper, distance 31 0.19000E+01 0.60000E+01 0.79979E+00
ARIEXC: peak, lower, upper, distance 32 0.18000E+01 0.34000E+01 0.85474E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.50000E+01 0.86280E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.60000E+01 0.78107E+00
ARIEXC: peak, lower, upper, distance 35 0.14000E+01 0.22000E+01 0.90991E+00
ARIEXC: peak, lower, upper, distance 37 0.18000E+01 0.60000E+01 0.75192E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.54000E+01 0.82306E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.81643E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.60000E+01 0.77870E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.60000E+01 0.78010E+00
ARIEXC: peak, lower, upper, distance 44 0.17000E+01 0.31000E+01 0.85478E+00
ARIEXC: peak, lower, upper, distance 45 0.18000E+01 0.34000E+01 0.88183E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.49000E+01 0.87062E+00
ARIEXC: peak, lower, upper, distance 48 0.20000E+01 0.60000E+01 0.83167E+00
ARIEXC: peak, lower, upper, distance 50 0.18000E+01 0.60000E+01 0.83717E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.86801E+00
ARIEXC: peak, lower, upper, distance 52 0.20000E+01 0.52000E+01 0.82910E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.48000E+01 0.81337E+00
ARIEXC: peak, lower, upper, distance 54 0.18000E+01 0.60000E+01 0.74028E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.60000E+01 0.81859E+00
ARIEXC: peak, lower, upper, distance 60 0.20000E+01 0.56000E+01 0.88984E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.60000E+01 0.83751E+00
ARIEXC: peak, lower, upper, distance 62 0.18000E+01 0.38000E+01 0.86101E+00
ARIEXC: peak, lower, upper, distance 63 0.18000E+01 0.36000E+01 0.86063E+00
ARIEXC: peak, lower, upper, distance 64 0.19000E+01 0.60000E+01 0.76142E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.58000E+01 0.76761E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.80642E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.60000E+01 0.80637E+00
ARIEXC: peak, lower, upper, distance 68 0.19000E+01 0.53000E+01 0.84481E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.58000E+01 0.78123E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.50000E+01 0.84630E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.72781E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.52000E+01 0.75067E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.49000E+01 0.76447E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.41000E+01 0.79857E+00
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ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.58000E+01 0.81943E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.60000E+01 0.74123E+00
ARIEXC: peak, lower, upper, distance 83 0.17000E+01 0.31000E+01 0.89074E+00
ARIEXC: peak, lower, upper, distance 84 0.19000E+01 0.60000E+01 0.76878E+00
ARIEXC: peak, lower, upper, distance 86 0.17000E+01 0.60000E+01 0.75352E+00
ARIEXC: peak, lower, upper, distance 88 0.17000E+01 0.31000E+01 0.88184E+00
ARIEXC: peak, lower, upper, distance 89 0.20000E+01 0.56000E+01 0.83535E+00
ARIEXC: peak, lower, upper, distance 90 0.19000E+01 0.41000E+01 0.83982E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.78019E+00
ARIEXC: peak, lower, upper, distance 92 0.16000E+01 0.30000E+01 0.83195E+00
ARIEXC: peak, lower, upper, distance 93 0.18000E+01 0.60000E+01 0.75866E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.86794E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.84235E+00
ARIEXC: peak, lower, upper, distance 103 0.14000E+01 0.22000E+01 0.90993E+00
ARIEXC: peak, lower, upper, distance 105 0.19000E+01 0.60000E+01 0.80774E+00
ARIEXC: peak, lower, upper, distance 106 0.20000E+01 0.60000E+01 0.85001E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.54000E+01 0.79250E+00
ARIEXC: peak, lower, upper, distance 108 0.19000E+01 0.43000E+01 0.85931E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.79838E+00
ARIEXC: peak, lower, upper, distance 110 0.19000E+01 0.43000E+01 0.84454E+00
ARIEXC: peak, lower, upper, distance 111 0.14000E+01 0.22000E+01 0.91010E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.46000E+01 0.83481E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.40000E+01 0.81233E+00
ARIEXC: peak, lower, upper, distance 117 0.18000E+01 0.60000E+01 0.78893E+00
ARIEXC: peak, lower, upper, distance 118 0.19000E+01 0.41000E+01 0.85233E+00
ARIEXC: peak, lower, upper, distance 119 0.18000E+01 0.38000E+01 0.86428E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.35000E+01 0.83156E+00
ARIEXC: peak, lower, upper, distance 123 0.19000E+01 0.45000E+01 0.82259E+00
ARIEXC: peak, lower, upper, distance 128 0.20000E+01 0.60000E+01 0.75621E+00
ARIEXC: peak, lower, upper, distance 129 0.19000E+01 0.47000E+01 0.87325E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.56000E+01 0.82563E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.52000E+01 0.83160E+00
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ARIEXC: peak, lower, upper, distance 55 0.19000E+01 0.47000E+01 0.86496E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.83613E+00
ARIEXC: peak, lower, upper, distance 59 0.19000E+01 0.47000E+01 0.81337E+00
ARIEXC: peak, lower, upper, distance 60 0.17000E+01 0.60000E+01 0.80042E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.48000E+01 0.82910E+00
ARIEXC: peak, lower, upper, distance 62 0.16000E+01 0.28000E+01 0.83980E+00
ARIEXC: peak, lower, upper, distance 63 0.20000E+01 0.48000E+01 0.79729E+00
ARIEXC: peak, lower, upper, distance 64 0.17000E+01 0.33000E+01 0.83971E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.60000E+01 0.81797E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.47000E+01 0.79415E+00
ARIEXC: peak, lower, upper, distance 67 0.18000E+01 0.36000E+01 0.85756E+00
ARIEXC: peak, lower, upper, distance 68 0.18000E+01 0.38000E+01 0.80802E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.31000E+01 0.87839E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.84757E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.89008E+00
ARIEXC: peak, lower, upper, distance 72 0.16000E+01 0.30000E+01 0.87239E+00
ARIEXC: peak, lower, upper, distance 73 0.15000E+01 0.25000E+01 0.88002E+00
ARIEXC: peak, lower, upper, distance 74 0.19000E+01 0.45000E+01 0.83916E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.60000E+01 0.78123E+00
ARIEXC: peak, lower, upper, distance 76 0.18000E+01 0.38000E+01 0.83878E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.60000E+01 0.83751E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.88063E+00
ARIEXC: peak, lower, upper, distance 79 0.19000E+01 0.39000E+01 0.80642E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.56000E+01 0.84630E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.52000E+01 0.78266E+00
ARIEXC: peak, lower, upper, distance 82 0.16000E+01 0.60000E+01 0.76100E+00
ARIEXC: peak, lower, upper, distance 83 0.18000E+01 0.38000E+01 0.83791E+00
ARIEXC: peak, lower, upper, distance 84 0.17000E+01 0.31000E+01 0.82941E+00
ARIEXC: peak, lower, upper, distance 85 0.16000E+01 0.26000E+01 0.87340E+00
ARIEXC: peak, lower, upper, distance 86 0.19000E+01 0.49000E+01 0.81030E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.60000E+01 0.84313E+00
ARIEXC: peak, lower, upper, distance 88 0.20000E+01 0.60000E+01 0.77264E+00
ARIEXC: peak, lower, upper, distance 89 0.19000E+01 0.45000E+01 0.87062E+00
ARIEXC: peak, lower, upper, distance 90 0.20000E+01 0.58000E+01 0.82096E+00
ARIEXC: peak, lower, upper, distance 91 0.17000E+01 0.31000E+01 0.87299E+00
ARIEXC: peak, lower, upper, distance 92 0.18000E+01 0.40000E+01 0.80138E+00
ARIEXC: peak, lower, upper, distance 93 0.19000E+01 0.60000E+01 0.83669E+00
ARIEXC: peak, lower, upper, distance 94 0.20000E+01 0.60000E+01 0.75156E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.75199E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.78516E+00
ARIEXC: peak, lower, upper, distance 97 0.20000E+01 0.52000E+01 0.81101E+00
ARIEXC: peak, lower, upper, distance 98 0.16000E+01 0.26000E+01 0.87898E+00
ARIEXC: peak, lower, upper, distance 99 0.20000E+01 0.46000E+01 0.83549E+00
ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.45000E+01 0.78744E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.60000E+01 0.80341E+00
ARIEXC: peak, lower, upper, distance 102 0.20000E+01 0.60000E+01 0.78837E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.60000E+01 0.85284E+00
ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.60000E+01 0.78107E+00
ARIEXC: peak, lower, upper, distance 105 0.16000E+01 0.28000E+01 0.86582E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.80027E+00
ARIEXC: peak, lower, upper, distance 108 0.19000E+01 0.45000E+01 0.83324E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.52000E+01 0.80366E+00
ARIEXC: peak, lower, upper, distance 111 0.19000E+01 0.43000E+01 0.84163E+00
ARIEXC: peak, lower, upper, distance 112 0.20000E+01 0.60000E+01 0.81085E+00
ARIEXC: peak, lower, upper, distance 113 0.18000E+01 0.38000E+01 0.80834E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.43000E+01 0.87828E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.34000E+01 0.80951E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.83097E+00
ARIEXC: peak, lower, upper, distance 119 0.20000E+01 0.52000E+01 0.88184E+00
ARIEXC: peak, lower, upper, distance 121 0.20000E+01 0.60000E+01 0.84749E+00
ARIEXC: peak, lower, upper, distance 122 0.18000E+01 0.38000E+01 0.83596E+00
ARIEXC: peak, lower, upper, distance 123 0.17000E+01 0.31000E+01 0.85587E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.60000E+01 0.78791E+00
ARIEXC: peak, lower, upper, distance 125 0.20000E+01 0.58000E+01 0.77028E+00
ARIEXC: peak, lower, upper, distance 126 0.18000E+01 0.36000E+01 0.82541E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.41000E+01 0.85955E+00
ARIEXC: peak, lower, upper, distance 128 0.18000E+01 0.36000E+01 0.88048E+00
ARIEXC: peak, lower, upper, distance 130 0.16000E+01 0.30000E+01 0.86436E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.43000E+01 0.80774E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.47000E+01 0.85001E+00
ARIEXC: peak, lower, upper, distance 134 0.17000E+01 0.33000E+01 0.87020E+00
ARIEXC: peak, lower, upper, distance 135 0.19000E+01 0.60000E+01 0.79874E+00
ARIEXC: peak, lower, upper, distance 136 0.20000E+01 0.60000E+01 0.83972E+00
ARIEXC: peak, lower, upper, distance 137 0.17000E+01 0.31000E+01 0.88088E+00
ARIEXC: peak, lower, upper, distance 138 0.17000E+01 0.35000E+01 0.87225E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.45000E+01 0.82618E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.34000E+01 0.85438E+00
ARIEXC: peak, lower, upper, distance 3 0.19000E+01 0.43000E+01 0.82746E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.39000E+01 0.84895E+00
ARIEXC: peak, lower, upper, distance 5 0.20000E+01 0.60000E+01 0.79979E+00
ARIEXC: peak, lower, upper, distance 6 0.19000E+01 0.60000E+01 0.75350E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.51000E+01 0.86328E+00
ARIEXC: peak, lower, upper, distance 8 0.20000E+01 0.48000E+01 0.78890E+00
ARIEXC: peak, lower, upper, distance 9 0.20000E+01 0.58000E+01 0.83929E+00
ARIEXC: peak, lower, upper, distance 10 0.20000E+01 0.60000E+01 0.78568E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.58000E+01 0.76769E+00
ARIEXC: peak, lower, upper, distance 12 0.19000E+01 0.41000E+01 0.84454E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.48000E+01 0.79838E+00
ARIEXC: peak, lower, upper, distance 14 0.20000E+01 0.56000E+01 0.89100E+00
ARIEXC: peak, lower, upper, distance 16 0.18000E+01 0.38000E+01 0.85434E+00
ARIEXC: peak, lower, upper, distance 17 0.18000E+01 0.40000E+01 0.84128E+00
ARIEXC: peak, lower, upper, distance 18 0.17000E+01 0.60000E+01 0.74157E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.47000E+01 0.84127E+00
ARIEXC: peak, lower, upper, distance 22 0.19000E+01 0.60000E+01 0.77529E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.48000E+01 0.80662E+00
ARIEXC: peak, lower, upper, distance 26 0.17000E+01 0.60000E+01 0.76131E+00
ARIEXC: peak, lower, upper, distance 27 0.17000E+01 0.33000E+01 0.86095E+00
ARIEXC: peak, lower, upper, distance 29 0.20000E+01 0.58000E+01 0.73880E+00
ARIEXC: peak, lower, upper, distance 30 0.17000E+01 0.33000E+01 0.86182E+00
ARIEXC: peak, lower, upper, distance 31 0.17000E+01 0.33000E+01 0.86176E+00
ARIEXC: peak, lower, upper, distance 33 0.17000E+01 0.31000E+01 0.86065E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.60000E+01 0.79940E+00
ARIEXC: peak, lower, upper, distance 40 0.20000E+01 0.60000E+01 0.79014E+00
ARIEXC: peak, lower, upper, distance 41 0.16000E+01 0.28000E+01 0.85474E+00
ARIEXC: peak, lower, upper, distance 42 0.20000E+01 0.56000E+01 0.85931E+00
ARIEXC: peak, lower, upper, distance 43 0.18000E+01 0.60000E+01 0.79250E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.60000E+01 0.77729E+00
ARIEXC: peak, lower, upper, distance 45 0.19000E+01 0.60000E+01 0.77818E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.39000E+01 0.79425E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.39000E+01 0.83843E+00
ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.60000E+01 0.80722E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.76993E+00
ARIEXC: peak, lower, upper, distance 50 0.20000E+01 0.60000E+01 0.80062E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.60000E+01 0.77138E+00
ARIEXC: peak, lower, upper, distance 54 0.20000E+01 0.56000E+01 0.74972E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.84844E+00
ARIEXC: peak, lower, upper, distance 57 0.16000E+01 0.26000E+01 0.84471E+00
ARIEXC: peak, lower, upper, distance 59 0.13000E+01 0.60000E+01 0.78789E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.46000E+01 0.81080E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.60000E+01 0.76043E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.77634E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.60000E+01 0.83982E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.58000E+01 0.75800E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.58000E+01 0.79539E+00
ARIEXC: peak, lower, upper, distance 78 0.19000E+01 0.39000E+01 0.84919E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.60000E+01 0.76593E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.76501E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.60000E+01 0.75501E+00
COUNTV: 557 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_4.float opened.
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 5 and name HA1 ) OR ( segid " " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HD1 ) OR ( segid " " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HB1 ) OR ( segid " " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 12 and name HG1 ) OR ( segid " " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HG1 ) OR ( segid " " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HG1 ) OR ( segid " " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 16 and name HB1 ) OR ( segid " " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HG1 ) OR ( segid " " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HD1 ) OR ( segid " " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH11) OR ( segid " " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH21) OR ( segid " " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 23 and name HG11) OR ( segid " " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 24 and name HB1 ) OR ( segid " " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HE1 ) OR ( segid " " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HB1 ) OR ( segid " " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HB1 ) OR ( segid " " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HG1 ) OR ( segid " " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 39 and name HB1 ) OR ( segid " " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 3.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww2_7.pdb" (string)
CNSsolve> display $file
PREVIT:ww2_7.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_7.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_7.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 224.612, 1.60621, 17.6919, 2.76893, 171.86, 25.3193, 0, 2.99094, 2.37515, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.633439E-03,0.328258,0.236511,41.7158,1.081952E-02,0.806078,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:15-Jun-2010 19:54:37 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 8.096 -15.934 -4.572 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 7.725 -17.615 -4.218 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww2_7.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_7.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HB1 ) OR ( segid " " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 12 and name HB1 ) OR ( segid " " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HG1 ) OR ( segid " " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HG1 ) OR ( segid " " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 16 and name HB1 ) OR ( segid " " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HB1 ) OR ( segid " " and resid 17 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH11) OR ( segid " " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH21) OR ( segid " " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH21) OR ( segid " " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 20 and name HB1 ) OR ( segid " " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 23 and name HG11) OR ( segid " " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 24 and name HB1 ) OR ( segid " " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HE1 ) OR ( segid " " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HE1 ) OR ( segid " " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HB1 ) OR ( segid " " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HB1 ) OR ( segid " " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 251
AMBVAC: read in 630 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.41000E+01 0.87973E+00
ARIEXC: peak, lower, upper, distance 5 0.18000E+01 0.34000E+01 0.88115E+00
ARIEXC: peak, lower, upper, distance 6 0.18000E+01 0.34000E+01 0.88115E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.47000E+01 0.84833E+00
ARIEXC: peak, lower, upper, distance 8 0.16000E+01 0.28000E+01 0.88222E+00
ARIEXC: peak, lower, upper, distance 9 0.17000E+01 0.31000E+01 0.85687E+00
ARIEXC: peak, lower, upper, distance 10 0.18000E+01 0.40000E+01 0.87329E+00
ARIEXC: peak, lower, upper, distance 12 0.18000E+01 0.38000E+01 0.81948E+00
ARIEXC: peak, lower, upper, distance 15 0.18000E+01 0.38000E+01 0.83489E+00
ARIEXC: peak, lower, upper, distance 16 0.20000E+01 0.60000E+01 0.83735E+00
ARIEXC: peak, lower, upper, distance 17 0.20000E+01 0.56000E+01 0.81083E+00
ARIEXC: peak, lower, upper, distance 19 0.10000E+01 0.60000E+01 0.74714E+00
ARIEXC: peak, lower, upper, distance 20 0.20000E+01 0.58000E+01 0.77493E+00
ARIEXC: peak, lower, upper, distance 21 0.17000E+01 0.60000E+01 0.74146E+00
ARIEXC: peak, lower, upper, distance 22 0.15000E+01 0.60000E+01 0.76241E+00
ARIEXC: peak, lower, upper, distance 23 0.20000E+01 0.60000E+01 0.78295E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.60000E+01 0.80411E+00
ARIEXC: peak, lower, upper, distance 26 0.19000E+01 0.43000E+01 0.85245E+00
ARIEXC: peak, lower, upper, distance 27 0.19000E+01 0.51000E+01 0.79766E+00
ARIEXC: peak, lower, upper, distance 28 0.17000E+01 0.33000E+01 0.84131E+00
ARIEXC: peak, lower, upper, distance 29 0.19000E+01 0.53000E+01 0.79153E+00
ARIEXC: peak, lower, upper, distance 30 0.19000E+01 0.45000E+01 0.84656E+00
ARIEXC: peak, lower, upper, distance 31 0.19000E+01 0.60000E+01 0.79899E+00
ARIEXC: peak, lower, upper, distance 32 0.18000E+01 0.34000E+01 0.85773E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.50000E+01 0.86135E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.60000E+01 0.77668E+00
ARIEXC: peak, lower, upper, distance 35 0.14000E+01 0.22000E+01 0.91005E+00
ARIEXC: peak, lower, upper, distance 37 0.18000E+01 0.60000E+01 0.74901E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.54000E+01 0.83065E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.81275E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.60000E+01 0.75780E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.60000E+01 0.76082E+00
ARIEXC: peak, lower, upper, distance 44 0.17000E+01 0.31000E+01 0.84177E+00
ARIEXC: peak, lower, upper, distance 45 0.18000E+01 0.34000E+01 0.88507E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.49000E+01 0.86842E+00
ARIEXC: peak, lower, upper, distance 48 0.20000E+01 0.60000E+01 0.83155E+00
ARIEXC: peak, lower, upper, distance 50 0.18000E+01 0.60000E+01 0.83742E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.86844E+00
ARIEXC: peak, lower, upper, distance 52 0.20000E+01 0.52000E+01 0.83030E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.48000E+01 0.81286E+00
ARIEXC: peak, lower, upper, distance 54 0.18000E+01 0.60000E+01 0.74097E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.60000E+01 0.80914E+00
ARIEXC: peak, lower, upper, distance 60 0.20000E+01 0.56000E+01 0.87114E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.60000E+01 0.83805E+00
ARIEXC: peak, lower, upper, distance 62 0.18000E+01 0.38000E+01 0.85968E+00
ARIEXC: peak, lower, upper, distance 63 0.18000E+01 0.36000E+01 0.83161E+00
ARIEXC: peak, lower, upper, distance 64 0.19000E+01 0.60000E+01 0.77049E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.58000E+01 0.84482E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.80719E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.60000E+01 0.81157E+00
ARIEXC: peak, lower, upper, distance 68 0.19000E+01 0.53000E+01 0.82238E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.58000E+01 0.78349E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.50000E+01 0.86126E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.75083E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.52000E+01 0.75248E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.49000E+01 0.83104E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.41000E+01 0.79176E+00
ARIEXC: peak, lower, upper, distance 77 0.19000E+01 0.43000E+01 0.83895E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.58000E+01 0.82566E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.60000E+01 0.74117E+00
ARIEXC: peak, lower, upper, distance 83 0.17000E+01 0.31000E+01 0.89203E+00
ARIEXC: peak, lower, upper, distance 84 0.19000E+01 0.60000E+01 0.79009E+00
ARIEXC: peak, lower, upper, distance 86 0.17000E+01 0.60000E+01 0.76637E+00
ARIEXC: peak, lower, upper, distance 88 0.17000E+01 0.31000E+01 0.87992E+00
ARIEXC: peak, lower, upper, distance 89 0.20000E+01 0.56000E+01 0.83556E+00
ARIEXC: peak, lower, upper, distance 90 0.19000E+01 0.41000E+01 0.82283E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.77899E+00
ARIEXC: peak, lower, upper, distance 92 0.16000E+01 0.30000E+01 0.83210E+00
ARIEXC: peak, lower, upper, distance 93 0.18000E+01 0.60000E+01 0.75012E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.86966E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.84377E+00
ARIEXC: peak, lower, upper, distance 103 0.14000E+01 0.22000E+01 0.91017E+00
ARIEXC: peak, lower, upper, distance 105 0.19000E+01 0.60000E+01 0.84323E+00
ARIEXC: peak, lower, upper, distance 106 0.20000E+01 0.60000E+01 0.80788E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.54000E+01 0.85920E+00
ARIEXC: peak, lower, upper, distance 108 0.19000E+01 0.43000E+01 0.79265E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.84416E+00
ARIEXC: peak, lower, upper, distance 110 0.19000E+01 0.43000E+01 0.79829E+00
ARIEXC: peak, lower, upper, distance 111 0.14000E+01 0.22000E+01 0.91015E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.46000E+01 0.83743E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.40000E+01 0.80983E+00
ARIEXC: peak, lower, upper, distance 117 0.18000E+01 0.60000E+01 0.78629E+00
ARIEXC: peak, lower, upper, distance 118 0.19000E+01 0.41000E+01 0.85869E+00
ARIEXC: peak, lower, upper, distance 119 0.18000E+01 0.38000E+01 0.83216E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.35000E+01 0.86701E+00
ARIEXC: peak, lower, upper, distance 123 0.19000E+01 0.45000E+01 0.84494E+00
ARIEXC: peak, lower, upper, distance 128 0.20000E+01 0.60000E+01 0.74191E+00
ARIEXC: peak, lower, upper, distance 129 0.19000E+01 0.47000E+01 0.78446E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.56000E+01 0.86135E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.52000E+01 0.86028E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.41000E+01 0.83131E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.58000E+01 0.75761E+00
ARIEXC: peak, lower, upper, distance 134 0.19000E+01 0.55000E+01 0.82357E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.60000E+01 0.77343E+00
ARIEXC: peak, lower, upper, distance 138 0.15000E+01 0.60000E+01 0.74572E+00
ARIEXC: peak, lower, upper, distance 140 0.19000E+01 0.45000E+01 0.82923E+00
ARIEXC: peak, lower, upper, distance 142 0.20000E+01 0.60000E+01 0.86432E+00
ARIEXC: peak, lower, upper, distance 147 0.20000E+01 0.52000E+01 0.77532E+00
ARIEXC: peak, lower, upper, distance 149 0.14000E+01 0.60000E+01 0.82944E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.60000E+01 0.86086E+00
ARIEXC: peak, lower, upper, distance 153 0.17000E+01 0.60000E+01 0.78338E+00
ARIEXC: peak, lower, upper, distance 157 0.19000E+01 0.60000E+01 0.75216E+00
ARIEXC: peak, lower, upper, distance 159 0.14000E+01 0.60000E+01 0.75079E+00
ARIEXC: peak, lower, upper, distance 160 0.20000E+01 0.58000E+01 0.86557E+00
ARIEXC: peak, lower, upper, distance 162 0.19000E+01 0.39000E+01 0.83230E+00
ARIEXC: peak, lower, upper, distance 163 0.20000E+01 0.48000E+01 0.83626E+00
ARIEXC: peak, lower, upper, distance 164 0.15000E+01 0.25000E+01 0.87239E+00
ARIEXC: peak, lower, upper, distance 165 0.18000E+01 0.38000E+01 0.84567E+00
ARIEXC: peak, lower, upper, distance 166 0.18000E+01 0.34000E+01 0.83238E+00
ARIEXC: peak, lower, upper, distance 167 0.17000E+01 0.33000E+01 0.85344E+00
ARIEXC: peak, lower, upper, distance 168 0.20000E+01 0.50000E+01 0.82245E+00
ARIEXC: peak, lower, upper, distance 170 0.17000E+01 0.35000E+01 0.86830E+00
ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.56000E+01 0.80828E+00
ARIEXC: peak, lower, upper, distance 172 0.16000E+01 0.60000E+01 0.78379E+00
ARIEXC: peak, lower, upper, distance 176 0.20000E+01 0.56000E+01 0.80878E+00
ARIEXC: peak, lower, upper, distance 177 0.16000E+01 0.30000E+01 0.88950E+00
ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.80644E+00
ARIEXC: peak, lower, upper, distance 182 0.13000E+01 0.22000E+01 0.91073E+00
ARIEXC: peak, lower, upper, distance 185 0.19000E+01 0.39000E+01 0.84189E+00
ARIEXC: peak, lower, upper, distance 186 0.19000E+01 0.41000E+01 0.79886E+00
ARIEXC: peak, lower, upper, distance 187 0.19000E+01 0.47000E+01 0.83858E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.41000E+01 0.79433E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.78782E+00
ARIEXC: peak, lower, upper, distance 190 0.19000E+01 0.60000E+01 0.74362E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.49000E+01 0.80397E+00
ARIEXC: peak, lower, upper, distance 192 0.16000E+01 0.28000E+01 0.85338E+00
ARIEXC: peak, lower, upper, distance 193 0.14000E+01 0.24000E+01 0.85534E+00
ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.85542E+00
ARIEXC: peak, lower, upper, distance 195 0.20000E+01 0.60000E+01 0.77518E+00
ARIEXC: peak, lower, upper, distance 197 0.19000E+01 0.45000E+01 0.87079E+00
ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.58000E+01 0.85988E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.48000E+01 0.80325E+00
ARIEXC: peak, lower, upper, distance 204 0.19000E+01 0.55000E+01 0.85263E+00
ARIEXC: peak, lower, upper, distance 208 0.20000E+01 0.60000E+01 0.85254E+00
ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.60000E+01 0.83925E+00
ARIEXC: peak, lower, upper, distance 212 0.11000E+01 0.60000E+01 0.81225E+00
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ARIEXC: peak, lower, upper, distance 226 0.17000E+01 0.33000E+01 0.86913E+00
ARIEXC: peak, lower, upper, distance 227 0.19000E+01 0.60000E+01 0.87761E+00
ARIEXC: peak, lower, upper, distance 228 0.20000E+01 0.52000E+01 0.83684E+00
ARIEXC: peak, lower, upper, distance 229 0.17000E+01 0.60000E+01 0.82788E+00
ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.60000E+01 0.80500E+00
ARIEXC: peak, lower, upper, distance 231 0.20000E+01 0.60000E+01 0.78612E+00
ARIEXC: peak, lower, upper, distance 232 0.17000E+01 0.35000E+01 0.86205E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.60000E+01 0.79011E+00
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ARIEXC: peak, lower, upper, distance 238 0.15000E+01 0.60000E+01 0.74254E+00
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ARIEXC: peak, lower, upper, distance 272 0.20000E+01 0.58000E+01 0.81463E+00
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ARIEXC: peak, lower, upper, distance 40 0.18000E+01 0.60000E+01 0.85116E+00
ARIEXC: peak, lower, upper, distance 41 0.20000E+01 0.48000E+01 0.77713E+00
ARIEXC: peak, lower, upper, distance 42 0.18000E+01 0.36000E+01 0.84494E+00
ARIEXC: peak, lower, upper, distance 43 0.20000E+01 0.54000E+01 0.83576E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.52000E+01 0.78753E+00
ARIEXC: peak, lower, upper, distance 46 0.20000E+01 0.60000E+01 0.86802E+00
ARIEXC: peak, lower, upper, distance 47 0.20000E+01 0.60000E+01 0.83790E+00
ARIEXC: peak, lower, upper, distance 48 0.19000E+01 0.39000E+01 0.83494E+00
ARIEXC: peak, lower, upper, distance 49 0.19000E+01 0.39000E+01 0.84693E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.83556E+00
ARIEXC: peak, lower, upper, distance 52 0.18000E+01 0.40000E+01 0.84833E+00
ARIEXC: peak, lower, upper, distance 53 0.19000E+01 0.47000E+01 0.83895E+00
ARIEXC: peak, lower, upper, distance 54 0.17000E+01 0.31000E+01 0.89203E+00
ARIEXC: peak, lower, upper, distance 55 0.19000E+01 0.47000E+01 0.86380E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.83593E+00
ARIEXC: peak, lower, upper, distance 59 0.19000E+01 0.47000E+01 0.81286E+00
ARIEXC: peak, lower, upper, distance 60 0.17000E+01 0.60000E+01 0.79922E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.48000E+01 0.83030E+00
ARIEXC: peak, lower, upper, distance 62 0.16000E+01 0.28000E+01 0.84131E+00
ARIEXC: peak, lower, upper, distance 63 0.20000E+01 0.48000E+01 0.79766E+00
ARIEXC: peak, lower, upper, distance 64 0.17000E+01 0.33000E+01 0.83901E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.60000E+01 0.84483E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.47000E+01 0.83146E+00
ARIEXC: peak, lower, upper, distance 67 0.18000E+01 0.36000E+01 0.84692E+00
ARIEXC: peak, lower, upper, distance 68 0.18000E+01 0.38000E+01 0.80772E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.31000E+01 0.82705E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.84725E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.89260E+00
ARIEXC: peak, lower, upper, distance 72 0.16000E+01 0.30000E+01 0.87243E+00
ARIEXC: peak, lower, upper, distance 73 0.15000E+01 0.25000E+01 0.88115E+00
ARIEXC: peak, lower, upper, distance 74 0.19000E+01 0.45000E+01 0.83608E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.60000E+01 0.78349E+00
ARIEXC: peak, lower, upper, distance 76 0.18000E+01 0.38000E+01 0.83721E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.60000E+01 0.83805E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.88115E+00
ARIEXC: peak, lower, upper, distance 79 0.19000E+01 0.39000E+01 0.80719E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.56000E+01 0.86126E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.52000E+01 0.78346E+00
ARIEXC: peak, lower, upper, distance 82 0.16000E+01 0.60000E+01 0.76519E+00
ARIEXC: peak, lower, upper, distance 83 0.18000E+01 0.38000E+01 0.83626E+00
ARIEXC: peak, lower, upper, distance 84 0.17000E+01 0.31000E+01 0.87329E+00
ARIEXC: peak, lower, upper, distance 85 0.16000E+01 0.26000E+01 0.86830E+00
ARIEXC: peak, lower, upper, distance 86 0.19000E+01 0.49000E+01 0.80828E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.60000E+01 0.83925E+00
ARIEXC: peak, lower, upper, distance 88 0.20000E+01 0.60000E+01 0.77518E+00
ARIEXC: peak, lower, upper, distance 89 0.19000E+01 0.45000E+01 0.86842E+00
ARIEXC: peak, lower, upper, distance 90 0.20000E+01 0.58000E+01 0.82923E+00
ARIEXC: peak, lower, upper, distance 91 0.17000E+01 0.31000E+01 0.87130E+00
ARIEXC: peak, lower, upper, distance 92 0.18000E+01 0.40000E+01 0.81169E+00
ARIEXC: peak, lower, upper, distance 93 0.19000E+01 0.60000E+01 0.85254E+00
ARIEXC: peak, lower, upper, distance 94 0.20000E+01 0.60000E+01 0.75137E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.74153E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.77969E+00
ARIEXC: peak, lower, upper, distance 97 0.20000E+01 0.52000E+01 0.84317E+00
ARIEXC: peak, lower, upper, distance 98 0.16000E+01 0.26000E+01 0.88222E+00
ARIEXC: peak, lower, upper, distance 99 0.20000E+01 0.46000E+01 0.83525E+00
ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.45000E+01 0.78459E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.60000E+01 0.80500E+00
ARIEXC: peak, lower, upper, distance 102 0.20000E+01 0.60000E+01 0.78550E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.60000E+01 0.85587E+00
ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.60000E+01 0.78384E+00
ARIEXC: peak, lower, upper, distance 105 0.16000E+01 0.28000E+01 0.86913E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.85939E+00
ARIEXC: peak, lower, upper, distance 108 0.19000E+01 0.45000E+01 0.80648E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.52000E+01 0.85496E+00
ARIEXC: peak, lower, upper, distance 111 0.19000E+01 0.43000E+01 0.84333E+00
ARIEXC: peak, lower, upper, distance 112 0.20000E+01 0.60000E+01 0.81083E+00
ARIEXC: peak, lower, upper, distance 113 0.18000E+01 0.38000E+01 0.80806E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.43000E+01 0.88915E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.34000E+01 0.86852E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.74059E+00
ARIEXC: peak, lower, upper, distance 119 0.20000E+01 0.52000E+01 0.87992E+00
ARIEXC: peak, lower, upper, distance 121 0.20000E+01 0.60000E+01 0.84676E+00
ARIEXC: peak, lower, upper, distance 122 0.18000E+01 0.38000E+01 0.83628E+00
ARIEXC: peak, lower, upper, distance 123 0.17000E+01 0.31000E+01 0.85665E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.60000E+01 0.82630E+00
ARIEXC: peak, lower, upper, distance 125 0.20000E+01 0.58000E+01 0.77086E+00
ARIEXC: peak, lower, upper, distance 126 0.18000E+01 0.36000E+01 0.77532E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.41000E+01 0.86166E+00
ARIEXC: peak, lower, upper, distance 128 0.18000E+01 0.36000E+01 0.87633E+00
ARIEXC: peak, lower, upper, distance 130 0.16000E+01 0.30000E+01 0.86444E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.43000E+01 0.84323E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.47000E+01 0.80788E+00
ARIEXC: peak, lower, upper, distance 134 0.17000E+01 0.33000E+01 0.87026E+00
ARIEXC: peak, lower, upper, distance 135 0.19000E+01 0.60000E+01 0.79513E+00
ARIEXC: peak, lower, upper, distance 136 0.20000E+01 0.60000E+01 0.84047E+00
ARIEXC: peak, lower, upper, distance 137 0.17000E+01 0.31000E+01 0.86713E+00
ARIEXC: peak, lower, upper, distance 138 0.17000E+01 0.35000E+01 0.83874E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.45000E+01 0.84040E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.34000E+01 0.85430E+00
ARIEXC: peak, lower, upper, distance 3 0.19000E+01 0.43000E+01 0.82907E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.39000E+01 0.84656E+00
ARIEXC: peak, lower, upper, distance 5 0.20000E+01 0.60000E+01 0.79899E+00
ARIEXC: peak, lower, upper, distance 6 0.19000E+01 0.60000E+01 0.74400E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.51000E+01 0.86219E+00
ARIEXC: peak, lower, upper, distance 8 0.20000E+01 0.48000E+01 0.78766E+00
ARIEXC: peak, lower, upper, distance 9 0.20000E+01 0.58000E+01 0.81155E+00
ARIEXC: peak, lower, upper, distance 10 0.20000E+01 0.60000E+01 0.77188E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.58000E+01 0.75512E+00
ARIEXC: peak, lower, upper, distance 12 0.19000E+01 0.41000E+01 0.79829E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.48000E+01 0.84416E+00
ARIEXC: peak, lower, upper, distance 14 0.20000E+01 0.56000E+01 0.89209E+00
ARIEXC: peak, lower, upper, distance 16 0.18000E+01 0.38000E+01 0.85439E+00
ARIEXC: peak, lower, upper, distance 17 0.18000E+01 0.40000E+01 0.84119E+00
ARIEXC: peak, lower, upper, distance 18 0.17000E+01 0.60000E+01 0.74196E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.47000E+01 0.84150E+00
ARIEXC: peak, lower, upper, distance 22 0.19000E+01 0.60000E+01 0.77252E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.48000E+01 0.82060E+00
ARIEXC: peak, lower, upper, distance 26 0.17000E+01 0.60000E+01 0.75434E+00
ARIEXC: peak, lower, upper, distance 27 0.17000E+01 0.33000E+01 0.86094E+00
ARIEXC: peak, lower, upper, distance 29 0.20000E+01 0.58000E+01 0.73843E+00
ARIEXC: peak, lower, upper, distance 30 0.17000E+01 0.33000E+01 0.86174E+00
ARIEXC: peak, lower, upper, distance 31 0.17000E+01 0.33000E+01 0.86181E+00
ARIEXC: peak, lower, upper, distance 33 0.17000E+01 0.31000E+01 0.86068E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.60000E+01 0.80401E+00
ARIEXC: peak, lower, upper, distance 40 0.20000E+01 0.60000E+01 0.79153E+00
ARIEXC: peak, lower, upper, distance 41 0.16000E+01 0.28000E+01 0.85773E+00
ARIEXC: peak, lower, upper, distance 42 0.20000E+01 0.56000E+01 0.79265E+00
ARIEXC: peak, lower, upper, distance 43 0.18000E+01 0.60000E+01 0.85920E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.60000E+01 0.79531E+00
ARIEXC: peak, lower, upper, distance 45 0.19000E+01 0.60000E+01 0.82944E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.39000E+01 0.80929E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.39000E+01 0.84048E+00
ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.60000E+01 0.78064E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.75276E+00
ARIEXC: peak, lower, upper, distance 50 0.20000E+01 0.60000E+01 0.82397E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.60000E+01 0.78338E+00
ARIEXC: peak, lower, upper, distance 54 0.20000E+01 0.56000E+01 0.81360E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.86272E+00
ARIEXC: peak, lower, upper, distance 57 0.16000E+01 0.26000E+01 0.84468E+00
ARIEXC: peak, lower, upper, distance 59 0.13000E+01 0.60000E+01 0.78738E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.46000E+01 0.75473E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.60000E+01 0.76151E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.79086E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.60000E+01 0.82283E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.58000E+01 0.79873E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.58000E+01 0.76222E+00
ARIEXC: peak, lower, upper, distance 78 0.19000E+01 0.39000E+01 0.76570E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.60000E+01 0.76535E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.77815E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.60000E+01 0.75848E+00
COUNTV: 557 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_7.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HB1 ) OR ( segid " " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 12 and name HB1 ) OR ( segid " " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HG1 ) OR ( segid " " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HG1 ) OR ( segid " " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 16 and name HB1 ) OR ( segid " " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HB1 ) OR ( segid " " and resid 17 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH11) OR ( segid " " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH21) OR ( segid " " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH21) OR ( segid " " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 20 and name HB1 ) OR ( segid " " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 23 and name HG11) OR ( segid " " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 24 and name HB1 ) OR ( segid " " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HE1 ) OR ( segid " " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HE1 ) OR ( segid " " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HB1 ) OR ( segid " " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HB1 ) OR ( segid " " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 4.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww2_15.pdb" (string)
CNSsolve> display $file
PREVIT:ww2_15.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_15.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_15.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 470.115, 3.67157, 60.0035, 25.6299, 184.181, 47.2182, 0, 55.5306, 93.8796, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 2.469606E-03,0.604528,0.719565,41.9215,8.90368E-02,5.06778,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 1, 6, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:15-Jun-2010 19:59:39 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 5.988 11.409 3.175 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 7.555 12.203 3.214 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww2_15.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_15.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HG1 ) OR ( segid " " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 16 and name HB1 ) OR ( segid " " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HB1 ) OR ( segid " " and resid 17 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HD1 ) OR ( segid " " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 20 and name HB1 ) OR ( segid " " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HD1 ) OR ( segid " " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HB1 ) OR ( segid " " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HB1 ) OR ( segid " " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 251
AMBVAC: read in 630 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.41000E+01 0.87620E+00
ARIEXC: peak, lower, upper, distance 5 0.18000E+01 0.34000E+01 0.88002E+00
ARIEXC: peak, lower, upper, distance 6 0.18000E+01 0.34000E+01 0.87962E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.47000E+01 0.85907E+00
ARIEXC: peak, lower, upper, distance 8 0.16000E+01 0.28000E+01 0.87952E+00
ARIEXC: peak, lower, upper, distance 9 0.17000E+01 0.31000E+01 0.86731E+00
ARIEXC: peak, lower, upper, distance 10 0.18000E+01 0.40000E+01 0.87263E+00
ARIEXC: peak, lower, upper, distance 12 0.18000E+01 0.38000E+01 0.80820E+00
ARIEXC: peak, lower, upper, distance 15 0.18000E+01 0.38000E+01 0.83606E+00
ARIEXC: peak, lower, upper, distance 16 0.20000E+01 0.60000E+01 0.83594E+00
ARIEXC: peak, lower, upper, distance 17 0.20000E+01 0.56000E+01 0.81127E+00
ARIEXC: peak, lower, upper, distance 19 0.10000E+01 0.60000E+01 0.77624E+00
ARIEXC: peak, lower, upper, distance 20 0.20000E+01 0.58000E+01 0.78270E+00
ARIEXC: peak, lower, upper, distance 21 0.17000E+01 0.60000E+01 0.74644E+00
ARIEXC: peak, lower, upper, distance 22 0.15000E+01 0.60000E+01 0.77764E+00
ARIEXC: peak, lower, upper, distance 23 0.20000E+01 0.60000E+01 0.78890E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.60000E+01 0.79488E+00
ARIEXC: peak, lower, upper, distance 26 0.19000E+01 0.43000E+01 0.84317E+00
ARIEXC: peak, lower, upper, distance 27 0.19000E+01 0.51000E+01 0.80821E+00
ARIEXC: peak, lower, upper, distance 28 0.17000E+01 0.33000E+01 0.86408E+00
ARIEXC: peak, lower, upper, distance 29 0.19000E+01 0.53000E+01 0.79327E+00
ARIEXC: peak, lower, upper, distance 30 0.19000E+01 0.45000E+01 0.84387E+00
ARIEXC: peak, lower, upper, distance 31 0.19000E+01 0.60000E+01 0.79824E+00
ARIEXC: peak, lower, upper, distance 32 0.18000E+01 0.34000E+01 0.86076E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.50000E+01 0.85645E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.60000E+01 0.78492E+00
ARIEXC: peak, lower, upper, distance 35 0.14000E+01 0.22000E+01 0.90993E+00
ARIEXC: peak, lower, upper, distance 37 0.18000E+01 0.60000E+01 0.75784E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.54000E+01 0.85055E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.81815E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.60000E+01 0.75888E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.60000E+01 0.76032E+00
ARIEXC: peak, lower, upper, distance 44 0.17000E+01 0.31000E+01 0.84478E+00
ARIEXC: peak, lower, upper, distance 45 0.18000E+01 0.34000E+01 0.89349E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.49000E+01 0.87014E+00
ARIEXC: peak, lower, upper, distance 48 0.20000E+01 0.60000E+01 0.83172E+00
ARIEXC: peak, lower, upper, distance 50 0.18000E+01 0.60000E+01 0.87136E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.84020E+00
ARIEXC: peak, lower, upper, distance 52 0.20000E+01 0.52000E+01 0.82269E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.48000E+01 0.81605E+00
ARIEXC: peak, lower, upper, distance 54 0.18000E+01 0.60000E+01 0.69483E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.60000E+01 0.79025E+00
ARIEXC: peak, lower, upper, distance 60 0.20000E+01 0.56000E+01 0.79439E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.60000E+01 0.83556E+00
ARIEXC: peak, lower, upper, distance 62 0.18000E+01 0.38000E+01 0.86130E+00
ARIEXC: peak, lower, upper, distance 63 0.18000E+01 0.36000E+01 0.86005E+00
ARIEXC: peak, lower, upper, distance 64 0.19000E+01 0.60000E+01 0.76251E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.58000E+01 0.82805E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.83657E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.60000E+01 0.78103E+00
ARIEXC: peak, lower, upper, distance 68 0.19000E+01 0.53000E+01 0.82098E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.58000E+01 0.80447E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.50000E+01 0.80441E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.79332E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.52000E+01 0.74785E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.49000E+01 0.85774E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.41000E+01 0.82272E+00
ARIEXC: peak, lower, upper, distance 77 0.19000E+01 0.43000E+01 0.83404E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.58000E+01 0.80798E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.60000E+01 0.74146E+00
ARIEXC: peak, lower, upper, distance 83 0.17000E+01 0.31000E+01 0.87358E+00
ARIEXC: peak, lower, upper, distance 84 0.19000E+01 0.60000E+01 0.78817E+00
ARIEXC: peak, lower, upper, distance 86 0.17000E+01 0.60000E+01 0.74862E+00
ARIEXC: peak, lower, upper, distance 88 0.17000E+01 0.31000E+01 0.88161E+00
ARIEXC: peak, lower, upper, distance 89 0.20000E+01 0.56000E+01 0.83564E+00
ARIEXC: peak, lower, upper, distance 90 0.19000E+01 0.41000E+01 0.83417E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.77966E+00
ARIEXC: peak, lower, upper, distance 92 0.16000E+01 0.30000E+01 0.83284E+00
ARIEXC: peak, lower, upper, distance 93 0.18000E+01 0.60000E+01 0.75277E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.84733E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.86398E+00
ARIEXC: peak, lower, upper, distance 103 0.14000E+01 0.22000E+01 0.91040E+00
ARIEXC: peak, lower, upper, distance 105 0.19000E+01 0.60000E+01 0.80481E+00
ARIEXC: peak, lower, upper, distance 106 0.20000E+01 0.60000E+01 0.84798E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.54000E+01 0.85926E+00
ARIEXC: peak, lower, upper, distance 108 0.19000E+01 0.43000E+01 0.79250E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.84831E+00
ARIEXC: peak, lower, upper, distance 110 0.19000E+01 0.43000E+01 0.79989E+00
ARIEXC: peak, lower, upper, distance 111 0.14000E+01 0.22000E+01 0.91042E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.46000E+01 0.84197E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.40000E+01 0.78345E+00
ARIEXC: peak, lower, upper, distance 117 0.18000E+01 0.60000E+01 0.82204E+00
ARIEXC: peak, lower, upper, distance 118 0.19000E+01 0.41000E+01 0.88182E+00
ARIEXC: peak, lower, upper, distance 119 0.18000E+01 0.38000E+01 0.85703E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.35000E+01 0.83246E+00
ARIEXC: peak, lower, upper, distance 123 0.19000E+01 0.45000E+01 0.84396E+00
ARIEXC: peak, lower, upper, distance 128 0.20000E+01 0.60000E+01 0.75558E+00
ARIEXC: peak, lower, upper, distance 129 0.19000E+01 0.47000E+01 0.76733E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.56000E+01 0.73430E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.52000E+01 0.83182E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.41000E+01 0.86095E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.58000E+01 0.76713E+00
ARIEXC: peak, lower, upper, distance 134 0.19000E+01 0.55000E+01 0.83152E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.60000E+01 0.75933E+00
ARIEXC: peak, lower, upper, distance 138 0.15000E+01 0.60000E+01 0.74735E+00
ARIEXC: peak, lower, upper, distance 140 0.19000E+01 0.45000E+01 0.84263E+00
ARIEXC: peak, lower, upper, distance 142 0.20000E+01 0.60000E+01 0.85227E+00
ARIEXC: peak, lower, upper, distance 147 0.20000E+01 0.52000E+01 0.81998E+00
ARIEXC: peak, lower, upper, distance 149 0.14000E+01 0.60000E+01 0.74296E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.60000E+01 0.77326E+00
ARIEXC: peak, lower, upper, distance 153 0.17000E+01 0.60000E+01 0.72249E+00
ARIEXC: peak, lower, upper, distance 157 0.19000E+01 0.60000E+01 0.74259E+00
ARIEXC: peak, lower, upper, distance 159 0.14000E+01 0.60000E+01 0.71582E+00
ARIEXC: peak, lower, upper, distance 160 0.20000E+01 0.58000E+01 0.72242E+00
ARIEXC: peak, lower, upper, distance 162 0.19000E+01 0.39000E+01 0.83249E+00
ARIEXC: peak, lower, upper, distance 163 0.20000E+01 0.48000E+01 0.83515E+00
ARIEXC: peak, lower, upper, distance 164 0.15000E+01 0.25000E+01 0.86315E+00
ARIEXC: peak, lower, upper, distance 165 0.18000E+01 0.38000E+01 0.84196E+00
ARIEXC: peak, lower, upper, distance 166 0.18000E+01 0.34000E+01 0.83250E+00
ARIEXC: peak, lower, upper, distance 167 0.17000E+01 0.33000E+01 0.85241E+00
ARIEXC: peak, lower, upper, distance 168 0.20000E+01 0.50000E+01 0.82400E+00
ARIEXC: peak, lower, upper, distance 170 0.17000E+01 0.35000E+01 0.86478E+00
ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.56000E+01 0.80752E+00
ARIEXC: peak, lower, upper, distance 172 0.16000E+01 0.60000E+01 0.78289E+00
ARIEXC: peak, lower, upper, distance 176 0.20000E+01 0.56000E+01 0.81135E+00
ARIEXC: peak, lower, upper, distance 177 0.16000E+01 0.30000E+01 0.89835E+00
ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.81098E+00
ARIEXC: peak, lower, upper, distance 182 0.13000E+01 0.22000E+01 0.91074E+00
ARIEXC: peak, lower, upper, distance 185 0.19000E+01 0.39000E+01 0.84209E+00
ARIEXC: peak, lower, upper, distance 186 0.19000E+01 0.41000E+01 0.79886E+00
ARIEXC: peak, lower, upper, distance 187 0.19000E+01 0.47000E+01 0.83850E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.41000E+01 0.79761E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.78238E+00
ARIEXC: peak, lower, upper, distance 190 0.19000E+01 0.60000E+01 0.74769E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.49000E+01 0.80393E+00
ARIEXC: peak, lower, upper, distance 192 0.16000E+01 0.28000E+01 0.86603E+00
ARIEXC: peak, lower, upper, distance 193 0.14000E+01 0.24000E+01 0.85535E+00
ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.85547E+00
ARIEXC: peak, lower, upper, distance 195 0.20000E+01 0.60000E+01 0.77033E+00
ARIEXC: peak, lower, upper, distance 197 0.19000E+01 0.45000E+01 0.87113E+00
ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.58000E+01 0.86071E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.48000E+01 0.80644E+00
ARIEXC: peak, lower, upper, distance 204 0.19000E+01 0.55000E+01 0.83664E+00
ARIEXC: peak, lower, upper, distance 208 0.20000E+01 0.60000E+01 0.81718E+00
ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.60000E+01 0.82557E+00
ARIEXC: peak, lower, upper, distance 212 0.11000E+01 0.60000E+01 0.81713E+00
ARIEXC: peak, lower, upper, distance 217 0.19000E+01 0.41000E+01 0.83194E+00
ARIEXC: peak, lower, upper, distance 218 0.20000E+01 0.56000E+01 0.78905E+00
ARIEXC: peak, lower, upper, distance 219 0.17000E+01 0.60000E+01 0.82968E+00
ARIEXC: peak, lower, upper, distance 221 0.20000E+01 0.44000E+01 0.79922E+00
ARIEXC: peak, lower, upper, distance 224 0.20000E+01 0.56000E+01 0.81528E+00
ARIEXC: peak, lower, upper, distance 226 0.17000E+01 0.33000E+01 0.87753E+00
ARIEXC: peak, lower, upper, distance 227 0.19000E+01 0.60000E+01 0.83689E+00
ARIEXC: peak, lower, upper, distance 228 0.20000E+01 0.52000E+01 0.83576E+00
ARIEXC: peak, lower, upper, distance 229 0.17000E+01 0.60000E+01 0.77629E+00
ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.60000E+01 0.80422E+00
ARIEXC: peak, lower, upper, distance 231 0.20000E+01 0.60000E+01 0.78573E+00
ARIEXC: peak, lower, upper, distance 232 0.17000E+01 0.35000E+01 0.86338E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.60000E+01 0.79369E+00
ARIEXC: peak, lower, upper, distance 234 0.11000E+01 0.60000E+01 0.82759E+00
ARIEXC: peak, lower, upper, distance 235 0.18000E+01 0.60000E+01 0.81325E+00
ARIEXC: peak, lower, upper, distance 238 0.15000E+01 0.60000E+01 0.75558E+00
ARIEXC: peak, lower, upper, distance 240 0.17000E+01 0.31000E+01 0.85860E+00
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ARIEXC: peak, lower, upper, distance 245 0.19000E+01 0.60000E+01 0.74271E+00
ARIEXC: peak, lower, upper, distance 246 0.19000E+01 0.60000E+01 0.87789E+00
ARIEXC: peak, lower, upper, distance 247 0.19000E+01 0.45000E+01 0.85417E+00
ARIEXC: peak, lower, upper, distance 248 0.14000E+01 0.22000E+01 0.91005E+00
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ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.75850E+00
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ARIEXC: peak, lower, upper, distance 267 0.20000E+01 0.60000E+01 0.77929E+00
ARIEXC: peak, lower, upper, distance 268 0.20000E+01 0.60000E+01 0.86169E+00
ARIEXC: peak, lower, upper, distance 269 0.20000E+01 0.56000E+01 0.83693E+00
ARIEXC: peak, lower, upper, distance 270 0.19000E+01 0.45000E+01 0.87238E+00
ARIEXC: peak, lower, upper, distance 271 0.17000E+01 0.60000E+01 0.86237E+00
ARIEXC: peak, lower, upper, distance 272 0.20000E+01 0.58000E+01 0.82958E+00
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ARIEXC: peak, lower, upper, distance 277 0.20000E+01 0.60000E+01 0.86837E+00
ARIEXC: peak, lower, upper, distance 286 0.20000E+01 0.60000E+01 0.80314E+00
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ARIEXC: peak, lower, upper, distance 288 0.20000E+01 0.58000E+01 0.82656E+00
ARIEXC: peak, lower, upper, distance 289 0.16000E+01 0.30000E+01 0.85524E+00
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ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.52000E+01 0.84013E+00
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ARIEXC: peak, lower, upper, distance 38 0.18000E+01 0.34000E+01 0.82958E+00
ARIEXC: peak, lower, upper, distance 39 0.19000E+01 0.47000E+01 0.86718E+00
ARIEXC: peak, lower, upper, distance 40 0.18000E+01 0.60000E+01 0.78312E+00
ARIEXC: peak, lower, upper, distance 41 0.20000E+01 0.48000E+01 0.74630E+00
ARIEXC: peak, lower, upper, distance 42 0.18000E+01 0.36000E+01 0.84396E+00
ARIEXC: peak, lower, upper, distance 43 0.20000E+01 0.54000E+01 0.83630E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.52000E+01 0.79183E+00
ARIEXC: peak, lower, upper, distance 46 0.20000E+01 0.60000E+01 0.84837E+00
ARIEXC: peak, lower, upper, distance 47 0.20000E+01 0.60000E+01 0.84286E+00
ARIEXC: peak, lower, upper, distance 48 0.19000E+01 0.39000E+01 0.80202E+00
ARIEXC: peak, lower, upper, distance 49 0.19000E+01 0.39000E+01 0.85717E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.83564E+00
ARIEXC: peak, lower, upper, distance 52 0.18000E+01 0.40000E+01 0.85907E+00
ARIEXC: peak, lower, upper, distance 53 0.19000E+01 0.47000E+01 0.83404E+00
ARIEXC: peak, lower, upper, distance 54 0.17000E+01 0.31000E+01 0.87358E+00
ARIEXC: peak, lower, upper, distance 55 0.19000E+01 0.47000E+01 0.83610E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.84122E+00
ARIEXC: peak, lower, upper, distance 59 0.19000E+01 0.47000E+01 0.81605E+00
ARIEXC: peak, lower, upper, distance 60 0.17000E+01 0.60000E+01 0.79440E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.48000E+01 0.82269E+00
ARIEXC: peak, lower, upper, distance 62 0.16000E+01 0.28000E+01 0.86408E+00
ARIEXC: peak, lower, upper, distance 63 0.20000E+01 0.48000E+01 0.80821E+00
ARIEXC: peak, lower, upper, distance 64 0.17000E+01 0.33000E+01 0.83990E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.60000E+01 0.78881E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.47000E+01 0.82933E+00
ARIEXC: peak, lower, upper, distance 67 0.18000E+01 0.36000E+01 0.80771E+00
ARIEXC: peak, lower, upper, distance 68 0.18000E+01 0.38000E+01 0.85395E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.31000E+01 0.88449E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.84692E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.86815E+00
ARIEXC: peak, lower, upper, distance 72 0.16000E+01 0.30000E+01 0.87095E+00
ARIEXC: peak, lower, upper, distance 73 0.15000E+01 0.25000E+01 0.88002E+00
ARIEXC: peak, lower, upper, distance 74 0.19000E+01 0.45000E+01 0.83608E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.60000E+01 0.80447E+00
ARIEXC: peak, lower, upper, distance 76 0.18000E+01 0.38000E+01 0.82192E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.60000E+01 0.83556E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.87962E+00
ARIEXC: peak, lower, upper, distance 79 0.19000E+01 0.39000E+01 0.83657E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.56000E+01 0.80441E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.52000E+01 0.78289E+00
ARIEXC: peak, lower, upper, distance 82 0.16000E+01 0.60000E+01 0.75756E+00
ARIEXC: peak, lower, upper, distance 83 0.18000E+01 0.38000E+01 0.83515E+00
ARIEXC: peak, lower, upper, distance 84 0.17000E+01 0.31000E+01 0.87263E+00
ARIEXC: peak, lower, upper, distance 85 0.16000E+01 0.26000E+01 0.86478E+00
ARIEXC: peak, lower, upper, distance 86 0.19000E+01 0.49000E+01 0.80752E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.60000E+01 0.82557E+00
ARIEXC: peak, lower, upper, distance 88 0.20000E+01 0.60000E+01 0.77033E+00
ARIEXC: peak, lower, upper, distance 89 0.19000E+01 0.45000E+01 0.87014E+00
ARIEXC: peak, lower, upper, distance 90 0.20000E+01 0.58000E+01 0.84263E+00
ARIEXC: peak, lower, upper, distance 91 0.17000E+01 0.31000E+01 0.87755E+00
ARIEXC: peak, lower, upper, distance 92 0.18000E+01 0.40000E+01 0.79017E+00
ARIEXC: peak, lower, upper, distance 93 0.19000E+01 0.60000E+01 0.81718E+00
ARIEXC: peak, lower, upper, distance 94 0.20000E+01 0.60000E+01 0.76121E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.74305E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.77944E+00
ARIEXC: peak, lower, upper, distance 97 0.20000E+01 0.52000E+01 0.81818E+00
ARIEXC: peak, lower, upper, distance 98 0.16000E+01 0.26000E+01 0.87952E+00
ARIEXC: peak, lower, upper, distance 99 0.20000E+01 0.46000E+01 0.83537E+00
ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.45000E+01 0.78109E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.60000E+01 0.80006E+00
ARIEXC: peak, lower, upper, distance 102 0.20000E+01 0.60000E+01 0.83501E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.60000E+01 0.84713E+00
ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.60000E+01 0.78571E+00
ARIEXC: peak, lower, upper, distance 105 0.16000E+01 0.28000E+01 0.87753E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.85608E+00
ARIEXC: peak, lower, upper, distance 108 0.19000E+01 0.45000E+01 0.85417E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.52000E+01 0.82968E+00
ARIEXC: peak, lower, upper, distance 111 0.19000E+01 0.43000E+01 0.84424E+00
ARIEXC: peak, lower, upper, distance 112 0.20000E+01 0.60000E+01 0.81127E+00
ARIEXC: peak, lower, upper, distance 113 0.18000E+01 0.38000E+01 0.80999E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.43000E+01 0.80487E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.34000E+01 0.87664E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.74764E+00
ARIEXC: peak, lower, upper, distance 119 0.20000E+01 0.52000E+01 0.88161E+00
ARIEXC: peak, lower, upper, distance 121 0.20000E+01 0.60000E+01 0.78401E+00
ARIEXC: peak, lower, upper, distance 122 0.18000E+01 0.38000E+01 0.83632E+00
ARIEXC: peak, lower, upper, distance 123 0.17000E+01 0.31000E+01 0.84945E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.60000E+01 0.80212E+00
ARIEXC: peak, lower, upper, distance 125 0.20000E+01 0.58000E+01 0.75891E+00
ARIEXC: peak, lower, upper, distance 126 0.18000E+01 0.36000E+01 0.81998E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.41000E+01 0.86178E+00
ARIEXC: peak, lower, upper, distance 128 0.18000E+01 0.36000E+01 0.88306E+00
ARIEXC: peak, lower, upper, distance 130 0.16000E+01 0.30000E+01 0.83561E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.43000E+01 0.80481E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.47000E+01 0.84798E+00
ARIEXC: peak, lower, upper, distance 134 0.17000E+01 0.33000E+01 0.86512E+00
ARIEXC: peak, lower, upper, distance 135 0.19000E+01 0.60000E+01 0.79249E+00
ARIEXC: peak, lower, upper, distance 136 0.20000E+01 0.60000E+01 0.83979E+00
ARIEXC: peak, lower, upper, distance 137 0.17000E+01 0.31000E+01 0.86863E+00
ARIEXC: peak, lower, upper, distance 138 0.17000E+01 0.35000E+01 0.83516E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.45000E+01 0.82241E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.34000E+01 0.85428E+00
ARIEXC: peak, lower, upper, distance 3 0.19000E+01 0.43000E+01 0.87583E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.39000E+01 0.84387E+00
ARIEXC: peak, lower, upper, distance 5 0.20000E+01 0.60000E+01 0.79824E+00
ARIEXC: peak, lower, upper, distance 6 0.19000E+01 0.60000E+01 0.74466E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.51000E+01 0.87191E+00
ARIEXC: peak, lower, upper, distance 8 0.20000E+01 0.48000E+01 0.79478E+00
ARIEXC: peak, lower, upper, distance 9 0.20000E+01 0.58000E+01 0.80453E+00
ARIEXC: peak, lower, upper, distance 10 0.20000E+01 0.60000E+01 0.76946E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.58000E+01 0.75527E+00
ARIEXC: peak, lower, upper, distance 12 0.19000E+01 0.41000E+01 0.79989E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.48000E+01 0.84831E+00
ARIEXC: peak, lower, upper, distance 14 0.20000E+01 0.56000E+01 0.77460E+00
ARIEXC: peak, lower, upper, distance 16 0.18000E+01 0.38000E+01 0.85405E+00
ARIEXC: peak, lower, upper, distance 17 0.18000E+01 0.40000E+01 0.84119E+00
ARIEXC: peak, lower, upper, distance 18 0.17000E+01 0.60000E+01 0.77673E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.47000E+01 0.84059E+00
ARIEXC: peak, lower, upper, distance 22 0.19000E+01 0.60000E+01 0.76183E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.48000E+01 0.82596E+00
ARIEXC: peak, lower, upper, distance 26 0.17000E+01 0.60000E+01 0.74021E+00
ARIEXC: peak, lower, upper, distance 27 0.17000E+01 0.33000E+01 0.86086E+00
ARIEXC: peak, lower, upper, distance 29 0.20000E+01 0.58000E+01 0.82344E+00
ARIEXC: peak, lower, upper, distance 30 0.17000E+01 0.33000E+01 0.86168E+00
ARIEXC: peak, lower, upper, distance 31 0.17000E+01 0.33000E+01 0.86166E+00
ARIEXC: peak, lower, upper, distance 33 0.17000E+01 0.31000E+01 0.86064E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.60000E+01 0.80840E+00
ARIEXC: peak, lower, upper, distance 40 0.20000E+01 0.60000E+01 0.79327E+00
ARIEXC: peak, lower, upper, distance 41 0.16000E+01 0.28000E+01 0.86076E+00
ARIEXC: peak, lower, upper, distance 42 0.20000E+01 0.56000E+01 0.79250E+00
ARIEXC: peak, lower, upper, distance 43 0.18000E+01 0.60000E+01 0.85926E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.60000E+01 0.81664E+00
ARIEXC: peak, lower, upper, distance 45 0.19000E+01 0.60000E+01 0.74296E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.39000E+01 0.89906E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.39000E+01 0.83397E+00
ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.60000E+01 0.74105E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.74549E+00
ARIEXC: peak, lower, upper, distance 50 0.20000E+01 0.60000E+01 0.81139E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.60000E+01 0.72249E+00
ARIEXC: peak, lower, upper, distance 54 0.20000E+01 0.56000E+01 0.77638E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.82617E+00
ARIEXC: peak, lower, upper, distance 57 0.16000E+01 0.26000E+01 0.84470E+00
ARIEXC: peak, lower, upper, distance 59 0.13000E+01 0.60000E+01 0.79035E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.46000E+01 0.74972E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.60000E+01 0.76093E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.77703E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.60000E+01 0.83417E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.58000E+01 0.83483E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.58000E+01 0.87789E+00
ARIEXC: peak, lower, upper, distance 78 0.19000E+01 0.39000E+01 0.81148E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.60000E+01 0.76583E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.76776E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.60000E+01 0.75670E+00
COUNTV: 557 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_15.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HG1 ) OR ( segid " " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 16 and name HB1 ) OR ( segid " " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HB1 ) OR ( segid " " and resid 17 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HD1 ) OR ( segid " " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 20 and name HB1 ) OR ( segid " " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HD1 ) OR ( segid " " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HB1 ) OR ( segid " " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HB1 ) OR ( segid " " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 5.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww2_6.pdb" (string)
CNSsolve> display $file
PREVIT:ww2_6.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_6.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_6.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 493.48, 6.98944, 66.5706, 24.8846, 195.475, 76.234, 0, 102.556, 20.7708, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 3.407398E-03,0.636751,0.709025,41.7579,0.120244,2.38374,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 4, 4, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:15-Jun-2010 19:53:50 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 7.379 0.947 11.171 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 7.124 -0.535 12.079 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww2_6.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_6.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 4 and name HB1 ) OR ( segid " " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 5 and name HA1 ) OR ( segid " " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HB1 ) OR ( segid " " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 12 and name HG1 ) OR ( segid " " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HG1 ) OR ( segid " " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 16 and name HB1 ) OR ( segid " " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HG1 ) OR ( segid " " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HD1 ) OR ( segid " " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH21) OR ( segid " " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HB1 ) OR ( segid " " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH21) OR ( segid " " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 23 and name HG11) OR ( segid " " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 27 and name HB1 ) OR ( segid " " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HE1 ) OR ( segid " " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HG1 ) OR ( segid " " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 251
AMBVAC: read in 630 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.41000E+01 0.88185E+00
ARIEXC: peak, lower, upper, distance 5 0.18000E+01 0.34000E+01 0.87973E+00
ARIEXC: peak, lower, upper, distance 6 0.18000E+01 0.34000E+01 0.88045E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.47000E+01 0.85013E+00
ARIEXC: peak, lower, upper, distance 8 0.16000E+01 0.28000E+01 0.87376E+00
ARIEXC: peak, lower, upper, distance 9 0.17000E+01 0.31000E+01 0.86594E+00
ARIEXC: peak, lower, upper, distance 10 0.18000E+01 0.40000E+01 0.86830E+00
ARIEXC: peak, lower, upper, distance 12 0.18000E+01 0.38000E+01 0.79327E+00
ARIEXC: peak, lower, upper, distance 15 0.18000E+01 0.38000E+01 0.83628E+00
ARIEXC: peak, lower, upper, distance 16 0.20000E+01 0.60000E+01 0.84192E+00
ARIEXC: peak, lower, upper, distance 17 0.20000E+01 0.56000E+01 0.80969E+00
ARIEXC: peak, lower, upper, distance 19 0.10000E+01 0.60000E+01 0.77853E+00
ARIEXC: peak, lower, upper, distance 20 0.20000E+01 0.58000E+01 0.78080E+00
ARIEXC: peak, lower, upper, distance 21 0.17000E+01 0.60000E+01 0.74106E+00
ARIEXC: peak, lower, upper, distance 22 0.15000E+01 0.60000E+01 0.76462E+00
ARIEXC: peak, lower, upper, distance 23 0.20000E+01 0.60000E+01 0.78096E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.60000E+01 0.80692E+00
ARIEXC: peak, lower, upper, distance 26 0.19000E+01 0.43000E+01 0.86898E+00
ARIEXC: peak, lower, upper, distance 27 0.19000E+01 0.51000E+01 0.80020E+00
ARIEXC: peak, lower, upper, distance 28 0.17000E+01 0.33000E+01 0.84748E+00
ARIEXC: peak, lower, upper, distance 29 0.19000E+01 0.53000E+01 0.80506E+00
ARIEXC: peak, lower, upper, distance 30 0.19000E+01 0.45000E+01 0.83038E+00
ARIEXC: peak, lower, upper, distance 31 0.19000E+01 0.60000E+01 0.79693E+00
ARIEXC: peak, lower, upper, distance 32 0.18000E+01 0.34000E+01 0.86509E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.50000E+01 0.85655E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.60000E+01 0.81549E+00
ARIEXC: peak, lower, upper, distance 35 0.14000E+01 0.22000E+01 0.91040E+00
ARIEXC: peak, lower, upper, distance 37 0.18000E+01 0.60000E+01 0.78839E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.54000E+01 0.77533E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.86613E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.60000E+01 0.77056E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.60000E+01 0.81318E+00
ARIEXC: peak, lower, upper, distance 44 0.17000E+01 0.31000E+01 0.88721E+00
ARIEXC: peak, lower, upper, distance 45 0.18000E+01 0.34000E+01 0.81693E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.49000E+01 0.85789E+00
ARIEXC: peak, lower, upper, distance 48 0.20000E+01 0.60000E+01 0.83189E+00
ARIEXC: peak, lower, upper, distance 50 0.18000E+01 0.60000E+01 0.83522E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.86339E+00
ARIEXC: peak, lower, upper, distance 52 0.20000E+01 0.52000E+01 0.82956E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.48000E+01 0.81241E+00
ARIEXC: peak, lower, upper, distance 54 0.18000E+01 0.60000E+01 0.70347E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.60000E+01 0.75748E+00
ARIEXC: peak, lower, upper, distance 60 0.20000E+01 0.56000E+01 0.75714E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.60000E+01 0.83569E+00
ARIEXC: peak, lower, upper, distance 62 0.18000E+01 0.38000E+01 0.85905E+00
ARIEXC: peak, lower, upper, distance 63 0.18000E+01 0.36000E+01 0.83153E+00
ARIEXC: peak, lower, upper, distance 64 0.19000E+01 0.60000E+01 0.76963E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.58000E+01 0.84904E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.84079E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.60000E+01 0.78026E+00
ARIEXC: peak, lower, upper, distance 68 0.19000E+01 0.53000E+01 0.79852E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.58000E+01 0.78321E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.50000E+01 0.85365E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.79140E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.52000E+01 0.74363E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.49000E+01 0.87600E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.41000E+01 0.80472E+00
ARIEXC: peak, lower, upper, distance 77 0.19000E+01 0.43000E+01 0.83968E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.58000E+01 0.81894E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.60000E+01 0.74009E+00
ARIEXC: peak, lower, upper, distance 83 0.17000E+01 0.31000E+01 0.88380E+00
ARIEXC: peak, lower, upper, distance 84 0.19000E+01 0.60000E+01 0.75220E+00
ARIEXC: peak, lower, upper, distance 86 0.17000E+01 0.60000E+01 0.75228E+00
ARIEXC: peak, lower, upper, distance 88 0.17000E+01 0.31000E+01 0.88026E+00
ARIEXC: peak, lower, upper, distance 89 0.20000E+01 0.56000E+01 0.83510E+00
ARIEXC: peak, lower, upper, distance 90 0.19000E+01 0.41000E+01 0.83983E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.77923E+00
ARIEXC: peak, lower, upper, distance 92 0.16000E+01 0.30000E+01 0.83259E+00
ARIEXC: peak, lower, upper, distance 93 0.18000E+01 0.60000E+01 0.73881E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.87111E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.83448E+00
ARIEXC: peak, lower, upper, distance 103 0.14000E+01 0.22000E+01 0.91031E+00
ARIEXC: peak, lower, upper, distance 105 0.19000E+01 0.60000E+01 0.80345E+00
ARIEXC: peak, lower, upper, distance 106 0.20000E+01 0.60000E+01 0.83925E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.54000E+01 0.79156E+00
ARIEXC: peak, lower, upper, distance 108 0.19000E+01 0.43000E+01 0.85768E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.79869E+00
ARIEXC: peak, lower, upper, distance 110 0.19000E+01 0.43000E+01 0.84572E+00
ARIEXC: peak, lower, upper, distance 111 0.14000E+01 0.22000E+01 0.91003E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.46000E+01 0.79327E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.40000E+01 0.81397E+00
ARIEXC: peak, lower, upper, distance 117 0.18000E+01 0.60000E+01 0.78312E+00
ARIEXC: peak, lower, upper, distance 118 0.19000E+01 0.41000E+01 0.84128E+00
ARIEXC: peak, lower, upper, distance 119 0.18000E+01 0.38000E+01 0.86911E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.35000E+01 0.83291E+00
ARIEXC: peak, lower, upper, distance 123 0.19000E+01 0.45000E+01 0.84336E+00
ARIEXC: peak, lower, upper, distance 128 0.20000E+01 0.60000E+01 0.74175E+00
ARIEXC: peak, lower, upper, distance 129 0.19000E+01 0.47000E+01 0.75985E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.56000E+01 0.77019E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.52000E+01 0.86181E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.41000E+01 0.86002E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.58000E+01 0.76756E+00
ARIEXC: peak, lower, upper, distance 134 0.19000E+01 0.55000E+01 0.82384E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.60000E+01 0.78106E+00
ARIEXC: peak, lower, upper, distance 138 0.15000E+01 0.60000E+01 0.74683E+00
ARIEXC: peak, lower, upper, distance 140 0.19000E+01 0.45000E+01 0.83433E+00
ARIEXC: peak, lower, upper, distance 142 0.20000E+01 0.60000E+01 0.80964E+00
ARIEXC: peak, lower, upper, distance 147 0.20000E+01 0.52000E+01 0.83189E+00
ARIEXC: peak, lower, upper, distance 149 0.14000E+01 0.60000E+01 0.74877E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.60000E+01 0.77540E+00
ARIEXC: peak, lower, upper, distance 153 0.17000E+01 0.60000E+01 0.73846E+00
ARIEXC: peak, lower, upper, distance 157 0.19000E+01 0.60000E+01 0.76941E+00
ARIEXC: peak, lower, upper, distance 159 0.14000E+01 0.60000E+01 0.71675E+00
ARIEXC: peak, lower, upper, distance 160 0.20000E+01 0.58000E+01 0.74249E+00
ARIEXC: peak, lower, upper, distance 162 0.19000E+01 0.39000E+01 0.83232E+00
ARIEXC: peak, lower, upper, distance 163 0.20000E+01 0.48000E+01 0.83725E+00
ARIEXC: peak, lower, upper, distance 164 0.15000E+01 0.25000E+01 0.91243E+00
ARIEXC: peak, lower, upper, distance 165 0.18000E+01 0.38000E+01 0.86983E+00
ARIEXC: peak, lower, upper, distance 166 0.18000E+01 0.34000E+01 0.85523E+00
ARIEXC: peak, lower, upper, distance 167 0.17000E+01 0.33000E+01 0.87781E+00
ARIEXC: peak, lower, upper, distance 168 0.20000E+01 0.50000E+01 0.76769E+00
ARIEXC: peak, lower, upper, distance 170 0.17000E+01 0.35000E+01 0.84685E+00
ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.56000E+01 0.80147E+00
ARIEXC: peak, lower, upper, distance 172 0.16000E+01 0.60000E+01 0.80807E+00
ARIEXC: peak, lower, upper, distance 176 0.20000E+01 0.56000E+01 0.78717E+00
ARIEXC: peak, lower, upper, distance 177 0.16000E+01 0.30000E+01 0.81849E+00
ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.78112E+00
ARIEXC: peak, lower, upper, distance 182 0.13000E+01 0.22000E+01 0.91042E+00
ARIEXC: peak, lower, upper, distance 185 0.19000E+01 0.39000E+01 0.85228E+00
ARIEXC: peak, lower, upper, distance 186 0.19000E+01 0.41000E+01 0.80098E+00
ARIEXC: peak, lower, upper, distance 187 0.19000E+01 0.47000E+01 0.84906E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.41000E+01 0.81248E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.84133E+00
ARIEXC: peak, lower, upper, distance 190 0.19000E+01 0.60000E+01 0.74302E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.49000E+01 0.80258E+00
ARIEXC: peak, lower, upper, distance 192 0.16000E+01 0.28000E+01 0.85293E+00
ARIEXC: peak, lower, upper, distance 193 0.14000E+01 0.24000E+01 0.85812E+00
ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.85737E+00
ARIEXC: peak, lower, upper, distance 195 0.20000E+01 0.60000E+01 0.77164E+00
ARIEXC: peak, lower, upper, distance 197 0.19000E+01 0.45000E+01 0.79959E+00
ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.58000E+01 0.77747E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.48000E+01 0.75532E+00
ARIEXC: peak, lower, upper, distance 204 0.19000E+01 0.55000E+01 0.76029E+00
ARIEXC: peak, lower, upper, distance 208 0.20000E+01 0.60000E+01 0.85674E+00
ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.60000E+01 0.77671E+00
ARIEXC: peak, lower, upper, distance 212 0.11000E+01 0.60000E+01 0.71386E+00
ARIEXC: peak, lower, upper, distance 217 0.19000E+01 0.41000E+01 0.84192E+00
ARIEXC: peak, lower, upper, distance 218 0.20000E+01 0.56000E+01 0.79788E+00
ARIEXC: peak, lower, upper, distance 219 0.17000E+01 0.60000E+01 0.85748E+00
ARIEXC: peak, lower, upper, distance 221 0.20000E+01 0.44000E+01 0.79832E+00
ARIEXC: peak, lower, upper, distance 224 0.20000E+01 0.56000E+01 0.83640E+00
ARIEXC: peak, lower, upper, distance 226 0.17000E+01 0.33000E+01 0.86546E+00
ARIEXC: peak, lower, upper, distance 227 0.19000E+01 0.60000E+01 0.85214E+00
ARIEXC: peak, lower, upper, distance 228 0.20000E+01 0.52000E+01 0.83574E+00
ARIEXC: peak, lower, upper, distance 229 0.17000E+01 0.60000E+01 0.77807E+00
ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.60000E+01 0.80552E+00
ARIEXC: peak, lower, upper, distance 231 0.20000E+01 0.60000E+01 0.78626E+00
ARIEXC: peak, lower, upper, distance 232 0.17000E+01 0.35000E+01 0.86524E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.60000E+01 0.79087E+00
ARIEXC: peak, lower, upper, distance 234 0.11000E+01 0.60000E+01 0.82477E+00
ARIEXC: peak, lower, upper, distance 235 0.18000E+01 0.60000E+01 0.81267E+00
ARIEXC: peak, lower, upper, distance 238 0.15000E+01 0.60000E+01 0.76554E+00
ARIEXC: peak, lower, upper, distance 240 0.17000E+01 0.31000E+01 0.85740E+00
ARIEXC: peak, lower, upper, distance 241 0.16000E+01 0.30000E+01 0.85693E+00
ARIEXC: peak, lower, upper, distance 243 0.18000E+01 0.40000E+01 0.84601E+00
ARIEXC: peak, lower, upper, distance 244 0.19000E+01 0.47000E+01 0.76122E+00
ARIEXC: peak, lower, upper, distance 245 0.19000E+01 0.60000E+01 0.74142E+00
ARIEXC: peak, lower, upper, distance 246 0.19000E+01 0.60000E+01 0.77901E+00
ARIEXC: peak, lower, upper, distance 247 0.19000E+01 0.45000E+01 0.84371E+00
ARIEXC: peak, lower, upper, distance 248 0.14000E+01 0.22000E+01 0.90996E+00
ARIEXC: peak, lower, upper, distance 250 0.20000E+01 0.60000E+01 0.76372E+00
ARIEXC: peak, lower, upper, distance 251 0.20000E+01 0.60000E+01 0.80835E+00
ARIEXC: peak, lower, upper, distance 252 0.20000E+01 0.60000E+01 0.79149E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.75891E+00
ARIEXC: peak, lower, upper, distance 256 0.16000E+01 0.28000E+01 0.85710E+00
ARIEXC: peak, lower, upper, distance 257 0.19000E+01 0.45000E+01 0.81074E+00
ARIEXC: peak, lower, upper, distance 258 0.20000E+01 0.60000E+01 0.83989E+00
ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.47000E+01 0.84420E+00
ARIEXC: peak, lower, upper, distance 261 0.19000E+01 0.43000E+01 0.83237E+00
ARIEXC: peak, lower, upper, distance 262 0.20000E+01 0.60000E+01 0.82054E+00
ARIEXC: peak, lower, upper, distance 263 0.17000E+01 0.60000E+01 0.78896E+00
ARIEXC: peak, lower, upper, distance 264 0.16000E+01 0.28000E+01 0.85264E+00
ARIEXC: peak, lower, upper, distance 265 0.20000E+01 0.60000E+01 0.79094E+00
ARIEXC: peak, lower, upper, distance 267 0.20000E+01 0.60000E+01 0.75801E+00
ARIEXC: peak, lower, upper, distance 268 0.20000E+01 0.60000E+01 0.87808E+00
ARIEXC: peak, lower, upper, distance 269 0.20000E+01 0.56000E+01 0.83157E+00
ARIEXC: peak, lower, upper, distance 270 0.19000E+01 0.45000E+01 0.84100E+00
ARIEXC: peak, lower, upper, distance 271 0.17000E+01 0.60000E+01 0.78106E+00
ARIEXC: peak, lower, upper, distance 272 0.20000E+01 0.58000E+01 0.85206E+00
ARIEXC: peak, lower, upper, distance 276 0.16000E+01 0.30000E+01 0.85478E+00
ARIEXC: peak, lower, upper, distance 277 0.20000E+01 0.60000E+01 0.79661E+00
ARIEXC: peak, lower, upper, distance 286 0.20000E+01 0.60000E+01 0.79086E+00
ARIEXC: peak, lower, upper, distance 287 0.20000E+01 0.56000E+01 0.81302E+00
ARIEXC: peak, lower, upper, distance 288 0.20000E+01 0.58000E+01 0.75350E+00
ARIEXC: peak, lower, upper, distance 289 0.16000E+01 0.30000E+01 0.85477E+00
ARIEXC: peak, lower, upper, distance 290 0.18000E+01 0.38000E+01 0.87925E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.52000E+01 0.83669E+00
ARIEXC: peak, lower, upper, distance 293 0.18000E+01 0.38000E+01 0.86500E+00
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ARIEXC: peak, lower, upper, distance 37 0.16000E+01 0.30000E+01 0.87925E+00
ARIEXC: peak, lower, upper, distance 38 0.18000E+01 0.34000E+01 0.85206E+00
ARIEXC: peak, lower, upper, distance 39 0.19000E+01 0.47000E+01 0.76785E+00
ARIEXC: peak, lower, upper, distance 40 0.18000E+01 0.60000E+01 0.77492E+00
ARIEXC: peak, lower, upper, distance 41 0.20000E+01 0.48000E+01 0.75213E+00
ARIEXC: peak, lower, upper, distance 42 0.18000E+01 0.36000E+01 0.84336E+00
ARIEXC: peak, lower, upper, distance 43 0.20000E+01 0.54000E+01 0.83650E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.52000E+01 0.79486E+00
ARIEXC: peak, lower, upper, distance 46 0.20000E+01 0.60000E+01 0.85519E+00
ARIEXC: peak, lower, upper, distance 47 0.20000E+01 0.60000E+01 0.83989E+00
ARIEXC: peak, lower, upper, distance 48 0.19000E+01 0.39000E+01 0.89106E+00
ARIEXC: peak, lower, upper, distance 49 0.19000E+01 0.39000E+01 0.80835E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.83510E+00
ARIEXC: peak, lower, upper, distance 52 0.18000E+01 0.40000E+01 0.85013E+00
ARIEXC: peak, lower, upper, distance 53 0.19000E+01 0.47000E+01 0.83968E+00
ARIEXC: peak, lower, upper, distance 54 0.17000E+01 0.31000E+01 0.88380E+00
ARIEXC: peak, lower, upper, distance 55 0.19000E+01 0.47000E+01 0.87483E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.83528E+00
ARIEXC: peak, lower, upper, distance 59 0.19000E+01 0.47000E+01 0.81241E+00
ARIEXC: peak, lower, upper, distance 60 0.17000E+01 0.60000E+01 0.79193E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.48000E+01 0.82956E+00
ARIEXC: peak, lower, upper, distance 62 0.16000E+01 0.28000E+01 0.84748E+00
ARIEXC: peak, lower, upper, distance 63 0.20000E+01 0.48000E+01 0.80020E+00
ARIEXC: peak, lower, upper, distance 64 0.17000E+01 0.33000E+01 0.84264E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.60000E+01 0.81664E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.47000E+01 0.79149E+00
ARIEXC: peak, lower, upper, distance 67 0.18000E+01 0.36000E+01 0.85856E+00
ARIEXC: peak, lower, upper, distance 68 0.18000E+01 0.38000E+01 0.80805E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.31000E+01 0.82135E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.82461E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.88717E+00
ARIEXC: peak, lower, upper, distance 72 0.16000E+01 0.30000E+01 0.87226E+00
ARIEXC: peak, lower, upper, distance 73 0.15000E+01 0.25000E+01 0.87973E+00
ARIEXC: peak, lower, upper, distance 74 0.19000E+01 0.45000E+01 0.83863E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.60000E+01 0.78321E+00
ARIEXC: peak, lower, upper, distance 76 0.18000E+01 0.38000E+01 0.82014E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.60000E+01 0.83569E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.88045E+00
ARIEXC: peak, lower, upper, distance 79 0.19000E+01 0.39000E+01 0.84079E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.56000E+01 0.85365E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.52000E+01 0.78795E+00
ARIEXC: peak, lower, upper, distance 82 0.16000E+01 0.60000E+01 0.76538E+00
ARIEXC: peak, lower, upper, distance 83 0.18000E+01 0.38000E+01 0.83725E+00
ARIEXC: peak, lower, upper, distance 84 0.17000E+01 0.31000E+01 0.86830E+00
ARIEXC: peak, lower, upper, distance 85 0.16000E+01 0.26000E+01 0.84685E+00
ARIEXC: peak, lower, upper, distance 86 0.19000E+01 0.49000E+01 0.80147E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.60000E+01 0.77671E+00
ARIEXC: peak, lower, upper, distance 88 0.20000E+01 0.60000E+01 0.77164E+00
ARIEXC: peak, lower, upper, distance 89 0.19000E+01 0.45000E+01 0.85789E+00
ARIEXC: peak, lower, upper, distance 90 0.20000E+01 0.58000E+01 0.83433E+00
ARIEXC: peak, lower, upper, distance 91 0.17000E+01 0.31000E+01 0.86864E+00
ARIEXC: peak, lower, upper, distance 92 0.18000E+01 0.40000E+01 0.79079E+00
ARIEXC: peak, lower, upper, distance 93 0.19000E+01 0.60000E+01 0.85674E+00
ARIEXC: peak, lower, upper, distance 94 0.20000E+01 0.60000E+01 0.74831E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.80705E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.77934E+00
ARIEXC: peak, lower, upper, distance 97 0.20000E+01 0.52000E+01 0.84015E+00
ARIEXC: peak, lower, upper, distance 98 0.16000E+01 0.26000E+01 0.87376E+00
ARIEXC: peak, lower, upper, distance 99 0.20000E+01 0.46000E+01 0.83520E+00
ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.45000E+01 0.79021E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.60000E+01 0.83943E+00
ARIEXC: peak, lower, upper, distance 102 0.20000E+01 0.60000E+01 0.84937E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.60000E+01 0.79868E+00
ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.60000E+01 0.77328E+00
ARIEXC: peak, lower, upper, distance 105 0.16000E+01 0.28000E+01 0.86546E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.80366E+00
ARIEXC: peak, lower, upper, distance 108 0.19000E+01 0.45000E+01 0.84371E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.52000E+01 0.85748E+00
ARIEXC: peak, lower, upper, distance 111 0.19000E+01 0.43000E+01 0.84420E+00
ARIEXC: peak, lower, upper, distance 112 0.20000E+01 0.60000E+01 0.80969E+00
ARIEXC: peak, lower, upper, distance 113 0.18000E+01 0.38000E+01 0.80817E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.43000E+01 0.89348E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.34000E+01 0.82712E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.74047E+00
ARIEXC: peak, lower, upper, distance 119 0.20000E+01 0.52000E+01 0.88026E+00
ARIEXC: peak, lower, upper, distance 121 0.20000E+01 0.60000E+01 0.80575E+00
ARIEXC: peak, lower, upper, distance 122 0.18000E+01 0.38000E+01 0.83698E+00
ARIEXC: peak, lower, upper, distance 123 0.17000E+01 0.31000E+01 0.84234E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.60000E+01 0.79066E+00
ARIEXC: peak, lower, upper, distance 125 0.20000E+01 0.58000E+01 0.77213E+00
ARIEXC: peak, lower, upper, distance 126 0.18000E+01 0.36000E+01 0.83189E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.41000E+01 0.87145E+00
ARIEXC: peak, lower, upper, distance 128 0.18000E+01 0.36000E+01 0.88097E+00
ARIEXC: peak, lower, upper, distance 130 0.16000E+01 0.30000E+01 0.84758E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.43000E+01 0.80345E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.47000E+01 0.83925E+00
ARIEXC: peak, lower, upper, distance 134 0.17000E+01 0.33000E+01 0.86406E+00
ARIEXC: peak, lower, upper, distance 135 0.19000E+01 0.60000E+01 0.84714E+00
ARIEXC: peak, lower, upper, distance 136 0.20000E+01 0.60000E+01 0.83866E+00
ARIEXC: peak, lower, upper, distance 137 0.17000E+01 0.31000E+01 0.86428E+00
ARIEXC: peak, lower, upper, distance 138 0.17000E+01 0.35000E+01 0.83669E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.45000E+01 0.85386E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.34000E+01 0.85443E+00
ARIEXC: peak, lower, upper, distance 3 0.19000E+01 0.43000E+01 0.82835E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.39000E+01 0.83038E+00
ARIEXC: peak, lower, upper, distance 5 0.20000E+01 0.60000E+01 0.79693E+00
ARIEXC: peak, lower, upper, distance 6 0.19000E+01 0.60000E+01 0.77332E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.51000E+01 0.77935E+00
ARIEXC: peak, lower, upper, distance 8 0.20000E+01 0.48000E+01 0.75628E+00
ARIEXC: peak, lower, upper, distance 9 0.20000E+01 0.58000E+01 0.86372E+00
ARIEXC: peak, lower, upper, distance 10 0.20000E+01 0.60000E+01 0.79544E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.58000E+01 0.75768E+00
ARIEXC: peak, lower, upper, distance 12 0.19000E+01 0.41000E+01 0.84572E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.48000E+01 0.79869E+00
ARIEXC: peak, lower, upper, distance 14 0.20000E+01 0.56000E+01 0.87272E+00
ARIEXC: peak, lower, upper, distance 16 0.18000E+01 0.38000E+01 0.85432E+00
ARIEXC: peak, lower, upper, distance 17 0.18000E+01 0.40000E+01 0.84133E+00
ARIEXC: peak, lower, upper, distance 18 0.17000E+01 0.60000E+01 0.75950E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.47000E+01 0.84137E+00
ARIEXC: peak, lower, upper, distance 22 0.19000E+01 0.60000E+01 0.75694E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.48000E+01 0.79659E+00
ARIEXC: peak, lower, upper, distance 26 0.17000E+01 0.60000E+01 0.77706E+00
ARIEXC: peak, lower, upper, distance 27 0.17000E+01 0.33000E+01 0.86105E+00
ARIEXC: peak, lower, upper, distance 29 0.20000E+01 0.58000E+01 0.75222E+00
ARIEXC: peak, lower, upper, distance 30 0.17000E+01 0.33000E+01 0.86185E+00
ARIEXC: peak, lower, upper, distance 31 0.17000E+01 0.33000E+01 0.86174E+00
ARIEXC: peak, lower, upper, distance 33 0.17000E+01 0.31000E+01 0.86065E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.60000E+01 0.79779E+00
ARIEXC: peak, lower, upper, distance 40 0.20000E+01 0.60000E+01 0.80506E+00
ARIEXC: peak, lower, upper, distance 41 0.16000E+01 0.28000E+01 0.86509E+00
ARIEXC: peak, lower, upper, distance 42 0.20000E+01 0.56000E+01 0.85768E+00
ARIEXC: peak, lower, upper, distance 43 0.18000E+01 0.60000E+01 0.79156E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.60000E+01 0.77948E+00
ARIEXC: peak, lower, upper, distance 45 0.19000E+01 0.60000E+01 0.74877E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.39000E+01 0.84688E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.39000E+01 0.84420E+00
ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.60000E+01 0.75434E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.74163E+00
ARIEXC: peak, lower, upper, distance 50 0.20000E+01 0.60000E+01 0.86818E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.60000E+01 0.73846E+00
ARIEXC: peak, lower, upper, distance 54 0.20000E+01 0.56000E+01 0.75258E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.82664E+00
ARIEXC: peak, lower, upper, distance 57 0.16000E+01 0.26000E+01 0.84471E+00
ARIEXC: peak, lower, upper, distance 59 0.13000E+01 0.60000E+01 0.79353E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.46000E+01 0.76122E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.60000E+01 0.74486E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.78007E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.60000E+01 0.83983E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.58000E+01 0.78446E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.58000E+01 0.77901E+00
ARIEXC: peak, lower, upper, distance 78 0.19000E+01 0.39000E+01 0.84601E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.60000E+01 0.76603E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.77398E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.60000E+01 0.75782E+00
COUNTV: 557 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_6.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 4 and name HB1 ) OR ( segid " " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 5 and name HA1 ) OR ( segid " " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HB1 ) OR ( segid " " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 12 and name HG1 ) OR ( segid " " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HG1 ) OR ( segid " " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 16 and name HB1 ) OR ( segid " " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HG1 ) OR ( segid " " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HD1 ) OR ( segid " " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH21) OR ( segid " " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HB1 ) OR ( segid " " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HD1 ) OR ( segid " " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HH21) OR ( segid " " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 23 and name HG11) OR ( segid " " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 27 and name HB1 ) OR ( segid " " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HE1 ) OR ( segid " " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HG1 ) OR ( segid " " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 6.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww2_8.pdb" (string)
CNSsolve> display $file
PREVIT:ww2_8.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_8.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_8.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 512.73, 6.37158, 68.2139, 20.3486, 188.793, 48.7197, 0, 95.801, 84.483, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 3.253309E-03,0.644562,0.641155,41.9605,9.839861E-02,4.80747,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 4, 6, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:15-Jun-2010 19:56:24 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -2.090 20.496 -1.058 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 -0.988 20.070 -2.358 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww2_8.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_8.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HB1 ) OR ( segid " " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 10 and name HB1 ) OR ( segid " " and resid 10 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HB1 ) OR ( segid " " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 12 and name HB1 ) OR ( segid " " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HE1 ) OR ( segid " " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HG1 ) OR ( segid " " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HG1 ) OR ( segid " " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 24 and name HB1 ) OR ( segid " " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HB1 ) OR ( segid " " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HG1 ) OR ( segid " " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 251
AMBVAC: read in 630 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.41000E+01 0.87641E+00
ARIEXC: peak, lower, upper, distance 5 0.18000E+01 0.34000E+01 0.88091E+00
ARIEXC: peak, lower, upper, distance 6 0.18000E+01 0.34000E+01 0.87740E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.47000E+01 0.84379E+00
ARIEXC: peak, lower, upper, distance 8 0.16000E+01 0.28000E+01 0.88059E+00
ARIEXC: peak, lower, upper, distance 9 0.17000E+01 0.31000E+01 0.87871E+00
ARIEXC: peak, lower, upper, distance 10 0.18000E+01 0.40000E+01 0.83251E+00
ARIEXC: peak, lower, upper, distance 12 0.18000E+01 0.38000E+01 0.78608E+00
ARIEXC: peak, lower, upper, distance 15 0.18000E+01 0.38000E+01 0.83610E+00
ARIEXC: peak, lower, upper, distance 16 0.20000E+01 0.60000E+01 0.82723E+00
ARIEXC: peak, lower, upper, distance 17 0.20000E+01 0.56000E+01 0.81527E+00
ARIEXC: peak, lower, upper, distance 19 0.10000E+01 0.60000E+01 0.77951E+00
ARIEXC: peak, lower, upper, distance 20 0.20000E+01 0.58000E+01 0.78002E+00
ARIEXC: peak, lower, upper, distance 21 0.17000E+01 0.60000E+01 0.74378E+00
ARIEXC: peak, lower, upper, distance 22 0.15000E+01 0.60000E+01 0.77399E+00
ARIEXC: peak, lower, upper, distance 23 0.20000E+01 0.60000E+01 0.78506E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.60000E+01 0.78515E+00
ARIEXC: peak, lower, upper, distance 26 0.19000E+01 0.43000E+01 0.77867E+00
ARIEXC: peak, lower, upper, distance 27 0.19000E+01 0.51000E+01 0.86741E+00
ARIEXC: peak, lower, upper, distance 28 0.17000E+01 0.33000E+01 0.85236E+00
ARIEXC: peak, lower, upper, distance 29 0.19000E+01 0.53000E+01 0.79040E+00
ARIEXC: peak, lower, upper, distance 30 0.19000E+01 0.45000E+01 0.85572E+00
ARIEXC: peak, lower, upper, distance 31 0.19000E+01 0.60000E+01 0.81109E+00
ARIEXC: peak, lower, upper, distance 32 0.18000E+01 0.34000E+01 0.83593E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.50000E+01 0.85582E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.60000E+01 0.79370E+00
ARIEXC: peak, lower, upper, distance 35 0.14000E+01 0.22000E+01 0.91061E+00
ARIEXC: peak, lower, upper, distance 37 0.18000E+01 0.60000E+01 0.77184E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.54000E+01 0.82113E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.81325E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.60000E+01 0.74070E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.60000E+01 0.77763E+00
ARIEXC: peak, lower, upper, distance 44 0.17000E+01 0.31000E+01 0.90953E+00
ARIEXC: peak, lower, upper, distance 45 0.18000E+01 0.34000E+01 0.81741E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.49000E+01 0.88051E+00
ARIEXC: peak, lower, upper, distance 48 0.20000E+01 0.60000E+01 0.83192E+00
ARIEXC: peak, lower, upper, distance 50 0.18000E+01 0.60000E+01 0.87148E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.84190E+00
ARIEXC: peak, lower, upper, distance 52 0.20000E+01 0.52000E+01 0.81285E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.48000E+01 0.83432E+00
ARIEXC: peak, lower, upper, distance 54 0.18000E+01 0.60000E+01 0.70683E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.60000E+01 0.76836E+00
ARIEXC: peak, lower, upper, distance 60 0.20000E+01 0.56000E+01 0.78446E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.60000E+01 0.83517E+00
ARIEXC: peak, lower, upper, distance 62 0.18000E+01 0.38000E+01 0.86277E+00
ARIEXC: peak, lower, upper, distance 63 0.18000E+01 0.36000E+01 0.85896E+00
ARIEXC: peak, lower, upper, distance 64 0.19000E+01 0.60000E+01 0.75815E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.58000E+01 0.81399E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.80161E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.60000E+01 0.80503E+00
ARIEXC: peak, lower, upper, distance 68 0.19000E+01 0.53000E+01 0.82020E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.58000E+01 0.78027E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.50000E+01 0.83449E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.72680E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.52000E+01 0.75485E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.49000E+01 0.82485E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.41000E+01 0.85806E+00
ARIEXC: peak, lower, upper, distance 77 0.19000E+01 0.43000E+01 0.79615E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.58000E+01 0.82276E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.60000E+01 0.74074E+00
ARIEXC: peak, lower, upper, distance 83 0.17000E+01 0.31000E+01 0.90436E+00
ARIEXC: peak, lower, upper, distance 84 0.19000E+01 0.60000E+01 0.80978E+00
ARIEXC: peak, lower, upper, distance 86 0.17000E+01 0.60000E+01 0.77280E+00
ARIEXC: peak, lower, upper, distance 88 0.17000E+01 0.31000E+01 0.88167E+00
ARIEXC: peak, lower, upper, distance 89 0.20000E+01 0.56000E+01 0.83758E+00
ARIEXC: peak, lower, upper, distance 90 0.19000E+01 0.41000E+01 0.80099E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.77694E+00
ARIEXC: peak, lower, upper, distance 92 0.16000E+01 0.30000E+01 0.87570E+00
ARIEXC: peak, lower, upper, distance 93 0.18000E+01 0.60000E+01 0.74132E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.86961E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.84088E+00
ARIEXC: peak, lower, upper, distance 103 0.14000E+01 0.22000E+01 0.91018E+00
ARIEXC: peak, lower, upper, distance 105 0.19000E+01 0.60000E+01 0.80646E+00
ARIEXC: peak, lower, upper, distance 106 0.20000E+01 0.60000E+01 0.86208E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.54000E+01 0.86653E+00
ARIEXC: peak, lower, upper, distance 108 0.19000E+01 0.43000E+01 0.79607E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.84309E+00
ARIEXC: peak, lower, upper, distance 110 0.19000E+01 0.43000E+01 0.79809E+00
ARIEXC: peak, lower, upper, distance 111 0.14000E+01 0.22000E+01 0.91010E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.46000E+01 0.80432E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.40000E+01 0.78203E+00
ARIEXC: peak, lower, upper, distance 117 0.18000E+01 0.60000E+01 0.83536E+00
ARIEXC: peak, lower, upper, distance 118 0.19000E+01 0.41000E+01 0.83447E+00
ARIEXC: peak, lower, upper, distance 119 0.18000E+01 0.38000E+01 0.85088E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.35000E+01 0.83436E+00
ARIEXC: peak, lower, upper, distance 123 0.19000E+01 0.45000E+01 0.84320E+00
ARIEXC: peak, lower, upper, distance 128 0.20000E+01 0.60000E+01 0.75778E+00
ARIEXC: peak, lower, upper, distance 129 0.19000E+01 0.47000E+01 0.77125E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.56000E+01 0.74442E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.52000E+01 0.83192E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.41000E+01 0.86051E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.58000E+01 0.77078E+00
ARIEXC: peak, lower, upper, distance 134 0.19000E+01 0.55000E+01 0.83137E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.60000E+01 0.75333E+00
ARIEXC: peak, lower, upper, distance 138 0.15000E+01 0.60000E+01 0.78106E+00
ARIEXC: peak, lower, upper, distance 140 0.19000E+01 0.45000E+01 0.87418E+00
ARIEXC: peak, lower, upper, distance 142 0.20000E+01 0.60000E+01 0.83706E+00
ARIEXC: peak, lower, upper, distance 147 0.20000E+01 0.52000E+01 0.81667E+00
ARIEXC: peak, lower, upper, distance 149 0.14000E+01 0.60000E+01 0.77698E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.60000E+01 0.78136E+00
ARIEXC: peak, lower, upper, distance 153 0.17000E+01 0.60000E+01 0.73219E+00
ARIEXC: peak, lower, upper, distance 157 0.19000E+01 0.60000E+01 0.76725E+00
ARIEXC: peak, lower, upper, distance 159 0.14000E+01 0.60000E+01 0.72376E+00
ARIEXC: peak, lower, upper, distance 160 0.20000E+01 0.58000E+01 0.75791E+00
ARIEXC: peak, lower, upper, distance 162 0.19000E+01 0.39000E+01 0.83218E+00
ARIEXC: peak, lower, upper, distance 163 0.20000E+01 0.48000E+01 0.83496E+00
ARIEXC: peak, lower, upper, distance 164 0.15000E+01 0.25000E+01 0.85353E+00
ARIEXC: peak, lower, upper, distance 165 0.18000E+01 0.38000E+01 0.86047E+00
ARIEXC: peak, lower, upper, distance 166 0.18000E+01 0.34000E+01 0.83205E+00
ARIEXC: peak, lower, upper, distance 167 0.17000E+01 0.33000E+01 0.85386E+00
ARIEXC: peak, lower, upper, distance 168 0.20000E+01 0.50000E+01 0.81791E+00
ARIEXC: peak, lower, upper, distance 170 0.17000E+01 0.35000E+01 0.86226E+00
ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.56000E+01 0.80634E+00
ARIEXC: peak, lower, upper, distance 172 0.16000E+01 0.60000E+01 0.79416E+00
ARIEXC: peak, lower, upper, distance 176 0.20000E+01 0.56000E+01 0.81157E+00
ARIEXC: peak, lower, upper, distance 177 0.16000E+01 0.30000E+01 0.90309E+00
ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.81914E+00
ARIEXC: peak, lower, upper, distance 182 0.13000E+01 0.22000E+01 0.91079E+00
ARIEXC: peak, lower, upper, distance 185 0.19000E+01 0.39000E+01 0.84324E+00
ARIEXC: peak, lower, upper, distance 186 0.19000E+01 0.41000E+01 0.79887E+00
ARIEXC: peak, lower, upper, distance 187 0.19000E+01 0.47000E+01 0.83754E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.41000E+01 0.84563E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.78187E+00
ARIEXC: peak, lower, upper, distance 190 0.19000E+01 0.60000E+01 0.74790E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.49000E+01 0.80377E+00
ARIEXC: peak, lower, upper, distance 192 0.16000E+01 0.28000E+01 0.85238E+00
ARIEXC: peak, lower, upper, distance 193 0.14000E+01 0.24000E+01 0.85531E+00
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ARIEXC: peak, lower, upper, distance 195 0.20000E+01 0.60000E+01 0.77316E+00
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ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.58000E+01 0.84877E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.48000E+01 0.81416E+00
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ARIEXC: peak, lower, upper, distance 208 0.20000E+01 0.60000E+01 0.79285E+00
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ARIEXC: peak, lower, upper, distance 232 0.17000E+01 0.35000E+01 0.86489E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.60000E+01 0.80078E+00
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ARIEXC: peak, lower, upper, distance 41 0.20000E+01 0.48000E+01 0.75060E+00
ARIEXC: peak, lower, upper, distance 42 0.18000E+01 0.36000E+01 0.84320E+00
ARIEXC: peak, lower, upper, distance 43 0.20000E+01 0.54000E+01 0.83657E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.52000E+01 0.79257E+00
ARIEXC: peak, lower, upper, distance 46 0.20000E+01 0.60000E+01 0.84149E+00
ARIEXC: peak, lower, upper, distance 47 0.20000E+01 0.60000E+01 0.84240E+00
ARIEXC: peak, lower, upper, distance 48 0.19000E+01 0.39000E+01 0.88970E+00
ARIEXC: peak, lower, upper, distance 49 0.19000E+01 0.39000E+01 0.80817E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.83758E+00
ARIEXC: peak, lower, upper, distance 52 0.18000E+01 0.40000E+01 0.84379E+00
ARIEXC: peak, lower, upper, distance 53 0.19000E+01 0.47000E+01 0.79615E+00
ARIEXC: peak, lower, upper, distance 54 0.17000E+01 0.31000E+01 0.90436E+00
ARIEXC: peak, lower, upper, distance 55 0.19000E+01 0.47000E+01 0.84770E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.83821E+00
ARIEXC: peak, lower, upper, distance 59 0.19000E+01 0.47000E+01 0.83432E+00
ARIEXC: peak, lower, upper, distance 60 0.17000E+01 0.60000E+01 0.79399E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.48000E+01 0.81285E+00
ARIEXC: peak, lower, upper, distance 62 0.16000E+01 0.28000E+01 0.85236E+00
ARIEXC: peak, lower, upper, distance 63 0.20000E+01 0.48000E+01 0.86741E+00
ARIEXC: peak, lower, upper, distance 64 0.17000E+01 0.33000E+01 0.84386E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.60000E+01 0.80614E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.47000E+01 0.86669E+00
ARIEXC: peak, lower, upper, distance 67 0.18000E+01 0.36000E+01 0.85571E+00
ARIEXC: peak, lower, upper, distance 68 0.18000E+01 0.38000E+01 0.80815E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.31000E+01 0.82089E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.85519E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.86814E+00
ARIEXC: peak, lower, upper, distance 72 0.16000E+01 0.30000E+01 0.87068E+00
ARIEXC: peak, lower, upper, distance 73 0.15000E+01 0.25000E+01 0.88091E+00
ARIEXC: peak, lower, upper, distance 74 0.19000E+01 0.45000E+01 0.83568E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.60000E+01 0.78027E+00
ARIEXC: peak, lower, upper, distance 76 0.18000E+01 0.38000E+01 0.83443E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.60000E+01 0.83517E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.87740E+00
ARIEXC: peak, lower, upper, distance 79 0.19000E+01 0.39000E+01 0.80161E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.56000E+01 0.83449E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.52000E+01 0.79335E+00
ARIEXC: peak, lower, upper, distance 82 0.16000E+01 0.60000E+01 0.76391E+00
ARIEXC: peak, lower, upper, distance 83 0.18000E+01 0.38000E+01 0.83496E+00
ARIEXC: peak, lower, upper, distance 84 0.17000E+01 0.31000E+01 0.83251E+00
ARIEXC: peak, lower, upper, distance 85 0.16000E+01 0.26000E+01 0.86226E+00
ARIEXC: peak, lower, upper, distance 86 0.19000E+01 0.49000E+01 0.80634E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.60000E+01 0.82856E+00
ARIEXC: peak, lower, upper, distance 88 0.20000E+01 0.60000E+01 0.77316E+00
ARIEXC: peak, lower, upper, distance 89 0.19000E+01 0.45000E+01 0.88051E+00
ARIEXC: peak, lower, upper, distance 90 0.20000E+01 0.58000E+01 0.87418E+00
ARIEXC: peak, lower, upper, distance 91 0.17000E+01 0.31000E+01 0.88210E+00
ARIEXC: peak, lower, upper, distance 92 0.18000E+01 0.40000E+01 0.80115E+00
ARIEXC: peak, lower, upper, distance 93 0.19000E+01 0.60000E+01 0.79285E+00
ARIEXC: peak, lower, upper, distance 94 0.20000E+01 0.60000E+01 0.74079E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.76458E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.78352E+00
ARIEXC: peak, lower, upper, distance 97 0.20000E+01 0.52000E+01 0.83607E+00
ARIEXC: peak, lower, upper, distance 98 0.16000E+01 0.26000E+01 0.88059E+00
ARIEXC: peak, lower, upper, distance 99 0.20000E+01 0.46000E+01 0.83547E+00
ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.45000E+01 0.78436E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.60000E+01 0.83750E+00
ARIEXC: peak, lower, upper, distance 102 0.20000E+01 0.60000E+01 0.85226E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.60000E+01 0.79841E+00
ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.60000E+01 0.80258E+00
ARIEXC: peak, lower, upper, distance 105 0.16000E+01 0.28000E+01 0.86500E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.80269E+00
ARIEXC: peak, lower, upper, distance 108 0.19000E+01 0.45000E+01 0.84023E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.52000E+01 0.85694E+00
ARIEXC: peak, lower, upper, distance 111 0.19000E+01 0.43000E+01 0.84160E+00
ARIEXC: peak, lower, upper, distance 112 0.20000E+01 0.60000E+01 0.81527E+00
ARIEXC: peak, lower, upper, distance 113 0.18000E+01 0.38000E+01 0.80860E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.43000E+01 0.90316E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.34000E+01 0.81175E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.78017E+00
ARIEXC: peak, lower, upper, distance 119 0.20000E+01 0.52000E+01 0.88167E+00
ARIEXC: peak, lower, upper, distance 121 0.20000E+01 0.60000E+01 0.77111E+00
ARIEXC: peak, lower, upper, distance 122 0.18000E+01 0.38000E+01 0.83551E+00
ARIEXC: peak, lower, upper, distance 123 0.17000E+01 0.31000E+01 0.86624E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.60000E+01 0.78150E+00
ARIEXC: peak, lower, upper, distance 125 0.20000E+01 0.58000E+01 0.77867E+00
ARIEXC: peak, lower, upper, distance 126 0.18000E+01 0.36000E+01 0.81667E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.41000E+01 0.86856E+00
ARIEXC: peak, lower, upper, distance 128 0.18000E+01 0.36000E+01 0.88131E+00
ARIEXC: peak, lower, upper, distance 130 0.16000E+01 0.30000E+01 0.83812E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.43000E+01 0.80646E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.47000E+01 0.86208E+00
ARIEXC: peak, lower, upper, distance 134 0.17000E+01 0.33000E+01 0.86400E+00
ARIEXC: peak, lower, upper, distance 135 0.19000E+01 0.60000E+01 0.79195E+00
ARIEXC: peak, lower, upper, distance 136 0.20000E+01 0.60000E+01 0.84090E+00
ARIEXC: peak, lower, upper, distance 137 0.17000E+01 0.31000E+01 0.88040E+00
ARIEXC: peak, lower, upper, distance 138 0.17000E+01 0.35000E+01 0.83516E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.45000E+01 0.84896E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.34000E+01 0.85358E+00
ARIEXC: peak, lower, upper, distance 3 0.19000E+01 0.43000E+01 0.76149E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.39000E+01 0.85572E+00
ARIEXC: peak, lower, upper, distance 5 0.20000E+01 0.60000E+01 0.81109E+00
ARIEXC: peak, lower, upper, distance 6 0.19000E+01 0.60000E+01 0.81140E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.51000E+01 0.80071E+00
ARIEXC: peak, lower, upper, distance 8 0.20000E+01 0.48000E+01 0.76667E+00
ARIEXC: peak, lower, upper, distance 9 0.20000E+01 0.58000E+01 0.85867E+00
ARIEXC: peak, lower, upper, distance 10 0.20000E+01 0.60000E+01 0.79579E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.58000E+01 0.74551E+00
ARIEXC: peak, lower, upper, distance 12 0.19000E+01 0.41000E+01 0.79809E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.48000E+01 0.84309E+00
ARIEXC: peak, lower, upper, distance 14 0.20000E+01 0.56000E+01 0.77049E+00
ARIEXC: peak, lower, upper, distance 16 0.18000E+01 0.38000E+01 0.85403E+00
ARIEXC: peak, lower, upper, distance 17 0.18000E+01 0.40000E+01 0.83969E+00
ARIEXC: peak, lower, upper, distance 18 0.17000E+01 0.60000E+01 0.73921E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.47000E+01 0.84065E+00
ARIEXC: peak, lower, upper, distance 22 0.19000E+01 0.60000E+01 0.75214E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.48000E+01 0.81177E+00
ARIEXC: peak, lower, upper, distance 26 0.17000E+01 0.60000E+01 0.78311E+00
ARIEXC: peak, lower, upper, distance 27 0.17000E+01 0.33000E+01 0.86116E+00
ARIEXC: peak, lower, upper, distance 29 0.20000E+01 0.58000E+01 0.84522E+00
ARIEXC: peak, lower, upper, distance 30 0.17000E+01 0.33000E+01 0.86168E+00
ARIEXC: peak, lower, upper, distance 31 0.17000E+01 0.33000E+01 0.86190E+00
ARIEXC: peak, lower, upper, distance 33 0.17000E+01 0.31000E+01 0.86071E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.60000E+01 0.80434E+00
ARIEXC: peak, lower, upper, distance 40 0.20000E+01 0.60000E+01 0.79040E+00
ARIEXC: peak, lower, upper, distance 41 0.16000E+01 0.28000E+01 0.83593E+00
ARIEXC: peak, lower, upper, distance 42 0.20000E+01 0.56000E+01 0.79607E+00
ARIEXC: peak, lower, upper, distance 43 0.18000E+01 0.60000E+01 0.86653E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.60000E+01 0.83757E+00
ARIEXC: peak, lower, upper, distance 45 0.19000E+01 0.60000E+01 0.77698E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.39000E+01 0.78808E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.39000E+01 0.83181E+00
ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.60000E+01 0.75227E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.75313E+00
ARIEXC: peak, lower, upper, distance 50 0.20000E+01 0.60000E+01 0.78136E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.60000E+01 0.73219E+00
ARIEXC: peak, lower, upper, distance 54 0.20000E+01 0.56000E+01 0.76141E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.85573E+00
ARIEXC: peak, lower, upper, distance 57 0.16000E+01 0.26000E+01 0.84467E+00
ARIEXC: peak, lower, upper, distance 59 0.13000E+01 0.60000E+01 0.78761E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.46000E+01 0.78173E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.60000E+01 0.76553E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.78474E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.60000E+01 0.80099E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.58000E+01 0.76891E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.58000E+01 0.77343E+00
ARIEXC: peak, lower, upper, distance 78 0.19000E+01 0.39000E+01 0.83371E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.60000E+01 0.76537E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.78617E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.60000E+01 0.77075E+00
COUNTV: 557 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_8.float opened.
ARIA> REVE ((segid " " and resid 1 and name HA1 ) OR ( segid " " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HB1 ) OR ( segid " " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 10 and name HB1 ) OR ( segid " " and resid 10 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HB1 ) OR ( segid " " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 12 and name HB1 ) OR ( segid " " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HE1 ) OR ( segid " " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HG1 ) OR ( segid " " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HG1 ) OR ( segid " " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 24 and name HB1 ) OR ( segid " " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HB1 ) OR ( segid " " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HG1 ) OR ( segid " " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HB1 ) OR ( segid " " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HG1 ) OR ( segid " " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 7.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:ww2_12.pdb" (string)
CNSsolve> display $file
PREVIT:ww2_12.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_12.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_12.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 668.28, 7.11335, 120.217, 46.0021, 186.528, 57.7883, 0, 117.467, 133.164, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 3.43747E-03,0.855678,0.964018,41.6664,0.165152,6.03568,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 4, 11, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:15-Jun-2010 19:58:49 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -1.608 -15.277 -6.928 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 -1.508 -16.855 -6.162 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww2_12.float" (string)
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
MISCOM: file exists
EVALUATE: symbol $QFLOATFILE set to TRUE (logical)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_12.float opened.
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HB1 ) OR ( segid " " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HB1 ) OR ( segid " " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HG1 ) OR ( segid " " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HE1 ) OR ( segid " " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 16 and name HB1 ) OR ( segid " " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HG1 ) OR ( segid " " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH21) OR ( segid " " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HB1 ) OR ( segid " " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 20 and name HB1 ) OR ( segid " " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HE1 ) OR ( segid " " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HE1 ) OR ( segid " " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HB1 ) OR ( segid " " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HG1 ) OR ( segid " " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HG1 ) OR ( segid " " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 251
AMBVAC: read in 630 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.41000E+01 0.87057E+00
ARIEXC: peak, lower, upper, distance 5 0.18000E+01 0.34000E+01 0.88287E+00
ARIEXC: peak, lower, upper, distance 6 0.18000E+01 0.34000E+01 0.86798E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.47000E+01 0.85050E+00
ARIEXC: peak, lower, upper, distance 8 0.16000E+01 0.28000E+01 0.88211E+00
ARIEXC: peak, lower, upper, distance 9 0.17000E+01 0.31000E+01 0.84212E+00
ARIEXC: peak, lower, upper, distance 10 0.18000E+01 0.40000E+01 0.82923E+00
ARIEXC: peak, lower, upper, distance 12 0.18000E+01 0.38000E+01 0.80206E+00
ARIEXC: peak, lower, upper, distance 15 0.18000E+01 0.38000E+01 0.83999E+00
ARIEXC: peak, lower, upper, distance 16 0.20000E+01 0.60000E+01 0.81266E+00
ARIEXC: peak, lower, upper, distance 17 0.20000E+01 0.56000E+01 0.83083E+00
ARIEXC: peak, lower, upper, distance 19 0.10000E+01 0.60000E+01 0.79228E+00
ARIEXC: peak, lower, upper, distance 20 0.20000E+01 0.58000E+01 0.76266E+00
ARIEXC: peak, lower, upper, distance 21 0.17000E+01 0.60000E+01 0.74108E+00
ARIEXC: peak, lower, upper, distance 22 0.15000E+01 0.60000E+01 0.76161E+00
ARIEXC: peak, lower, upper, distance 23 0.20000E+01 0.60000E+01 0.77513E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.60000E+01 0.79816E+00
ARIEXC: peak, lower, upper, distance 26 0.19000E+01 0.43000E+01 0.83659E+00
ARIEXC: peak, lower, upper, distance 27 0.19000E+01 0.51000E+01 0.80320E+00
ARIEXC: peak, lower, upper, distance 28 0.17000E+01 0.33000E+01 0.85097E+00
ARIEXC: peak, lower, upper, distance 29 0.19000E+01 0.53000E+01 0.79619E+00
ARIEXC: peak, lower, upper, distance 30 0.19000E+01 0.45000E+01 0.83926E+00
ARIEXC: peak, lower, upper, distance 31 0.19000E+01 0.60000E+01 0.79753E+00
ARIEXC: peak, lower, upper, distance 32 0.18000E+01 0.34000E+01 0.86312E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.50000E+01 0.86358E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.60000E+01 0.77532E+00
ARIEXC: peak, lower, upper, distance 35 0.14000E+01 0.22000E+01 0.90984E+00
ARIEXC: peak, lower, upper, distance 37 0.18000E+01 0.60000E+01 0.74385E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.54000E+01 0.82266E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79820E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.60000E+01 0.74492E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.60000E+01 0.75527E+00
ARIEXC: peak, lower, upper, distance 44 0.17000E+01 0.31000E+01 0.83507E+00
ARIEXC: peak, lower, upper, distance 45 0.18000E+01 0.34000E+01 0.88415E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.49000E+01 0.87496E+00
ARIEXC: peak, lower, upper, distance 48 0.20000E+01 0.60000E+01 0.83165E+00
ARIEXC: peak, lower, upper, distance 50 0.18000E+01 0.60000E+01 0.83587E+00
ARIEXC: peak, lower, upper, distance 51 0.20000E+01 0.60000E+01 0.86533E+00
ARIEXC: peak, lower, upper, distance 52 0.20000E+01 0.52000E+01 0.81540E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.48000E+01 0.82587E+00
ARIEXC: peak, lower, upper, distance 54 0.18000E+01 0.60000E+01 0.73804E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.60000E+01 0.77838E+00
ARIEXC: peak, lower, upper, distance 60 0.20000E+01 0.56000E+01 0.81435E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.60000E+01 0.83725E+00
ARIEXC: peak, lower, upper, distance 62 0.18000E+01 0.38000E+01 0.85973E+00
ARIEXC: peak, lower, upper, distance 63 0.18000E+01 0.36000E+01 0.83190E+00
ARIEXC: peak, lower, upper, distance 64 0.19000E+01 0.60000E+01 0.78629E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.58000E+01 0.86261E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.80612E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.60000E+01 0.82302E+00
ARIEXC: peak, lower, upper, distance 68 0.19000E+01 0.53000E+01 0.84349E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.58000E+01 0.78762E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.50000E+01 0.86032E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.75344E+00
ARIEXC: peak, lower, upper, distance 72 0.20000E+01 0.52000E+01 0.76415E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.49000E+01 0.82689E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.41000E+01 0.79490E+00
ARIEXC: peak, lower, upper, distance 77 0.19000E+01 0.43000E+01 0.83301E+00
ARIEXC: peak, lower, upper, distance 78 0.20000E+01 0.58000E+01 0.82206E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.60000E+01 0.74116E+00
ARIEXC: peak, lower, upper, distance 83 0.17000E+01 0.31000E+01 0.89377E+00
ARIEXC: peak, lower, upper, distance 84 0.19000E+01 0.60000E+01 0.81905E+00
ARIEXC: peak, lower, upper, distance 86 0.17000E+01 0.60000E+01 0.75992E+00
ARIEXC: peak, lower, upper, distance 88 0.17000E+01 0.31000E+01 0.88115E+00
ARIEXC: peak, lower, upper, distance 89 0.20000E+01 0.56000E+01 0.83560E+00
ARIEXC: peak, lower, upper, distance 90 0.19000E+01 0.41000E+01 0.82705E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.77897E+00
ARIEXC: peak, lower, upper, distance 92 0.16000E+01 0.30000E+01 0.83320E+00
ARIEXC: peak, lower, upper, distance 93 0.18000E+01 0.60000E+01 0.76350E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.85606E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.85752E+00
ARIEXC: peak, lower, upper, distance 103 0.14000E+01 0.22000E+01 0.91026E+00
ARIEXC: peak, lower, upper, distance 105 0.19000E+01 0.60000E+01 0.80518E+00
ARIEXC: peak, lower, upper, distance 106 0.20000E+01 0.60000E+01 0.85061E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.54000E+01 0.85789E+00
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ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.60000E+01 0.84861E+00
ARIEXC: peak, lower, upper, distance 110 0.19000E+01 0.43000E+01 0.79999E+00
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ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.46000E+01 0.84701E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.40000E+01 0.78357E+00
ARIEXC: peak, lower, upper, distance 117 0.18000E+01 0.60000E+01 0.82204E+00
ARIEXC: peak, lower, upper, distance 118 0.19000E+01 0.41000E+01 0.87803E+00
ARIEXC: peak, lower, upper, distance 119 0.18000E+01 0.38000E+01 0.85593E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.35000E+01 0.83247E+00
ARIEXC: peak, lower, upper, distance 123 0.19000E+01 0.45000E+01 0.82069E+00
ARIEXC: peak, lower, upper, distance 128 0.20000E+01 0.60000E+01 0.75393E+00
ARIEXC: peak, lower, upper, distance 129 0.19000E+01 0.47000E+01 0.76656E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.56000E+01 0.73480E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.52000E+01 0.83195E+00
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ARIEXC: peak, lower, upper, distance 53 0.19000E+01 0.47000E+01 0.83301E+00
ARIEXC: peak, lower, upper, distance 54 0.17000E+01 0.31000E+01 0.89377E+00
ARIEXC: peak, lower, upper, distance 55 0.19000E+01 0.47000E+01 0.85303E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.83544E+00
ARIEXC: peak, lower, upper, distance 59 0.19000E+01 0.47000E+01 0.82587E+00
ARIEXC: peak, lower, upper, distance 60 0.17000E+01 0.60000E+01 0.80127E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.48000E+01 0.81540E+00
ARIEXC: peak, lower, upper, distance 62 0.16000E+01 0.28000E+01 0.85097E+00
ARIEXC: peak, lower, upper, distance 63 0.20000E+01 0.48000E+01 0.80320E+00
ARIEXC: peak, lower, upper, distance 64 0.17000E+01 0.33000E+01 0.83679E+00
ARIEXC: peak, lower, upper, distance 65 0.20000E+01 0.60000E+01 0.73698E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.47000E+01 0.90251E+00
ARIEXC: peak, lower, upper, distance 67 0.18000E+01 0.36000E+01 0.83616E+00
ARIEXC: peak, lower, upper, distance 68 0.18000E+01 0.38000E+01 0.79877E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.31000E+01 0.81773E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.84363E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.86905E+00
ARIEXC: peak, lower, upper, distance 72 0.16000E+01 0.30000E+01 0.87058E+00
ARIEXC: peak, lower, upper, distance 73 0.15000E+01 0.25000E+01 0.88287E+00
ARIEXC: peak, lower, upper, distance 74 0.19000E+01 0.45000E+01 0.83533E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.60000E+01 0.78762E+00
ARIEXC: peak, lower, upper, distance 76 0.18000E+01 0.38000E+01 0.82987E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.60000E+01 0.83725E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86798E+00
ARIEXC: peak, lower, upper, distance 79 0.19000E+01 0.39000E+01 0.80612E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.56000E+01 0.86032E+00
ARIEXC: peak, lower, upper, distance 81 0.20000E+01 0.52000E+01 0.84313E+00
ARIEXC: peak, lower, upper, distance 82 0.16000E+01 0.60000E+01 0.76275E+00
ARIEXC: peak, lower, upper, distance 83 0.18000E+01 0.38000E+01 0.83697E+00
ARIEXC: peak, lower, upper, distance 84 0.17000E+01 0.31000E+01 0.82923E+00
ARIEXC: peak, lower, upper, distance 85 0.16000E+01 0.26000E+01 0.86552E+00
ARIEXC: peak, lower, upper, distance 86 0.19000E+01 0.49000E+01 0.80756E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.60000E+01 0.85316E+00
ARIEXC: peak, lower, upper, distance 88 0.20000E+01 0.60000E+01 0.78136E+00
ARIEXC: peak, lower, upper, distance 89 0.19000E+01 0.45000E+01 0.87496E+00
ARIEXC: peak, lower, upper, distance 90 0.20000E+01 0.58000E+01 0.83049E+00
ARIEXC: peak, lower, upper, distance 91 0.17000E+01 0.31000E+01 0.87239E+00
ARIEXC: peak, lower, upper, distance 92 0.18000E+01 0.40000E+01 0.80159E+00
ARIEXC: peak, lower, upper, distance 93 0.19000E+01 0.60000E+01 0.83448E+00
ARIEXC: peak, lower, upper, distance 94 0.20000E+01 0.60000E+01 0.75769E+00
ARIEXC: peak, lower, upper, distance 95 0.20000E+01 0.60000E+01 0.74232E+00
ARIEXC: peak, lower, upper, distance 96 0.19000E+01 0.60000E+01 0.78093E+00
ARIEXC: peak, lower, upper, distance 97 0.20000E+01 0.52000E+01 0.82725E+00
ARIEXC: peak, lower, upper, distance 98 0.16000E+01 0.26000E+01 0.88211E+00
ARIEXC: peak, lower, upper, distance 99 0.20000E+01 0.46000E+01 0.83492E+00
ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.45000E+01 0.78184E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.60000E+01 0.80736E+00
ARIEXC: peak, lower, upper, distance 102 0.20000E+01 0.60000E+01 0.78546E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.60000E+01 0.86470E+00
ARIEXC: peak, lower, upper, distance 104 0.20000E+01 0.60000E+01 0.78388E+00
ARIEXC: peak, lower, upper, distance 105 0.16000E+01 0.28000E+01 0.87736E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.80988E+00
ARIEXC: peak, lower, upper, distance 108 0.19000E+01 0.45000E+01 0.83051E+00
ARIEXC: peak, lower, upper, distance 109 0.20000E+01 0.52000E+01 0.80547E+00
ARIEXC: peak, lower, upper, distance 111 0.19000E+01 0.43000E+01 0.83617E+00
ARIEXC: peak, lower, upper, distance 112 0.20000E+01 0.60000E+01 0.83083E+00
ARIEXC: peak, lower, upper, distance 113 0.18000E+01 0.38000E+01 0.83718E+00
ARIEXC: peak, lower, upper, distance 114 0.19000E+01 0.43000E+01 0.88598E+00
ARIEXC: peak, lower, upper, distance 116 0.18000E+01 0.34000E+01 0.80946E+00
ARIEXC: peak, lower, upper, distance 117 0.20000E+01 0.60000E+01 0.81917E+00
ARIEXC: peak, lower, upper, distance 119 0.20000E+01 0.52000E+01 0.88115E+00
ARIEXC: peak, lower, upper, distance 121 0.20000E+01 0.60000E+01 0.77708E+00
ARIEXC: peak, lower, upper, distance 122 0.18000E+01 0.38000E+01 0.83588E+00
ARIEXC: peak, lower, upper, distance 123 0.17000E+01 0.31000E+01 0.84864E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.60000E+01 0.78721E+00
ARIEXC: peak, lower, upper, distance 125 0.20000E+01 0.58000E+01 0.79269E+00
ARIEXC: peak, lower, upper, distance 126 0.18000E+01 0.36000E+01 0.84682E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.41000E+01 0.86192E+00
ARIEXC: peak, lower, upper, distance 128 0.18000E+01 0.36000E+01 0.88346E+00
ARIEXC: peak, lower, upper, distance 130 0.16000E+01 0.30000E+01 0.83622E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.43000E+01 0.80518E+00
ARIEXC: peak, lower, upper, distance 132 0.19000E+01 0.47000E+01 0.85061E+00
ARIEXC: peak, lower, upper, distance 134 0.17000E+01 0.33000E+01 0.86534E+00
ARIEXC: peak, lower, upper, distance 135 0.19000E+01 0.60000E+01 0.79872E+00
ARIEXC: peak, lower, upper, distance 136 0.20000E+01 0.60000E+01 0.84054E+00
ARIEXC: peak, lower, upper, distance 137 0.17000E+01 0.31000E+01 0.87792E+00
ARIEXC: peak, lower, upper, distance 138 0.17000E+01 0.35000E+01 0.83663E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.45000E+01 0.81344E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.34000E+01 0.85442E+00
ARIEXC: peak, lower, upper, distance 3 0.19000E+01 0.43000E+01 0.87871E+00
ARIEXC: peak, lower, upper, distance 4 0.19000E+01 0.39000E+01 0.83926E+00
ARIEXC: peak, lower, upper, distance 5 0.20000E+01 0.60000E+01 0.79753E+00
ARIEXC: peak, lower, upper, distance 6 0.19000E+01 0.60000E+01 0.74147E+00
ARIEXC: peak, lower, upper, distance 7 0.19000E+01 0.51000E+01 0.85837E+00
ARIEXC: peak, lower, upper, distance 8 0.20000E+01 0.48000E+01 0.78628E+00
ARIEXC: peak, lower, upper, distance 9 0.20000E+01 0.58000E+01 0.80436E+00
ARIEXC: peak, lower, upper, distance 10 0.20000E+01 0.60000E+01 0.76708E+00
ARIEXC: peak, lower, upper, distance 11 0.20000E+01 0.58000E+01 0.75761E+00
ARIEXC: peak, lower, upper, distance 12 0.19000E+01 0.41000E+01 0.79999E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.48000E+01 0.84861E+00
ARIEXC: peak, lower, upper, distance 14 0.20000E+01 0.56000E+01 0.77328E+00
ARIEXC: peak, lower, upper, distance 16 0.18000E+01 0.38000E+01 0.85407E+00
ARIEXC: peak, lower, upper, distance 17 0.18000E+01 0.40000E+01 0.84121E+00
ARIEXC: peak, lower, upper, distance 18 0.17000E+01 0.60000E+01 0.77649E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.47000E+01 0.84072E+00
ARIEXC: peak, lower, upper, distance 22 0.19000E+01 0.60000E+01 0.77151E+00
ARIEXC: peak, lower, upper, distance 25 0.20000E+01 0.48000E+01 0.82990E+00
ARIEXC: peak, lower, upper, distance 26 0.17000E+01 0.60000E+01 0.80138E+00
ARIEXC: peak, lower, upper, distance 27 0.17000E+01 0.33000E+01 0.86086E+00
ARIEXC: peak, lower, upper, distance 29 0.20000E+01 0.58000E+01 0.80602E+00
ARIEXC: peak, lower, upper, distance 30 0.17000E+01 0.33000E+01 0.86176E+00
ARIEXC: peak, lower, upper, distance 31 0.17000E+01 0.33000E+01 0.86198E+00
ARIEXC: peak, lower, upper, distance 33 0.17000E+01 0.31000E+01 0.86066E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.60000E+01 0.78256E+00
ARIEXC: peak, lower, upper, distance 40 0.20000E+01 0.60000E+01 0.79619E+00
ARIEXC: peak, lower, upper, distance 41 0.16000E+01 0.28000E+01 0.86312E+00
ARIEXC: peak, lower, upper, distance 42 0.20000E+01 0.56000E+01 0.79184E+00
ARIEXC: peak, lower, upper, distance 43 0.18000E+01 0.60000E+01 0.85789E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.60000E+01 0.81258E+00
ARIEXC: peak, lower, upper, distance 45 0.19000E+01 0.60000E+01 0.76571E+00
ARIEXC: peak, lower, upper, distance 46 0.19000E+01 0.39000E+01 0.84834E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.39000E+01 0.84182E+00
ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.60000E+01 0.76174E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.74182E+00
ARIEXC: peak, lower, upper, distance 50 0.20000E+01 0.60000E+01 0.83886E+00
ARIEXC: peak, lower, upper, distance 53 0.20000E+01 0.60000E+01 0.75574E+00
ARIEXC: peak, lower, upper, distance 54 0.20000E+01 0.56000E+01 0.90315E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.85156E+00
ARIEXC: peak, lower, upper, distance 57 0.16000E+01 0.26000E+01 0.84475E+00
ARIEXC: peak, lower, upper, distance 59 0.13000E+01 0.60000E+01 0.78739E+00
ARIEXC: peak, lower, upper, distance 61 0.20000E+01 0.46000E+01 0.77848E+00
ARIEXC: peak, lower, upper, distance 69 0.20000E+01 0.60000E+01 0.73901E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.54000E+01 0.77967E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.60000E+01 0.82705E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.58000E+01 0.85059E+00
ARIEXC: peak, lower, upper, distance 77 0.20000E+01 0.58000E+01 0.80866E+00
ARIEXC: peak, lower, upper, distance 78 0.19000E+01 0.39000E+01 0.84928E+00
ARIEXC: peak, lower, upper, distance 80 0.20000E+01 0.60000E+01 0.76514E+00
ARIEXC: peak, lower, upper, distance 91 0.20000E+01 0.60000E+01 0.77392E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.60000E+01 0.76009E+00
COUNTV: 557 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/ww2_12.float opened.
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 8 and name HB1 ) OR ( segid " " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 9 and name HA1 ) OR ( segid " " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HB1 ) OR ( segid " " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 11 and name HG1 ) OR ( segid " " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HG1 ) OR ( segid " " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 13 and name HE1 ) OR ( segid " " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 16 and name HB1 ) OR ( segid " " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HG1 ) OR ( segid " " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 17 and name HH21) OR ( segid " " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 19 and name HB1 ) OR ( segid " " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 20 and name HB1 ) OR ( segid " " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 26 and name HD21) OR ( segid " " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 28 and name HE1 ) OR ( segid " " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HD1 ) OR ( segid " " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 34 and name HE1 ) OR ( segid " " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HB1 ) OR ( segid " " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HG1 ) OR ( segid " " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 35 and name HD1 ) OR ( segid " " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 37 and name HG1 ) OR ( segid " " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> REVE ((segid " " and resid 38 and name HB1 ) OR ( segid " " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 593
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 8.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as false
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
CNSsolve> display $file
CNSsolve> coor init end
CNSsolve> if ($file ne "") then
CNSsolve> coor @@$file
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result)
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
CNSsolve> aria
CNSsolve> analyse_restraints aver end
CNSsolve> countvio threshold $Iterations.violtoler end
CNSsolve> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
CNSsolve>end loop main
CNSsolve>
CNSsolve>! list violated restraints
CNSsolve>aria countvio list DIST $Iterations.violratio end end
CNSsolve>! compare noe tables and remove double entries
CNSsolve>aria analyse_restraints cutoff 1000 level 1.01 check * end end
Duplicate restraint removed (1): 1 4 420 1
Duplicate restraint removed (1): 2 5 482 73
Duplicate restraint removed (1): 3 6 487 78
Duplicate restraint removed (1): 4 7 463 52
Duplicate restraint removed (1): 5 8 507 98
Duplicate restraint removed (1): 6 9 439 25
Duplicate restraint removed (1): 7 10 493 84
Duplicate restraint removed (1): 9 15 424 5
Duplicate restraint removed (2): 11 17 519 112
Duplicate restraint removed (1): 20 27 472 63
Duplicate restraint removed (1): 21 28 471 62
Duplicate restraint removed (2): 22 29 570 40
Duplicate restraint removed (1): 23 30 544 4
Duplicate restraint removed (1): 24 31 545 5
Duplicate restraint removed (1): 25 32 571 41
Duplicate restraint removed (1): 36 46 498 89
Duplicate restraint removed (1): 38 50 430 12
Duplicate restraint removed (1): 39 51 431 13
Duplicate restraint removed (1): 40 52 470 61
Duplicate restraint removed (2): 41 53 468 59
Duplicate restraint removed (1): 45 61 486 77
Duplicate restraint removed (1): 50 66 488 79
Duplicate restraint removed (2): 53 69 484 75
Duplicate restraint removed (2): 54 70 489 80
Duplicate restraint removed (2): 55 71 596 90
Duplicate restraint removed (2): 59 77 464 53
Duplicate restraint removed (2): 62 83 465 54
Duplicate restraint removed (2): 65 88 524 119
Duplicate restraint removed (2): 66 89 462 51
Duplicate restraint removed (2): 67 90 590 72
Duplicate restraint removed (1): 71 95 446 34
Duplicate restraint removed (1): 72 96 447 35
Duplicate restraint removed (1): 77 105 534 131
Duplicate restraint removed (1): 78 106 535 132
Duplicate restraint removed (2): 79 107 573 43
Duplicate restraint removed (2): 80 108 572 42
Duplicate restraint removed (1): 81 109 553 13
Duplicate restraint removed (1): 82 110 552 12
Duplicate restraint removed (1): 91 123 454 42
Duplicate restraint removed (2): 102 140 499 90
Duplicate restraint removed (1): 103 141 501 92
Duplicate restraint removed (1): 105 147 530 126
Duplicate restraint removed (1): 106 149 575 45
Duplicate restraint removed (1): 108 153 581 53
Duplicate restraint removed (1): 113 163 492 83
Duplicate restraint removed (1): 119 170 494 85
Duplicate restraint removed (1): 120 171 495 86
Duplicate restraint removed (2): 139 195 497 88
Duplicate restraint removed (2): 144 208 502 93
Duplicate restraint removed (2): 145 209 496 87
Duplicate restraint removed (1): 149 219 517 109
Duplicate restraint removed (2): 150 221 438 22
Duplicate restraint removed (1): 152 226 514 105
Duplicate restraint removed (1): 154 228 440 26
Duplicate restraint removed (1): 165 243 594 78
Duplicate restraint removed (1): 166 244 587 61
Duplicate restraint removed (2): 167 245 560 24
Duplicate restraint removed (1): 168 246 593 77
Duplicate restraint removed (2): 169 247 516 108
Duplicate restraint removed (1): 172 251 460 49
Duplicate restraint removed (1): 173 252 475 66
Duplicate restraint removed (2): 177 258 458 47
Duplicate restraint removed (1): 178 259 577 47
Duplicate restraint removed (1): 189 272 450 38
Duplicate restraint removed (1): 196 290 449 37
Duplicate restraint removed (1): 199 294 451 39
Duplicate restraint removed (2): 200 297 564 29
Duplicate restraint removed (1): 204 302 522 116
Duplicate restraint removed (2): 210 309 436 20
Duplicate restraint removed (1): 220 325 528 124
Duplicate restraint removed (1): 224 329 529 125
Duplicate restraint removed (1): 229 338 532 128
Duplicate restraint removed (1): 230 339 526 122
Duplicate restraint removed (1): 234 343 527 123
Duplicate restraint removed (1): 241 353 481 72
Duplicate restraint removed (1): 242 354 433 16
Duplicate restraint removed (2): 252 371 508 99
Duplicate restraint removed (2): 259 378 510 101
Duplicate restraint removed (1): 260 379 437 21
Duplicate restraint removed (1): 279 409 539 137
Duplicate restraint removed (2): 287 422 455 43
Duplicate restraint removed (2): 298 440 483 74
Duplicate restraint removed (1): 300 442 589 71
Duplicate restraint removed (1): 301 443 597 91
Duplicate restraint removed (2): 305 450 429 11
Duplicate restraint removed (2): 306 451 469 60
Duplicate restraint removed (2): 326 480 546 6
Duplicate restraint removed (2): 347 514 547 7
Duplicate restraint removed (1): 348 515 548 8
Duplicate restraint removed (1): 352 519 421 2
Duplicate restraint removed (1): 365 541 500 91
Duplicate restraint removed (2): 380 561 473 64
Duplicate restraint removed (1): 385 568 476 67
Duplicate restraint removed (1): 386 570 477 68
Duplicate restraint removed (1): 391 576 478 69
Duplicate restraint removed (1): 401 589 520 113
Duplicate restraint removed (1): 404 594 521 114
Duplicate restraint removed (2): 405 595 549 9
Duplicate restraint removed (2): 406 596 550 10
Duplicate restraint removed (1): 408 598 540 138
Duplicate restraint removed (2): 415 607 503 94
CNSsolve>
CNSsolve>evaluate ($file = "NEWIT:unambig.tbl")
EVALUATE: symbol $FILE set to "NEWIT:unambig.tbl" (string)
CNSsolve>set print $file end
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/finaldata/unambig.tbl opened.
CNSsolve>aria analyse_restraints
ANALyse_restraints> mode intra
ANALyse_restraints> minn 1 maxn 1
ANALyse_restraints> cutoff 1000
ANALyse_restraints> level 1.01
ANALyse_restraints> or-restraint *
ANALyse_restraints>end end
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CNSsolve>
CNSsolve>
CNSsolve>evaluate ($file = "NEWIT:ambig.tbl")
EVALUATE: symbol $FILE set to "NEWIT:ambig.tbl" (string)
CNSsolve>set print $file end
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/finaldata/ambig.tbl opened.
CNSsolve>aria analyse_restraints
ANALyse_restraints> mode intra
ANALyse_restraints> minn 2 maxn $iterations.maxn
ANALyse_restraints> cutoff 1000
ANALyse_restraints> level 1.01
ANALyse_restraints> or-restraint *
ANALyse_restraints>end end
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CNSsolve>
CNSsolve>
CNSsolve>evaluate ($file = "NEWIT:merged.list")
EVALUATE: symbol $FILE set to "NEWIT:merged.list" (string)
CNSsolve>set print $file end
ASSFIL: file /usr/lab/people/fkieken/ww2/run12/structures/it8/finaldata/merged.list opened.
CNSsolve>aria analyse_restraints
ANALyse_restraints> mode intra
ANALyse_restraints> minn 1 maxn $iterations.maxn
ANALyse_restraints> cutoff 1000
ANALyse_restraints> level 1.01
ANALyse_restraints> list *
ANALyse_restraints>end end
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CHPR: d^-6, int 0.92200E-02 0.92200E-02 0.30000E+01
CNSsolve>
CNSsolve>
CNSsolve>stop
HEAP: maximum use = 18059288 current use = 0 bytes
HEAP: maximum overhead = 464 current overhead = 64 bytes
============================================================
Maximum dynamic memory allocation: 18059288 bytes
Maximum dynamic memory overhead: 464 bytes
Program started at: 20:08:42 on 15-Jun-2010
Program stopped at: 20:10:44 on 15-Jun-2010
CPU time used: 121.9500 seconds
============================================================
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