NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
599779 |
2n8t   |
25865 | 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: 12:41:03 on 03-Sep-2015
============================================================
FFT3C: Using FFTPACK4.1
CNSsolve>!$Revision: 1.2 $
CNSsolve>!$Date: 2016/02/16 21:17:07 $
CNSsolve>!$RCSfile: rcsb104566.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/wwsp2_15/run973/protocols/initialize.cns opened.
CNSsolve>!$Revision: 1.2 $
CNSsolve>!$Date: 2016/02/16 21:17:07 $
CNSsolve>!$RCSfile: rcsb104566.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/wwsp2_15/run973/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/wwsp2_15/run973/run.cns opened.
CNSsolve>!$Revision: 1.2 $
CNSsolve>!$Date: 2016/02/16 21:17:07 $
CNSsolve>!$RCSfile: rcsb104566.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=$Data; )
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/protocols/flags_new.cns opened.
CNSsolve>!$Revision: 1.2 $
CNSsolve>!$Date: 2016/02/16 21:17:07 $
CNSsolve>!$RCSfile: rcsb104566.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 $STRUCTUREFILE set to "RUN:begin/wwsp2_15.psf" (string)
CNSsolve> structure @@$structurefile end
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/begin/wwsp2_15.psf opened.
STRUcture>data_cns_mtf
REMARKS FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/begin/wwsp2_15.psf"
REMARKS file parallhdg.pro version 4.02 date 25-Sep-96
REMARKS for file topallhdg.pro version 4.01 date 29-Jul-96
REMARKS Geometric energy function parameters for distance geometry and
REMARKS simulated annealing.
REMARKS Author: Michael Nilges, EMBL Heidelberg
REMARKS last modified: 27-Mar-1997
REMARKS DATE:03-Sep-2015 11:38:46 created by user: fkieken
REMARKS VERSION:1.1
Status of internal molecular topology database:
-> NATOM= 811(MAXA= 40000) NBOND= 824(MAXB= 40000)
-> NTHETA= 1493(MAXT= 80000) NGRP= 57(MAXGRP= 40000)
-> NPHI= 1173(MAXP= 80000) NIMPHI= 429(MAXIMP= 40000)
-> NNB= 138(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 $TEMPLATEFILE set to "RUN:begin/wwsp2_15_template.pdb" (string)
CNSsolve>coor @@$templatefile
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/begin/wwsp2_15_template.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/begin/wwsp2_15_templ"
COOR>REMARK produced by nmr/generate_template.inp
COOR>REMARK DATE:03-Sep-2015 11:38:54 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 13.040 -1.669 0.064 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 11.765 -2.879 0.051 1.00 0.00 A
CNSsolve>delete selection=(not known) end
SELRPN: 0 atoms have been selected out of 811
Status of internal molecular topology database:
-> NATOM= 811(MAXA= 40000) NBOND= 824(MAXB= 40000)
-> NTHETA= 1493(MAXT= 80000) NGRP= 57(MAXGRP= 40000)
-> NPHI= 1173(MAXP= 80000) NIMPHI= 429(MAXIMP= 40000)
-> NNB= 138(MAXNB= 40000)
CNSsolve>delete selection=(resname ANI) end
SELRPN: 0 atoms have been selected out of 811
Status of internal molecular topology database:
-> NATOM= 811(MAXA= 40000) NBOND= 824(MAXB= 40000)
-> NTHETA= 1493(MAXT= 80000) NGRP= 57(MAXGRP= 40000)
-> NPHI= 1173(MAXP= 80000) NIMPHI= 429(MAXIMP= 40000)
-> NNB= 138(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 $PROT_PAR_FILE set to "RUN:toppar/phospho53.param" (string)
CNSsolve> parameter @@$prot_par_file end
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/toppar/phospho53.param 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: 1
reading restraint 2
restraint successfully read: 1
reading restraint 3
restraint successfully read: 2
reading restraint 4
restraint successfully read: 3
reading restraint 5
restraint successfully read: 4
reading restraint 6
restraint successfully read: 5
reading restraint 7
restraint successfully read: 9
reading restraint 8
restraint successfully read: 10
reading restraint 9
restraint successfully read: 11
reading restraint 10
restraint successfully read: 12
reading restraint 11
restraint successfully read: 15
reading restraint 12
restraint successfully read: 16
reading restraint 13
restraint successfully read: 17
reading restraint 14
restraint successfully read: 18
reading restraint 15
restraint successfully read: 19
reading restraint 16
restraint successfully read: 20
reading restraint 17
restraint successfully read: 25
reading restraint 18
restraint successfully read: 27
reading restraint 19
restraint successfully read: 28
reading restraint 20
restraint successfully read: 29
reading restraint 21
restraint successfully read: 31
reading restraint 22
restraint successfully read: 32
reading restraint 23
restraint successfully read: 33
reading restraint 24
restraint successfully read: 34
reading restraint 25
restraint successfully read: 35
reading restraint 26
restraint successfully read: 36
reading restraint 27
restraint successfully read: 37
reading restraint 28
restraint successfully read: 38
reading restraint 29
restraint successfully read: 39
reading restraint 30
restraint successfully read: 40
reading restraint 31
restraint successfully read: 41
reading restraint 32
restraint successfully read: 42
reading restraint 33
restraint successfully read: 44
reading restraint 34
restraint successfully read: 45
reading restraint 35
restraint successfully read: 46
reading restraint 36
restraint successfully read: 49
reading restraint 37
restraint successfully read: 50
reading restraint 38
restraint successfully read: 52
reading restraint 39
restraint successfully read: 53
reading restraint 40
restraint successfully read: 54
reading restraint 41
restraint successfully read: 55
reading restraint 42
restraint successfully read: 56
reading restraint 43
restraint successfully read: 57
reading restraint 44
restraint successfully read: 58
reading restraint 45
restraint successfully read: 59
reading restraint 46
restraint successfully read: 61
reading restraint 47
restraint successfully read: 62
reading restraint 48
restraint successfully read: 63
reading restraint 49
restraint successfully read: 64
reading restraint 50
restraint successfully read: 65
reading restraint 51
restraint successfully read: 66
reading restraint 52
restraint successfully read: 67
reading restraint 53
restraint successfully read: 68
reading restraint 54
restraint successfully read: 69
reading restraint 55
restraint successfully read: 70
reading restraint 56
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reading restraint 452
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reading restraint 464
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reading restraint 465
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reading restraint 478
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reading restraint 479
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reading restraint 480
restraint successfully read: 2690
reading restraint 481
restraint successfully read: 2760
reading restraint 482
restraint successfully read: 2770
reading restraint 483
restraint successfully read: 3870
reading restraint 484
restraint successfully read: 4020
reading restraint 485
restraint successfully read: 4120
reading restraint 486
restraint successfully read: 4160
reading restraint 487
restraint successfully read: 5100
reading restraint 488
restraint successfully read: 5170
reading restraint 489
restraint successfully read: 5290
reading restraint 490
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reading restraint 491
restraint successfully read: 5400
reading restraint 492
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reading restraint 493
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reading restraint 494
restraint successfully read: 6080
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 495
restraint successfully read: 1
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restraint successfully read: 2
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reading restraint 500
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reading restraint 522
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reading restraint 524
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reading restraint 525
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reading restraint 526
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reading restraint 527
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reading restraint 528
restraint successfully read: 45
reading restraint 529
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reading restraint 530
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reading restraint 531
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reading restraint 532
restraint successfully read: 50
reading restraint 533
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reading restraint 534
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reading restraint 535
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reading restraint 536
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reading restraint 537
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reading restraint 538
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reading restraint 539
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reading restraint 541
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reading restraint 543
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reading restraint 544
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reading restraint 545
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reading restraint 546
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reading restraint 547
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reading restraint 548
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reading restraint 549
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reading restraint 550
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reading restraint 551
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reading restraint 552
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reading restraint 553
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reading restraint 554
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reading restraint 555
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reading restraint 556
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reading restraint 557
restraint successfully read: 81
reading restraint 558
restraint successfully read: 82
reading restraint 559
restraint successfully read: 83
reading restraint 560
restraint successfully read: 84
reading restraint 561
restraint successfully read: 85
reading restraint 562
restraint successfully read: 86
reading restraint 563
restraint successfully read: 88
reading restraint 564
restraint successfully read: 89
reading restraint 565
restraint successfully read: 90
reading restraint 566
restraint successfully read: 92
reading restraint 567
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reading restraint 568
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reading restraint 569
restraint successfully read: 96
reading restraint 570
restraint successfully read: 97
reading restraint 571
restraint successfully read: 98
reading restraint 572
restraint successfully read: 99
reading restraint 573
restraint successfully read: 100
reading restraint 574
restraint successfully read: 101
reading restraint 575
restraint successfully read: 103
reading restraint 576
restraint successfully read: 104
reading restraint 577
restraint successfully read: 105
reading restraint 578
restraint successfully read: 106
reading restraint 579
restraint successfully read: 107
reading restraint 580
restraint successfully read: 108
reading restraint 581
restraint successfully read: 109
reading restraint 582
restraint successfully read: 110
reading restraint 583
restraint successfully read: 111
reading restraint 584
restraint successfully read: 112
reading restraint 585
restraint successfully read: 113
reading restraint 586
restraint successfully read: 115
reading restraint 587
restraint successfully read: 117
reading restraint 588
restraint successfully read: 118
reading restraint 589
restraint successfully read: 119
reading restraint 590
restraint successfully read: 120
reading restraint 591
restraint successfully read: 121
reading restraint 592
restraint successfully read: 122
reading restraint 593
restraint successfully read: 125
reading restraint 594
restraint successfully read: 126
reading restraint 595
restraint successfully read: 127
reading restraint 596
restraint successfully read: 128
reading restraint 597
restraint successfully read: 129
reading restraint 598
restraint successfully read: 130
reading restraint 599
restraint successfully read: 131
reading restraint 600
restraint successfully read: 132
reading restraint 601
restraint successfully read: 134
reading restraint 602
restraint successfully read: 135
reading restraint 603
restraint successfully read: 136
reading restraint 604
restraint successfully read: 137
reading restraint 605
restraint successfully read: 138
reading restraint 606
restraint successfully read: 139
reading restraint 607
restraint successfully read: 140
reading restraint 608
restraint successfully read: 142
reading restraint 609
restraint successfully read: 145
reading restraint 610
restraint successfully read: 146
reading restraint 611
restraint successfully read: 147
reading restraint 612
restraint successfully read: 148
reading restraint 613
restraint successfully read: 149
reading restraint 614
restraint successfully read: 150
reading restraint 615
restraint successfully read: 152
reading restraint 616
restraint successfully read: 153
reading restraint 617
restraint successfully read: 154
reading restraint 618
restraint successfully read: 155
reading restraint 619
restraint successfully read: 158
reading restraint 620
restraint successfully read: 159
reading restraint 621
restraint successfully read: 160
reading restraint 622
restraint successfully read: 161
reading restraint 623
restraint successfully read: 163
reading restraint 624
restraint successfully read: 164
reading restraint 625
restraint successfully read: 167
reading restraint 626
restraint successfully read: 170
reading restraint 627
restraint successfully read: 171
reading restraint 628
restraint successfully read: 172
reading restraint 629
restraint successfully read: 173
reading restraint 630
restraint successfully read: 176
reading restraint 631
restraint successfully read: 177
reading restraint 632
restraint successfully read: 178
reading restraint 633
restraint successfully read: 179
reading restraint 634
restraint successfully read: 180
reading restraint 635
restraint successfully read: 182
reading restraint 636
restraint successfully read: 183
reading restraint 637
restraint successfully read: 184
reading restraint 638
restraint successfully read: 185
reading restraint 639
restraint successfully read: 186
reading restraint 640
restraint successfully read: 187
reading restraint 641
restraint successfully read: 188
reading restraint 642
restraint successfully read: 189
reading restraint 643
restraint successfully read: 190
reading restraint 644
restraint successfully read: 191
reading restraint 645
restraint successfully read: 192
reading restraint 646
restraint successfully read: 193
reading restraint 647
restraint successfully read: 194
reading restraint 648
restraint successfully read: 196
reading restraint 649
restraint successfully read: 197
reading restraint 650
restraint successfully read: 198
reading restraint 651
restraint successfully read: 202
reading restraint 652
restraint successfully read: 203
reading restraint 653
restraint successfully read: 204
reading restraint 654
restraint successfully read: 208
reading restraint 655
restraint successfully read: 209
reading restraint 656
restraint successfully read: 210
reading restraint 657
restraint successfully read: 213
reading restraint 658
restraint successfully read: 214
reading restraint 659
restraint successfully read: 215
reading restraint 660
restraint successfully read: 216
reading restraint 661
restraint successfully read: 217
reading restraint 662
restraint successfully read: 218
reading restraint 663
restraint successfully read: 219
reading restraint 664
restraint successfully read: 220
reading restraint 665
restraint successfully read: 221
reading restraint 666
restraint successfully read: 222
reading restraint 667
restraint successfully read: 223
reading restraint 668
restraint successfully read: 225
reading restraint 669
restraint successfully read: 230
reading restraint 670
restraint successfully read: 231
reading restraint 671
restraint successfully read: 232
reading restraint 672
restraint successfully read: 233
reading restraint 673
restraint successfully read: 234
reading restraint 674
restraint successfully read: 235
reading restraint 675
restraint successfully read: 236
reading restraint 676
restraint successfully read: 237
reading restraint 677
restraint successfully read: 239
reading restraint 678
restraint successfully read: 240
reading restraint 679
restraint successfully read: 241
reading restraint 680
restraint successfully read: 242
reading restraint 681
restraint successfully read: 243
reading restraint 682
restraint successfully read: 244
reading restraint 683
restraint successfully read: 245
reading restraint 684
restraint successfully read: 246
reading restraint 685
restraint successfully read: 247
reading restraint 686
restraint successfully read: 248
reading restraint 687
restraint successfully read: 249
reading restraint 688
restraint successfully read: 250
reading restraint 689
restraint successfully read: 251
reading restraint 690
restraint successfully read: 252
reading restraint 691
restraint successfully read: 253
reading restraint 692
restraint successfully read: 254
reading restraint 693
restraint successfully read: 255
reading restraint 694
restraint successfully read: 256
reading restraint 695
restraint successfully read: 257
reading restraint 696
restraint successfully read: 258
reading restraint 697
restraint successfully read: 259
reading restraint 698
restraint successfully read: 260
reading restraint 699
restraint successfully read: 262
reading restraint 700
restraint successfully read: 263
reading restraint 701
restraint successfully read: 264
reading restraint 702
restraint successfully read: 266
reading restraint 703
restraint successfully read: 267
reading restraint 704
restraint successfully read: 268
reading restraint 705
restraint successfully read: 270
reading restraint 706
restraint successfully read: 271
reading restraint 707
restraint successfully read: 272
reading restraint 708
restraint successfully read: 275
reading restraint 709
restraint successfully read: 276
reading restraint 710
restraint successfully read: 277
reading restraint 711
restraint successfully read: 278
reading restraint 712
restraint successfully read: 279
reading restraint 713
restraint successfully read: 280
reading restraint 714
restraint successfully read: 282
reading restraint 715
restraint successfully read: 283
reading restraint 716
restraint successfully read: 284
reading restraint 717
restraint successfully read: 286
reading restraint 718
restraint successfully read: 287
reading restraint 719
restraint successfully read: 288
reading restraint 720
restraint successfully read: 289
reading restraint 721
restraint successfully read: 291
reading restraint 722
restraint successfully read: 292
reading restraint 723
restraint successfully read: 293
reading restraint 724
restraint successfully read: 295
reading restraint 725
restraint successfully read: 296
reading restraint 726
restraint successfully read: 297
reading restraint 727
restraint successfully read: 298
reading restraint 728
restraint successfully read: 299
reading restraint 729
restraint successfully read: 300
reading restraint 730
restraint successfully read: 301
reading restraint 731
restraint successfully read: 302
reading restraint 732
restraint successfully read: 303
reading restraint 733
restraint successfully read: 304
reading restraint 734
restraint successfully read: 305
reading restraint 735
restraint successfully read: 306
reading restraint 736
restraint successfully read: 307
reading restraint 737
restraint successfully read: 308
reading restraint 738
restraint successfully read: 309
reading restraint 739
restraint successfully read: 310
reading restraint 740
restraint successfully read: 314
reading restraint 741
restraint successfully read: 315
reading restraint 742
restraint successfully read: 318
reading restraint 743
restraint successfully read: 319
reading restraint 744
restraint successfully read: 320
reading restraint 745
restraint successfully read: 322
reading restraint 746
restraint successfully read: 324
reading restraint 747
restraint successfully read: 327
reading restraint 748
restraint successfully read: 328
reading restraint 749
restraint successfully read: 329
reading restraint 750
restraint successfully read: 330
reading restraint 751
restraint successfully read: 331
reading restraint 752
restraint successfully read: 333
reading restraint 753
restraint successfully read: 334
reading restraint 754
restraint successfully read: 335
reading restraint 755
restraint successfully read: 336
reading restraint 756
restraint successfully read: 337
reading restraint 757
restraint successfully read: 338
reading restraint 758
restraint successfully read: 339
reading restraint 759
restraint successfully read: 342
reading restraint 760
restraint successfully read: 343
reading restraint 761
restraint successfully read: 346
reading restraint 762
restraint successfully read: 347
reading restraint 763
restraint successfully read: 348
reading restraint 764
restraint successfully read: 349
reading restraint 765
restraint successfully read: 350
reading restraint 766
restraint successfully read: 351
reading restraint 767
restraint successfully read: 352
reading restraint 768
restraint successfully read: 353
reading restraint 769
restraint successfully read: 355
reading restraint 770
restraint successfully read: 356
reading restraint 771
restraint successfully read: 357
reading restraint 772
restraint successfully read: 359
reading restraint 773
restraint successfully read: 360
reading restraint 774
restraint successfully read: 362
reading restraint 775
restraint successfully read: 364
reading restraint 776
restraint successfully read: 365
reading restraint 777
restraint successfully read: 367
reading restraint 778
restraint successfully read: 368
reading restraint 779
restraint successfully read: 3100
reading restraint 780
restraint successfully read: 2620
reading restraint 781
restraint successfully read: 2830
reading restraint 782
restraint successfully read: 2840
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 783
restraint successfully read: 1
reading restraint 784
restraint successfully read: 2
reading restraint 785
restraint successfully read: 4
reading restraint 786
restraint successfully read: 11
reading restraint 787
restraint successfully read: 12
reading restraint 788
restraint successfully read: 13
reading restraint 789
restraint successfully read: 15
reading restraint 790
restraint successfully read: 19
reading restraint 791
restraint successfully read: 21
reading restraint 792
restraint successfully read: 23
reading restraint 793
restraint successfully read: 24
reading restraint 794
restraint successfully read: 25
reading restraint 795
restraint successfully read: 26
reading restraint 796
restraint successfully read: 28
reading restraint 797
restraint successfully read: 29
reading restraint 798
restraint successfully read: 30
reading restraint 799
restraint successfully read: 31
reading restraint 800
restraint successfully read: 32
reading restraint 801
restraint successfully read: 33
reading restraint 802
restraint successfully read: 34
reading restraint 803
restraint successfully read: 35
reading restraint 804
restraint successfully read: 36
reading restraint 805
restraint successfully read: 37
reading restraint 806
restraint successfully read: 38
reading restraint 807
restraint successfully read: 41
reading restraint 808
restraint successfully read: 43
reading restraint 809
restraint successfully read: 44
reading restraint 810
restraint successfully read: 45
reading restraint 811
restraint successfully read: 46
reading restraint 812
restraint successfully read: 49
reading restraint 813
restraint successfully read: 52
reading restraint 814
restraint successfully read: 53
reading restraint 815
restraint successfully read: 56
reading restraint 816
restraint successfully read: 57
reading restraint 817
restraint successfully read: 58
reading restraint 818
restraint successfully read: 59
reading restraint 819
restraint successfully read: 60
reading restraint 820
restraint successfully read: 61
reading restraint 821
restraint successfully read: 62
reading restraint 822
restraint successfully read: 63
reading restraint 823
restraint successfully read: 64
reading restraint 824
restraint successfully read: 65
reading restraint 825
restraint successfully read: 66
reading restraint 826
restraint successfully read: 67
reading restraint 827
restraint successfully read: 68
reading restraint 828
restraint successfully read: 70
reading restraint 829
restraint successfully read: 71
reading restraint 830
restraint successfully read: 72
reading restraint 831
restraint successfully read: 73
reading restraint 832
restraint successfully read: 75
reading restraint 833
restraint successfully read: 76
reading restraint 834
restraint successfully read: 77
reading restraint 835
restraint successfully read: 79
reading restraint 836
restraint successfully read: 82
reading restraint 837
restraint successfully read: 84
reading restraint 838
restraint successfully read: 85
reading restraint 839
restraint successfully read: 86
reading restraint 840
restraint successfully read: 110
reading restraint 841
restraint successfully read: 970
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> @@$file
NOE> set echo on message on end
NOE> end loop read
NOE>
NOE> set echo on message on end
NOE>
NOE> averaging DIST sum
NOE> potential DIST soft
NOE> scale DIST 1.0
NOE> sqconstant DIST 1.0
NOE> sqexponent DIST 2
NOE> soexponent DIST 1
NOE> rswitch DIST 1.0
NOE> sqoffset DIST 0.0
NOE> asymptote DIST 2.0
NOE>
NOE> msoexponent DIST 1
NOE> masymptote DIST 2.0
NOE> mrswitch DIST 1.0
NOE>end
CNSsolve>
CNSsolve>! define methyle groups and other equivalent groups - store in store9
CNSsolve>! since store2 is used by calibrate.cns
CNSsolve>! we cannot do this before the data are read because the .tbl uses
CNSsolve>! store1 and store2
CNSsolve>@RUN:protocols/define_methyls_all.cns
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/protocols/define_methyls_all.cns opened.
CNSsolve>!$Revision: 1.2 $
CNSsolve>!$Date: 2016/02/16 21:17:07 $
CNSsolve>!$RCSfile: rcsb104566.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/wwsp2_15/run973/begin/methyls.tbl opened.
CNSsolve>do (store1 = 0) (all)
SELRPN: 811 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 5)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 59)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 63)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 174)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 335)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 339)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 416)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 430)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 444)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 458)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 515)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 543)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 560)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 595)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 601)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 629)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 633)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 678)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 770)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 785)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 789)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 800)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 804)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>
CNSsolve>aria
ARIA arrays initialized
ARIA> analyse_restraints
ANALyse_restraints> equivalent
EQUIvalent> initialize
EQUIvalent> for $loopid in id (store1) loop meth
SELRPN: 23 atoms have been selected out of 811
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 811
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 811
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 811
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 811
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 811
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 811
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 811
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 811
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 811
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 811
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 811
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 811
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 811
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 595.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 811
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 601.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 811
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 629.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 811
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 633.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 811
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 678.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 811
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 770.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 811
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 785.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 811
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 789.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 811
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 800.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 811
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 804.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 811
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: 3 atoms have been selected out of 811
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 811
EQUIvalent> select (byres(id $loopid) and (name he#))
SELRPN: 2 atoms have been selected out of 811
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 811
EQUIvalent> select (byres(id $loopid) and (name he#))
SELRPN: 2 atoms have been selected out of 811
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 741.000 (real)
EQUIvalent> select (byres(id $loopid) and (name hd#)) ! and not ( resid 26)
SELRPN: 2 atoms have been selected out of 811
EQUIvalent> select (byres(id $loopid) and (name he#))
SELRPN: 2 atoms have been selected out of 811
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 337 389
ALLDSP: making space for 860 distances
ALLDSP: maximum number of selections 2
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/wwsp2_15/run973/begin/setup_swap_list.tbl opened.
CNSsolve>do (q = 0) (all)
SELRPN: 811 atoms have been selected out of 811
CNSsolve>do (store1 = 0) (all)
SELRPN: 811 atoms have been selected out of 811
CNSsolve> do (store1 = 2) (resn leu and name cd1)
SELRPN: 3 atoms have been selected out of 811
CNSsolve> do (store1 = 2) (resn val and name cg1)
SELRPN: 2 atoms have been selected out of 811
CNSsolve> do (store1 = 3) (resn arg and name nh1)
SELRPN: 2 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 2)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 16)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 27)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 38)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 47)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 56)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 74)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 77)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 80)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 88)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 91)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 94)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 101)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 110)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 134)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 137)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 149)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 152)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 164)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 167)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 170)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 173)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 186)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 189)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 203)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 215)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 227)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 230)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 233)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 249)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 258)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 261)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 264)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 282)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 293)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 314)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 351)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 363)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 381)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 395)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 406)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 409)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 412)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 415)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 470)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 494)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 505)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 508)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 511)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 514)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 526)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 529)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 532)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 555)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 558)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 572)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 575)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 586)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 611)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 614)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 617)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 626)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 658)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 661)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 664)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 673)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 676)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 703)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 706)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 709)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 717)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 720)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 723)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 730)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 739)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 760)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 763)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 766)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 769)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 782)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 194)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 386)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 239)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 242)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 270)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store1 = 1) (id 273)
SELRPN: 1 atoms have been selected out of 811
CNSsolve>do (store9 = store1) (all)
SELRPN: 811 atoms have been selected out of 811
CNSsolve>
CNSsolve>! accumulate the structures
CNSsolve>
CNSsolve>@PREVIT:file.cns(filenames=$filenames)
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/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:wwsp2_15_4.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_1 set to "PREVIT:wwsp2_15_4.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_2="PREVIT:wwsp2_15_59.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_2 set to "PREVIT:wwsp2_15_59.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_3="PREVIT:wwsp2_15_20.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_3 set to "PREVIT:wwsp2_15_20.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_4="PREVIT:wwsp2_15_1.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_4 set to "PREVIT:wwsp2_15_1.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_5="PREVIT:wwsp2_15_2.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_5 set to "PREVIT:wwsp2_15_2.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_6="PREVIT:wwsp2_15_65.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_6 set to "PREVIT:wwsp2_15_65.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_7="PREVIT:wwsp2_15_94.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_7 set to "PREVIT:wwsp2_15_94.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_8="PREVIT:wwsp2_15_3.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_8 set to "PREVIT:wwsp2_15_3.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_9="PREVIT:wwsp2_15_11.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_9 set to "PREVIT:wwsp2_15_11.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_10="PREVIT:wwsp2_15_6.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_10 set to "PREVIT:wwsp2_15_6.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_11="PREVIT:wwsp2_15_92.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_11 set to "PREVIT:wwsp2_15_92.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_12="PREVIT:wwsp2_15_112.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_12 set to "PREVIT:wwsp2_15_112.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_13="PREVIT:wwsp2_15_5.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_13 set to "PREVIT:wwsp2_15_5.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_14="PREVIT:wwsp2_15_101.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_14 set to "PREVIT:wwsp2_15_101.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_15="PREVIT:wwsp2_15_98.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_15 set to "PREVIT:wwsp2_15_98.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_16="PREVIT:wwsp2_15_122.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_16 set to "PREVIT:wwsp2_15_122.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_17="PREVIT:wwsp2_15_138.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_17 set to "PREVIT:wwsp2_15_138.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_18="PREVIT:wwsp2_15_58.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_18 set to "PREVIT:wwsp2_15_58.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_19="PREVIT:wwsp2_15_29.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_19 set to "PREVIT:wwsp2_15_29.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_20="PREVIT:wwsp2_15_148.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_20 set to "PREVIT:wwsp2_15_148.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_21="PREVIT:wwsp2_15_84.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_21 set to "PREVIT:wwsp2_15_84.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_22="PREVIT:wwsp2_15_57.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_22 set to "PREVIT:wwsp2_15_57.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_23="PREVIT:wwsp2_15_97.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_23 set to "PREVIT:wwsp2_15_97.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_24="PREVIT:wwsp2_15_53.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_24 set to "PREVIT:wwsp2_15_53.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_25="PREVIT:wwsp2_15_127.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_25 set to "PREVIT:wwsp2_15_127.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_26="PREVIT:wwsp2_15_33.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_26 set to "PREVIT:wwsp2_15_33.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_27="PREVIT:wwsp2_15_88.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_27 set to "PREVIT:wwsp2_15_88.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_28="PREVIT:wwsp2_15_142.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_28 set to "PREVIT:wwsp2_15_142.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_29="PREVIT:wwsp2_15_110.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_29 set to "PREVIT:wwsp2_15_110.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_30="PREVIT:wwsp2_15_74.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_30 set to "PREVIT:wwsp2_15_74.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_31="PREVIT:wwsp2_15_41.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_31 set to "PREVIT:wwsp2_15_41.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_32="PREVIT:wwsp2_15_42.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_32 set to "PREVIT:wwsp2_15_42.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_33="PREVIT:wwsp2_15_16.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_33 set to "PREVIT:wwsp2_15_16.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_34="PREVIT:wwsp2_15_116.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_34 set to "PREVIT:wwsp2_15_116.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_35="PREVIT:wwsp2_15_12.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_35 set to "PREVIT:wwsp2_15_12.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_36="PREVIT:wwsp2_15_69.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_36 set to "PREVIT:wwsp2_15_69.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_37="PREVIT:wwsp2_15_47.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_37 set to "PREVIT:wwsp2_15_47.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_38="PREVIT:wwsp2_15_137.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_38 set to "PREVIT:wwsp2_15_137.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_39="PREVIT:wwsp2_15_7.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_39 set to "PREVIT:wwsp2_15_7.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_40="PREVIT:wwsp2_15_121.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_40 set to "PREVIT:wwsp2_15_121.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_41="PREVIT:wwsp2_15_109.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_41 set to "PREVIT:wwsp2_15_109.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_42="PREVIT:wwsp2_15_8.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_42 set to "PREVIT:wwsp2_15_8.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_43="PREVIT:wwsp2_15_25.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_43 set to "PREVIT:wwsp2_15_25.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_44="PREVIT:wwsp2_15_77.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_44 set to "PREVIT:wwsp2_15_77.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_45="PREVIT:wwsp2_15_99.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_45 set to "PREVIT:wwsp2_15_99.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_46="PREVIT:wwsp2_15_82.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_46 set to "PREVIT:wwsp2_15_82.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_47="PREVIT:wwsp2_15_61.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_47 set to "PREVIT:wwsp2_15_61.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_48="PREVIT:wwsp2_15_81.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_48 set to "PREVIT:wwsp2_15_81.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_49="PREVIT:wwsp2_15_28.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_49 set to "PREVIT:wwsp2_15_28.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_50="PREVIT:wwsp2_15_96.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_50 set to "PREVIT:wwsp2_15_96.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_51="PREVIT:wwsp2_15_43.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_51 set to "PREVIT:wwsp2_15_43.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_52="PREVIT:wwsp2_15_83.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_52 set to "PREVIT:wwsp2_15_83.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_53="PREVIT:wwsp2_15_85.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_53 set to "PREVIT:wwsp2_15_85.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_54="PREVIT:wwsp2_15_48.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_54 set to "PREVIT:wwsp2_15_48.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_55="PREVIT:wwsp2_15_143.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_55 set to "PREVIT:wwsp2_15_143.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_56="PREVIT:wwsp2_15_13.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_56 set to "PREVIT:wwsp2_15_13.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_57="PREVIT:wwsp2_15_10.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_57 set to "PREVIT:wwsp2_15_10.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_58="PREVIT:wwsp2_15_70.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_58 set to "PREVIT:wwsp2_15_70.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_59="PREVIT:wwsp2_15_114.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_59 set to "PREVIT:wwsp2_15_114.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_60="PREVIT:wwsp2_15_15.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_60 set to "PREVIT:wwsp2_15_15.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_61="PREVIT:wwsp2_15_107.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_61 set to "PREVIT:wwsp2_15_107.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_62="PREVIT:wwsp2_15_27.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_62 set to "PREVIT:wwsp2_15_27.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_63="PREVIT:wwsp2_15_78.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_63 set to "PREVIT:wwsp2_15_78.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_64="PREVIT:wwsp2_15_38.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_64 set to "PREVIT:wwsp2_15_38.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_65="PREVIT:wwsp2_15_118.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_65 set to "PREVIT:wwsp2_15_118.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_66="PREVIT:wwsp2_15_23.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_66 set to "PREVIT:wwsp2_15_23.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_67="PREVIT:wwsp2_15_93.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_67 set to "PREVIT:wwsp2_15_93.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_68="PREVIT:wwsp2_15_9.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_68 set to "PREVIT:wwsp2_15_9.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_69="PREVIT:wwsp2_15_45.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_69 set to "PREVIT:wwsp2_15_45.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_70="PREVIT:wwsp2_15_39.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_70 set to "PREVIT:wwsp2_15_39.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_71="PREVIT:wwsp2_15_19.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_71 set to "PREVIT:wwsp2_15_19.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_72="PREVIT:wwsp2_15_115.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_72 set to "PREVIT:wwsp2_15_115.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_73="PREVIT:wwsp2_15_67.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_73 set to "PREVIT:wwsp2_15_67.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_74="PREVIT:wwsp2_15_119.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_74 set to "PREVIT:wwsp2_15_119.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_75="PREVIT:wwsp2_15_124.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_75 set to "PREVIT:wwsp2_15_124.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_76="PREVIT:wwsp2_15_146.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_76 set to "PREVIT:wwsp2_15_146.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_77="PREVIT:wwsp2_15_17.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_77 set to "PREVIT:wwsp2_15_17.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_78="PREVIT:wwsp2_15_75.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_78 set to "PREVIT:wwsp2_15_75.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_79="PREVIT:wwsp2_15_51.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_79 set to "PREVIT:wwsp2_15_51.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_80="PREVIT:wwsp2_15_113.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_80 set to "PREVIT:wwsp2_15_113.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_81="PREVIT:wwsp2_15_147.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_81 set to "PREVIT:wwsp2_15_147.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_82="PREVIT:wwsp2_15_136.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_82 set to "PREVIT:wwsp2_15_136.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_83="PREVIT:wwsp2_15_40.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_83 set to "PREVIT:wwsp2_15_40.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_84="PREVIT:wwsp2_15_46.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_84 set to "PREVIT:wwsp2_15_46.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_85="PREVIT:wwsp2_15_104.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_85 set to "PREVIT:wwsp2_15_104.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_86="PREVIT:wwsp2_15_100.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_86 set to "PREVIT:wwsp2_15_100.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_87="PREVIT:wwsp2_15_108.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_87 set to "PREVIT:wwsp2_15_108.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_88="PREVIT:wwsp2_15_144.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_88 set to "PREVIT:wwsp2_15_144.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_89="PREVIT:wwsp2_15_64.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_89 set to "PREVIT:wwsp2_15_64.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_90="PREVIT:wwsp2_15_145.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_90 set to "PREVIT:wwsp2_15_145.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_91="PREVIT:wwsp2_15_14.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_91 set to "PREVIT:wwsp2_15_14.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_92="PREVIT:wwsp2_15_30.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_92 set to "PREVIT:wwsp2_15_30.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_93="PREVIT:wwsp2_15_89.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_93 set to "PREVIT:wwsp2_15_89.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_94="PREVIT:wwsp2_15_90.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_94 set to "PREVIT:wwsp2_15_90.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_95="PREVIT:wwsp2_15_68.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_95 set to "PREVIT:wwsp2_15_68.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_96="PREVIT:wwsp2_15_73.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_96 set to "PREVIT:wwsp2_15_73.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_97="PREVIT:wwsp2_15_50.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_97 set to "PREVIT:wwsp2_15_50.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_98="PREVIT:wwsp2_15_44.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_98 set to "PREVIT:wwsp2_15_44.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_99="PREVIT:wwsp2_15_18.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_99 set to "PREVIT:wwsp2_15_18.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_100="PREVIT:wwsp2_15_56.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_100 set to "PREVIT:wwsp2_15_56.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_101="PREVIT:wwsp2_15_117.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_101 set to "PREVIT:wwsp2_15_117.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_102="PREVIT:wwsp2_15_140.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_102 set to "PREVIT:wwsp2_15_140.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_103="PREVIT:wwsp2_15_126.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_103 set to "PREVIT:wwsp2_15_126.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_104="PREVIT:wwsp2_15_123.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_104 set to "PREVIT:wwsp2_15_123.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_105="PREVIT:wwsp2_15_63.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_105 set to "PREVIT:wwsp2_15_63.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_106="PREVIT:wwsp2_15_102.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_106 set to "PREVIT:wwsp2_15_102.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_107="PREVIT:wwsp2_15_128.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_107 set to "PREVIT:wwsp2_15_128.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_108="PREVIT:wwsp2_15_111.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_108 set to "PREVIT:wwsp2_15_111.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_109="PREVIT:wwsp2_15_150.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_109 set to "PREVIT:wwsp2_15_150.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_110="PREVIT:wwsp2_15_135.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_110 set to "PREVIT:wwsp2_15_135.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_111="PREVIT:wwsp2_15_55.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_111 set to "PREVIT:wwsp2_15_55.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_112="PREVIT:wwsp2_15_62.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_112 set to "PREVIT:wwsp2_15_62.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_113="PREVIT:wwsp2_15_54.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_113 set to "PREVIT:wwsp2_15_54.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_114="PREVIT:wwsp2_15_36.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_114 set to "PREVIT:wwsp2_15_36.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_115="PREVIT:wwsp2_15_86.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_115 set to "PREVIT:wwsp2_15_86.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_116="PREVIT:wwsp2_15_131.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_116 set to "PREVIT:wwsp2_15_131.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_117="PREVIT:wwsp2_15_35.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_117 set to "PREVIT:wwsp2_15_35.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_118="PREVIT:wwsp2_15_139.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_118 set to "PREVIT:wwsp2_15_139.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_119="PREVIT:wwsp2_15_66.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_119 set to "PREVIT:wwsp2_15_66.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_120="PREVIT:wwsp2_15_34.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_120 set to "PREVIT:wwsp2_15_34.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_121="PREVIT:wwsp2_15_130.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_121 set to "PREVIT:wwsp2_15_130.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_122="PREVIT:wwsp2_15_91.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_122 set to "PREVIT:wwsp2_15_91.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_123="PREVIT:wwsp2_15_134.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_123 set to "PREVIT:wwsp2_15_134.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_124="PREVIT:wwsp2_15_60.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_124 set to "PREVIT:wwsp2_15_60.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_125="PREVIT:wwsp2_15_120.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_125 set to "PREVIT:wwsp2_15_120.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_126="PREVIT:wwsp2_15_149.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_126 set to "PREVIT:wwsp2_15_149.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_127="PREVIT:wwsp2_15_95.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_127 set to "PREVIT:wwsp2_15_95.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_128="PREVIT:wwsp2_15_132.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_128 set to "PREVIT:wwsp2_15_132.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_129="PREVIT:wwsp2_15_133.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_129 set to "PREVIT:wwsp2_15_133.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_130="PREVIT:wwsp2_15_80.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_130 set to "PREVIT:wwsp2_15_80.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_131="PREVIT:wwsp2_15_21.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_131 set to "PREVIT:wwsp2_15_21.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_132="PREVIT:wwsp2_15_129.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_132 set to "PREVIT:wwsp2_15_129.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_133="PREVIT:wwsp2_15_52.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_133 set to "PREVIT:wwsp2_15_52.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_134="PREVIT:wwsp2_15_72.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_134 set to "PREVIT:wwsp2_15_72.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_135="PREVIT:wwsp2_15_49.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_135 set to "PREVIT:wwsp2_15_49.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_136="PREVIT:wwsp2_15_141.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_136 set to "PREVIT:wwsp2_15_141.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_137="PREVIT:wwsp2_15_125.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_137 set to "PREVIT:wwsp2_15_125.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_138="PREVIT:wwsp2_15_31.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_138 set to "PREVIT:wwsp2_15_31.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_139="PREVIT:wwsp2_15_106.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_139 set to "PREVIT:wwsp2_15_106.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_140="PREVIT:wwsp2_15_32.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_140 set to "PREVIT:wwsp2_15_32.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_141="PREVIT:wwsp2_15_71.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_141 set to "PREVIT:wwsp2_15_71.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_142="PREVIT:wwsp2_15_79.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_142 set to "PREVIT:wwsp2_15_79.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_143="PREVIT:wwsp2_15_105.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_143 set to "PREVIT:wwsp2_15_105.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_144="PREVIT:wwsp2_15_76.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_144 set to "PREVIT:wwsp2_15_76.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_145="PREVIT:wwsp2_15_37.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_145 set to "PREVIT:wwsp2_15_37.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_146="PREVIT:wwsp2_15_87.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_146 set to "PREVIT:wwsp2_15_87.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_147="PREVIT:wwsp2_15_24.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_147 set to "PREVIT:wwsp2_15_24.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_148="PREVIT:wwsp2_15_22.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_148 set to "PREVIT:wwsp2_15_22.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_149="PREVIT:wwsp2_15_103.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_149 set to "PREVIT:wwsp2_15_103.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_150="PREVIT:wwsp2_15_26.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_150 set to "PREVIT:wwsp2_15_26.pdb" (string)
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>aria analyse_restraints reset end end
CNSsolve>aria countvio reset end end
ARIVIO: database initialized
CNSsolve>evaluate ($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:wwsp2_15_4.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_4.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_4.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 278.23, 1.68468, 21.0915, 1.26521, 224.697, 27.827, 0, 0.945799, 0.719252, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.429863E-03,0.304552,0.139152,41.989,4.926635E-03,0.443581,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:16:56 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -11.598 -2.320 9.789 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -12.068 -2.094 8.112 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_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/wwsp2_15/run973/structures/it8/wwsp2_15_4.float opened.
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HB1 ) OR ( segid "A " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 25 and name HB1 ) OR ( segid "A " and resid 25 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
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ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86093E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86173E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.83337E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85425E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.80973E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85418E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.83924E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83715E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.85985E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.78756E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.79206E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.78285E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86186E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.77558E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.79701E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.75011E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.77067E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86060E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.82493E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.87028E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.79592E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.83881E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.82107E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.78124E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84474E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.81378E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.76953E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.82445E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_4.float opened.
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HB1 ) OR ( segid "A " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 25 and name HB1 ) OR ( segid "A " and resid 25 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
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:wwsp2_15_59.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_59.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_59.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 282.296, 1.96737, 22.4834, 1.62317, 220.483, 34.054, 0, 1.30339, 0.38171, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.54518E-03,0.314441,0.157613,41.5963,5.710129E-03,0.323146,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:26:06 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 12.072 -11.980 -12.263 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 11.940 -10.275 -11.858 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_59.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/wwsp2_15/run973/structures/it8/wwsp2_15_59.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.86464E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80722E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.85973E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90972E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.79205E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.78623E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.85986E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.83135E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83421E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87109E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.88046E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.84383E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87471E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86305E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.79896E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79891E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83909E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.85937E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83139E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.85161E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.88108E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.86005E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82479E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87179E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.83748E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78856E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83153E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.85960E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.82959E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.86278E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.84818E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.80761E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84143E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83149E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87694E+00
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ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76061E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.80607E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.70674E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.81152E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86072E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.75970E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.81249E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84797E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80583E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.82613E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.82347E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84488E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.87397E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79476E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.81876E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_59.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
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:wwsp2_15_20.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_20.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_20.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 286.614, 2.70558, 26.4575, 1.56615, 220.653, 33.3015, 0, 1.37061, 0.55987, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.812034E-03,0.3411,0.154819,40.9057,5.869842E-03,0.391359,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:19:33 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -15.433 9.656 8.773 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -16.733 10.838 8.827 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_20.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/wwsp2_15/run973/structures/it8/wwsp2_15_20.float opened.
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 18 and name HA1 ) OR ( segid "A " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87391E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80655E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86025E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90978E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77280E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.79064E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.86457E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85659E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83444E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87117E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.87097E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.87363E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87855E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86244E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.83910E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79894E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83870E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.86218E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83131E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.82954E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87902E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.83140E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82838E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87229E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.84419E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78871E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83158E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.86088E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.85966E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.83164E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.83169E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.79955E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84316E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83159E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87750E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77099E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.85767E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.84132E+00
ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83159E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86457E+00
ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88032E+00
ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83546E+00
ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78724E+00
ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84548E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.80143E+00
ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.85963E+00
ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.85891E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.82576E+00
ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.86279E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.78239E+00
ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89938E+00
ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85206E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.87107E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.76792E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.79538E+00
ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.87865E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.78883E+00
ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.86407E+00
ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83170E+00
ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90858E+00
ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86866E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.78443E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.85044E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.83190E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.83277E+00
ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.79410E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.84867E+00
ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91039E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81936E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.83514E+00
ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91043E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.78014E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.83934E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.85487E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.82119E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.77532E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.86118E+00
ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.85961E+00
ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.82997E+00
ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.80599E+00
ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.83196E+00
ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.77299E+00
ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.84657E+00
ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91076E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.82602E+00
ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.87586E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.79836E+00
ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.53000E+01 0.81407E+00
ARIEXC: peak, lower, upper, distance 158 0.20000E+01 0.46000E+01 0.79940E+00
ARIEXC: peak, lower, upper, distance 163 0.18000E+01 0.38000E+01 0.80338E+00
ARIEXC: peak, lower, upper, distance 164 0.20000E+01 0.54000E+01 0.83483E+00
ARIEXC: peak, lower, upper, distance 167 0.16000E+01 0.26000E+01 0.91010E+00
ARIEXC: peak, lower, upper, distance 172 0.20000E+01 0.54000E+01 0.87388E+00
ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.80732E+00
ARIEXC: peak, lower, upper, distance 184 0.20000E+01 0.52000E+01 0.76044E+00
ARIEXC: peak, lower, upper, distance 186 0.15000E+01 0.27000E+01 0.91009E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.43000E+01 0.83162E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.50000E+01 0.86344E+00
ARIEXC: peak, lower, upper, distance 190 0.18000E+01 0.36000E+01 0.85900E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.41000E+01 0.81173E+00
ARIEXC: peak, lower, upper, distance 195 0.14000E+01 0.22000E+01 0.91000E+00
ARIEXC: peak, lower, upper, distance 197 0.19000E+01 0.43000E+01 0.85822E+00
ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.60000E+01 0.81203E+00
ARIEXC: peak, lower, upper, distance 200 0.20000E+01 0.58000E+01 0.79160E+00
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ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.49000E+01 0.82158E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.60000E+01 0.78295E+00
ARIEXC: peak, lower, upper, distance 104 0.19000E+01 0.41000E+01 0.83565E+00
ARIEXC: peak, lower, upper, distance 105 0.18000E+01 0.36000E+01 0.81100E+00
ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.41000E+01 0.80818E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.84130E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.39000E+01 0.85306E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.45000E+01 0.82827E+00
ARIEXC: peak, lower, upper, distance 128 0.17000E+01 0.29000E+01 0.87229E+00
ARIEXC: peak, lower, upper, distance 129 0.20000E+01 0.54000E+01 0.80949E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.58000E+01 0.79271E+00
ARIEXC: peak, lower, upper, distance 132 0.20000E+01 0.50000E+01 0.84789E+00
ARIEXC: peak, lower, upper, distance 135 0.18000E+01 0.38000E+01 0.84132E+00
ARIEXC: peak, lower, upper, distance 136 0.18000E+01 0.38000E+01 0.85487E+00
ARIEXC: peak, lower, upper, distance 137 0.19000E+01 0.45000E+01 0.80795E+00
ARIEXC: peak, lower, upper, distance 138 0.20000E+01 0.54000E+01 0.78861E+00
ARIEXC: peak, lower, upper, distance 139 0.20000E+01 0.48000E+01 0.80732E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.34000E+01 0.88598E+00
ARIEXC: peak, lower, upper, distance 148 0.19000E+01 0.41000E+01 0.86050E+00
ARIEXC: peak, lower, upper, distance 149 0.20000E+01 0.50000E+01 0.82406E+00
ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.80589E+00
ARIEXC: peak, lower, upper, distance 152 0.20000E+01 0.60000E+01 0.76997E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.81757E+00
ARIEXC: peak, lower, upper, distance 155 0.20000E+01 0.54000E+01 0.78069E+00
ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.52000E+01 0.86191E+00
ARIEXC: peak, lower, upper, distance 172 0.17000E+01 0.33000E+01 0.85669E+00
ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.82106E+00
ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.84316E+00
ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.81659E+00
ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.85900E+00
ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80799E+00
ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.78553E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.77924E+00
ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83546E+00
ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84548E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.82073E+00
ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.81363E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.80647E+00
ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.90020E+00
ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83782E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.77620E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.77245E+00
ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.82865E+00
ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.84522E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.81065E+00
ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83523E+00
ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.80256E+00
ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.82173E+00
ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.85487E+00
ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.76775E+00
ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.83514E+00
ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.84419E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.80374E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.74180E+00
ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.80919E+00
ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78330E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.82841E+00
ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.88857E+00
ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.80066E+00
ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.80391E+00
ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.78394E+00
ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76389E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.81366E+00
ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.76677E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.77696E+00
ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.79751E+00
ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.74662E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74257E+00
ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81936E+00
ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78738E+00
ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.86344E+00
ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.77455E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.78660E+00
ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76197E+00
ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.75634E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.84874E+00
ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81077E+00
ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.74847E+00
ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88418E+00
ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.84321E+00
ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.88003E+00
ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81810E+00
ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74696E+00
ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.83991E+00
ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74650E+00
ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.77410E+00
ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.83610E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.87065E+00
ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.77364E+00
ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78439E+00
ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.78883E+00
ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.81857E+00
ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.82523E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.76061E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78176E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.87843E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.78987E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74232E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74838E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86098E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86170E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81698E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85435E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.81747E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85430E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.86547E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83394E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.77996E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.84685E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78737E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.77226E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86197E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.75406E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.79074E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.76954E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.79250E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86067E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.81667E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.85704E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84180E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79699E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.79694E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.77151E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84476E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.86521E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79544E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.83944E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_20.float opened.
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 18 and name HA1 ) OR ( segid "A " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
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:wwsp2_15_1.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_1.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_1.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 287.886, 2.05876, 20.3201, 1.41258, 226.344, 34.8966, 0, 2.54966, 0.304179, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.580662E-03,0.29893,0.147033,42.1319,7.972963E-03,0.288467,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:17:09 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -25.270 1.517 -1.754 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -25.256 1.552 0.003 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_1.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/wwsp2_15/run973/structures/it8/wwsp2_15_1.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HB1 ) OR ( segid "A " and resid 17 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87505E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80767E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86000E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90980E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77141E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.76260E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83130E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85987E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.87110E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.84549E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.87967E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.83612E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87832E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86516E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.84448E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79924E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83530E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.86955E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83139E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.82438E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87519E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.85912E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.83002E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87250E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.82478E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78583E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83167E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.85932E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.85655E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.86024E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.84967E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.85485E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84231E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83145E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87911E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77516E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.86549E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83568E+00
ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.85668E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86055E+00
ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88031E+00
ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83680E+00
ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78588E+00
ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.86873E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.79817E+00
ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.86217E+00
ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.84443E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.80206E+00
ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.85976E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.78074E+00
ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89616E+00
ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85314E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.87019E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.78200E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.80599E+00
ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.87975E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.79085E+00
ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.83154E+00
ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83335E+00
ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90866E+00
ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86913E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.80972E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.80793E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.87387E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.86875E+00
ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.79791E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.86884E+00
ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91034E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81679E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.84986E+00
ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91039E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.88255E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.80905E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.83654E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.82458E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.79667E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.83201E+00
ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.83191E+00
ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.82859E+00
ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.83263E+00
ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.86024E+00
ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.83094E+00
ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.86296E+00
ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91080E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.82640E+00
ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.87218E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.79476E+00
ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.53000E+01 0.81112E+00
ARIEXC: peak, lower, upper, distance 158 0.20000E+01 0.46000E+01 0.84823E+00
ARIEXC: peak, lower, upper, distance 163 0.18000E+01 0.38000E+01 0.79738E+00
ARIEXC: peak, lower, upper, distance 164 0.20000E+01 0.54000E+01 0.84556E+00
ARIEXC: peak, lower, upper, distance 167 0.16000E+01 0.26000E+01 0.90976E+00
ARIEXC: peak, lower, upper, distance 172 0.20000E+01 0.54000E+01 0.88401E+00
ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.81746E+00
ARIEXC: peak, lower, upper, distance 184 0.20000E+01 0.52000E+01 0.77515E+00
ARIEXC: peak, lower, upper, distance 186 0.15000E+01 0.27000E+01 0.91039E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.43000E+01 0.86062E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.50000E+01 0.80409E+00
ARIEXC: peak, lower, upper, distance 190 0.18000E+01 0.36000E+01 0.85195E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.41000E+01 0.79167E+00
ARIEXC: peak, lower, upper, distance 195 0.14000E+01 0.22000E+01 0.91005E+00
ARIEXC: peak, lower, upper, distance 197 0.19000E+01 0.43000E+01 0.86222E+00
ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.60000E+01 0.83620E+00
ARIEXC: peak, lower, upper, distance 200 0.20000E+01 0.58000E+01 0.80115E+00
ARIEXC: peak, lower, upper, distance 201 0.20000E+01 0.54000E+01 0.80797E+00
ARIEXC: peak, lower, upper, distance 202 0.19000E+01 0.41000E+01 0.79735E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.48000E+01 0.86094E+00
ARIEXC: peak, lower, upper, distance 204 0.19000E+01 0.39000E+01 0.86815E+00
ARIEXC: peak, lower, upper, distance 205 0.18000E+01 0.40000E+01 0.83288E+00
ARIEXC: peak, lower, upper, distance 208 0.19000E+01 0.43000E+01 0.85486E+00
ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.41000E+01 0.83300E+00
ARIEXC: peak, lower, upper, distance 210 0.14000E+01 0.22000E+01 0.91040E+00
ARIEXC: peak, lower, upper, distance 211 0.19000E+01 0.47000E+01 0.85147E+00
ARIEXC: peak, lower, upper, distance 212 0.20000E+01 0.52000E+01 0.78061E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.82394E+00
ARIEXC: peak, lower, upper, distance 220 0.20000E+01 0.46000E+01 0.81543E+00
ARIEXC: peak, lower, upper, distance 221 0.20000E+01 0.50000E+01 0.87418E+00
ARIEXC: peak, lower, upper, distance 224 0.19000E+01 0.49000E+01 0.86779E+00
ARIEXC: peak, lower, upper, distance 228 0.19000E+01 0.47000E+01 0.80550E+00
ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.43000E+01 0.86565E+00
ARIEXC: peak, lower, upper, distance 234 0.20000E+01 0.60000E+01 0.78305E+00
ARIEXC: peak, lower, upper, distance 235 0.20000E+01 0.48000E+01 0.86376E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.80049E+00
ARIEXC: peak, lower, upper, distance 239 0.15000E+01 0.23000E+01 0.91002E+00
ARIEXC: peak, lower, upper, distance 240 0.20000E+01 0.60000E+01 0.79397E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.78696E+00
ARIEXC: peak, lower, upper, distance 243 0.19000E+01 0.45000E+01 0.78900E+00
ARIEXC: peak, lower, upper, distance 244 0.19000E+01 0.49000E+01 0.79229E+00
ARIEXC: peak, lower, upper, distance 245 0.19000E+01 0.60000E+01 0.77070E+00
ARIEXC: peak, lower, upper, distance 246 0.20000E+01 0.54000E+01 0.83688E+00
ARIEXC: peak, lower, upper, distance 250 0.19000E+01 0.39000E+01 0.86423E+00
ARIEXC: peak, lower, upper, distance 251 0.20000E+01 0.60000E+01 0.80631E+00
ARIEXC: peak, lower, upper, distance 252 0.20000E+01 0.50000E+01 0.81640E+00
ARIEXC: peak, lower, upper, distance 254 0.19000E+01 0.49000E+01 0.85840E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.58000E+01 0.78654E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.60000E+01 0.79721E+00
ARIEXC: peak, lower, upper, distance 258 0.20000E+01 0.50000E+01 0.79198E+00
ARIEXC: peak, lower, upper, distance 259 0.20000E+01 0.60000E+01 0.79789E+00
ARIEXC: peak, lower, upper, distance 260 0.20000E+01 0.52000E+01 0.83493E+00
ARIEXC: peak, lower, upper, distance 263 0.19000E+01 0.43000E+01 0.87237E+00
ARIEXC: peak, lower, upper, distance 264 0.19000E+01 0.57000E+01 0.79228E+00
ARIEXC: peak, lower, upper, distance 266 0.20000E+01 0.52000E+01 0.84747E+00
ARIEXC: peak, lower, upper, distance 268 0.20000E+01 0.50000E+01 0.80586E+00
ARIEXC: peak, lower, upper, distance 269 0.20000E+01 0.60000E+01 0.86229E+00
ARIEXC: peak, lower, upper, distance 274 0.20000E+01 0.60000E+01 0.80687E+00
ARIEXC: peak, lower, upper, distance 275 0.20000E+01 0.60000E+01 0.80017E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.45000E+01 0.84626E+00
ARIEXC: peak, lower, upper, distance 282 0.14000E+01 0.24000E+01 0.90965E+00
ARIEXC: peak, lower, upper, distance 284 0.18000E+01 0.38000E+01 0.84857E+00
ARIEXC: peak, lower, upper, distance 285 0.20000E+01 0.60000E+01 0.85360E+00
ARIEXC: peak, lower, upper, distance 286 0.20000E+01 0.54000E+01 0.83649E+00
ARIEXC: peak, lower, upper, distance 287 0.20000E+01 0.54000E+01 0.78610E+00
ARIEXC: peak, lower, upper, distance 290 0.19000E+01 0.43000E+01 0.83344E+00
ARIEXC: peak, lower, upper, distance 291 0.17000E+01 0.33000E+01 0.86972E+00
ARIEXC: peak, lower, upper, distance 292 0.19000E+01 0.45000E+01 0.86297E+00
ARIEXC: peak, lower, upper, distance 294 0.19000E+01 0.47000E+01 0.84790E+00
ARIEXC: peak, lower, upper, distance 300 0.20000E+01 0.48000E+01 0.77057E+00
ARIEXC: peak, lower, upper, distance 308 0.19000E+01 0.39000E+01 0.86895E+00
ARIEXC: peak, lower, upper, distance 309 0.19000E+01 0.45000E+01 0.84793E+00
ARIEXC: peak, lower, upper, distance 310 0.19000E+01 0.39000E+01 0.86949E+00
ARIEXC: peak, lower, upper, distance 311 0.20000E+01 0.54000E+01 0.83313E+00
ARIEXC: peak, lower, upper, distance 313 0.19000E+01 0.43000E+01 0.83304E+00
ARIEXC: peak, lower, upper, distance 314 0.16000E+01 0.26000E+01 0.90897E+00
ARIEXC: peak, lower, upper, distance 316 0.20000E+01 0.50000E+01 0.79197E+00
ARIEXC: peak, lower, upper, distance 327 0.20000E+01 0.56000E+01 0.78248E+00
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ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76187E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.80986E+00
ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.76640E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.79109E+00
ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.76104E+00
ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.75007E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74206E+00
ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81679E+00
ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78060E+00
ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.80409E+00
ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.76964E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.75844E+00
ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76408E+00
ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.76089E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.80767E+00
ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.86487E+00
ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.76432E+00
ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.87810E+00
ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.87131E+00
ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87992E+00
ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.80945E+00
ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74641E+00
ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.87228E+00
ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74542E+00
ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.80283E+00
ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.82938E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.82907E+00
ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.79195E+00
ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.79174E+00
ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.79085E+00
ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.79136E+00
ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.83703E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.80470E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.77724E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.88793E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.79024E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74156E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74916E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86089E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86181E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81423E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85429E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.80580E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85434E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.84865E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83313E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.78397E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.85360E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.79088E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.77051E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86172E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76652E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.76510E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.76915E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.75522E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86063E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.76664E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.83637E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84626E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80017E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.76356E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.75202E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84480E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.87516E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.80293E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.79041E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_1.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HB1 ) OR ( segid "A " and resid 17 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
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:wwsp2_15_2.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_2.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_2.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 293.705, 2.39332, 24.7809, 2.49421, 222.333, 37.4954, 0, 1.9022, 2.30596, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.704265E-03,0.330116,0.195378,41.724,6.939062E-03,0.794252,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:16:56 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -4.329 -1.811 12.103 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -4.858 -1.422 10.473 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_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/wwsp2_15/run973/structures/it8/wwsp2_15_2.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HG1 ) OR ( segid "A " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
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ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.76351E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86148E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.75956E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.82725E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.71231E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.81734E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86073E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.81782E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.88741E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83599E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79523E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.81652E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.83240E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84473E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.77629E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.74923E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.81738E+00
COUNTV: 456 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_2.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HG1 ) OR ( segid "A " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
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:wwsp2_15_65.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_65.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_65.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 302.295, 2.8125, 26.6409, 3.30744, 226.1, 38.7625, 0, 1.99711, 2.67415, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.847494E-03,0.34228,0.224986,42.0788,7.183386E-03,0.855312,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:26:49 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -16.108 7.840 8.142 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -16.905 7.724 9.704 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_65.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/wwsp2_15/run973/structures/it8/wwsp2_15_65.float opened.
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87560E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80793E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86026E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90985E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.76981E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.79500E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83142E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85883E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83377E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87062E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.87549E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.87251E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87829E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86148E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.79882E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79868E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.84056E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.90209E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.86130E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.82457E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87215E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.85901E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82666E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87170E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.86743E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78808E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83183E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.85657E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.80688E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.83142E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.83296E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.80635E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.83959E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83148E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.88056E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77576E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.83160E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83730E+00
ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83172E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86446E+00
ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88141E+00
ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83523E+00
ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78575E+00
ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84247E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.80355E+00
ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.85827E+00
ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.86712E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.75506E+00
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ARIEXC: peak, lower, upper, distance 625 0.20000E+01 0.58000E+01 0.75230E+00
ARIEXC: peak, lower, upper, distance 640 0.20000E+01 0.60000E+01 0.76410E+00
ARIEXC: peak, lower, upper, distance 642 0.20000E+01 0.56000E+01 0.78030E+00
ARIEXC: peak, lower, upper, distance 643 0.18000E+01 0.38000E+01 0.86159E+00
ARIEXC: peak, lower, upper, distance 644 0.18000E+01 0.42000E+01 0.86208E+00
ARIEXC: peak, lower, upper, distance 645 0.14000E+01 0.24000E+01 0.91024E+00
ARIEXC: peak, lower, upper, distance 648 0.20000E+01 0.58000E+01 0.79318E+00
ARIEXC: peak, lower, upper, distance 653 0.20000E+01 0.60000E+01 0.86059E+00
ARIEXC: peak, lower, upper, distance 654 0.20000E+01 0.54000E+01 0.80778E+00
ARIEXC: peak, lower, upper, distance 657 0.20000E+01 0.54000E+01 0.79336E+00
ARIEXC: peak, lower, upper, distance 658 0.20000E+01 0.60000E+01 0.80284E+00
ARIEXC: peak, lower, upper, distance 665 0.20000E+01 0.58000E+01 0.72972E+00
ARIEXC: peak, lower, upper, distance 666 0.20000E+01 0.56000E+01 0.77247E+00
ARIEXC: peak, lower, upper, distance 669 0.19000E+01 0.45000E+01 0.83551E+00
ARIEXC: peak, lower, upper, distance 671 0.20000E+01 0.60000E+01 0.80722E+00
ARIEXC: peak, lower, upper, distance 673 0.20000E+01 0.60000E+01 0.79678E+00
ARIEXC: peak, lower, upper, distance 676 0.20000E+01 0.54000E+01 0.76950E+00
ARIEXC: peak, lower, upper, distance 678 0.20000E+01 0.54000E+01 0.80475E+00
ARIEXC: peak, lower, upper, distance 680 0.19000E+01 0.60000E+01 0.81569E+00
ARIEXC: peak, lower, upper, distance 681 0.19000E+01 0.60000E+01 0.78020E+00
ARIEXC: peak, lower, upper, distance 688 0.18000E+01 0.38000E+01 0.87534E+00
ARIEXC: peak, lower, upper, distance 690 0.19000E+01 0.39000E+01 0.85404E+00
ARIEXC: peak, lower, upper, distance 694 0.20000E+01 0.54000E+01 0.72822E+00
ARIEXC: peak, lower, upper, distance 695 0.19000E+01 0.43000E+01 0.86122E+00
ARIEXC: peak, lower, upper, distance 696 0.20000E+01 0.60000E+01 0.80062E+00
ARIEXC: peak, lower, upper, distance 703 0.20000E+01 0.50000E+01 0.86942E+00
ARIEXC: peak, lower, upper, distance 710 0.19000E+01 0.60000E+01 0.76044E+00
ARIEXC: peak, lower, upper, distance 712 0.20000E+01 0.50000E+01 0.84218E+00
ARIEXC: peak, lower, upper, distance 713 0.20000E+01 0.60000E+01 0.78856E+00
ARIEXC: peak, lower, upper, distance 717 0.19000E+01 0.60000E+01 0.78156E+00
ARIEXC: peak, lower, upper, distance 724 0.20000E+01 0.60000E+01 0.82660E+00
ARIEXC: peak, lower, upper, distance 735 0.19000E+01 0.60000E+01 0.79740E+00
ARIEXC: peak, lower, upper, distance 2770 0.15000E+01 0.23000E+01 0.88668E+00
ARIEXC: peak, lower, upper, distance 3870 0.18000E+01 0.42000E+01 0.77471E+00
ARIEXC: peak, lower, upper, distance 4160 0.18000E+01 0.40000E+01 0.77307E+00
ARIEXC: peak, lower, upper, distance 5410 0.19000E+01 0.49000E+01 0.81911E+00
ARIEXC: peak, lower, upper, distance 5720 0.20000E+01 0.50000E+01 0.78174E+00
ARIEXC: peak, lower, upper, distance 2 0.19000E+01 0.51000E+01 0.79248E+00
ARIEXC: peak, lower, upper, distance 6 0.19000E+01 0.60000E+01 0.74121E+00
ARIEXC: peak, lower, upper, distance 8 0.20000E+01 0.60000E+01 0.78746E+00
ARIEXC: peak, lower, upper, distance 9 0.19000E+01 0.51000E+01 0.85424E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.47000E+01 0.81038E+00
ARIEXC: peak, lower, upper, distance 20 0.18000E+01 0.36000E+01 0.87218E+00
ARIEXC: peak, lower, upper, distance 23 0.19000E+01 0.49000E+01 0.81570E+00
ARIEXC: peak, lower, upper, distance 28 0.20000E+01 0.52000E+01 0.81913E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.60000E+01 0.78131E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.45000E+01 0.82944E+00
ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.28000E+01 0.87829E+00
ARIEXC: peak, lower, upper, distance 49 0.19000E+01 0.41000E+01 0.83559E+00
ARIEXC: peak, lower, upper, distance 50 0.19000E+01 0.47000E+01 0.79146E+00
ARIEXC: peak, lower, upper, distance 52 0.20000E+01 0.50000E+01 0.83994E+00
ARIEXC: peak, lower, upper, distance 53 0.19000E+01 0.41000E+01 0.80349E+00
ARIEXC: peak, lower, upper, distance 70 0.18000E+01 0.38000E+01 0.84103E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.56000E+01 0.87367E+00
ARIEXC: peak, lower, upper, distance 90 0.19000E+01 0.47000E+01 0.87694E+00
ARIEXC: peak, lower, upper, distance 94 0.16000E+01 0.28000E+01 0.87977E+00
ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.49000E+01 0.84475E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.60000E+01 0.80284E+00
ARIEXC: peak, lower, upper, distance 104 0.19000E+01 0.41000E+01 0.84280E+00
ARIEXC: peak, lower, upper, distance 105 0.18000E+01 0.36000E+01 0.86887E+00
ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.41000E+01 0.80847E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.79317E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.39000E+01 0.80631E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.45000E+01 0.82660E+00
ARIEXC: peak, lower, upper, distance 128 0.17000E+01 0.29000E+01 0.87170E+00
ARIEXC: peak, lower, upper, distance 129 0.20000E+01 0.54000E+01 0.81458E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.58000E+01 0.79223E+00
ARIEXC: peak, lower, upper, distance 132 0.20000E+01 0.50000E+01 0.84997E+00
ARIEXC: peak, lower, upper, distance 135 0.18000E+01 0.38000E+01 0.83730E+00
ARIEXC: peak, lower, upper, distance 136 0.18000E+01 0.38000E+01 0.85492E+00
ARIEXC: peak, lower, upper, distance 137 0.19000E+01 0.45000E+01 0.80639E+00
ARIEXC: peak, lower, upper, distance 138 0.20000E+01 0.54000E+01 0.80320E+00
ARIEXC: peak, lower, upper, distance 139 0.20000E+01 0.48000E+01 0.79771E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.34000E+01 0.80662E+00
ARIEXC: peak, lower, upper, distance 148 0.19000E+01 0.41000E+01 0.86188E+00
ARIEXC: peak, lower, upper, distance 149 0.20000E+01 0.50000E+01 0.82259E+00
ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.80572E+00
ARIEXC: peak, lower, upper, distance 152 0.20000E+01 0.60000E+01 0.76901E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.81764E+00
ARIEXC: peak, lower, upper, distance 155 0.20000E+01 0.54000E+01 0.77232E+00
ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.52000E+01 0.85673E+00
ARIEXC: peak, lower, upper, distance 172 0.17000E+01 0.33000E+01 0.85926E+00
ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.82116E+00
ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.83959E+00
ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.82004E+00
ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.85584E+00
ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80762E+00
ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.78760E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.77778E+00
ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83523E+00
ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84247E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.83838E+00
ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.81556E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.79745E+00
ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.90546E+00
ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83577E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.76218E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.84241E+00
ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.82193E+00
ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.85676E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.81025E+00
ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83530E+00
ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.80228E+00
ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.85144E+00
ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.83775E+00
ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.79307E+00
ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.84734E+00
ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.86743E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.81986E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.74147E+00
ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.82297E+00
ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78385E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.83053E+00
ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.81631E+00
ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.80122E+00
ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.81192E+00
ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.78061E+00
ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76286E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.81195E+00
ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.76215E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.82933E+00
ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.80503E+00
ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.75320E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74112E+00
ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81915E+00
ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78478E+00
ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.84547E+00
ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.77539E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.76469E+00
ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76621E+00
ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.82494E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.84556E+00
ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81110E+00
ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.82720E+00
ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88269E+00
ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.85178E+00
ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.88013E+00
ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81749E+00
ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74136E+00
ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.83550E+00
ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74555E+00
ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.77794E+00
ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.81944E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.83049E+00
ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.78477E+00
ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78311E+00
ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.79451E+00
ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.78195E+00
ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.78804E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.81050E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78049E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.83600E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.77676E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74179E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.76174E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86089E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86164E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81967E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85421E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.79843E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85424E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.85724E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83356E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.76439E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.81312E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.77834E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.77211E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86162E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.75034E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.79527E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.70363E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.80768E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86077E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.80625E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.86769E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83992E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79630E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.75859E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.76855E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84469E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.75741E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.76268E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78184E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_65.float opened.
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
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:wwsp2_15_94.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_94.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_94.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 304.001, 1.96613, 24.4639, 2.00699, 235.909, 35.5596, 0, 3.15911, 0.936314, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.544695E-03,0.327998,0.17526,41.0818,8.935359E-03,0.506108,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:31:31 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 16.210 1.901 9.309 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 16.851 0.413 8.628 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_94.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/wwsp2_15/run973/structures/it8/wwsp2_15_94.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.86601E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80382E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86393E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90984E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.78722E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.82195E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.86408E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85736E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.87172E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.84416E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.87246E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.86974E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87458E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.87571E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.84024E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.80655E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.81466E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.85140E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83167E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.85165E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87987E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.86469E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82464E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87170E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.86766E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78961E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.85834E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.83168E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.80244E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.86020E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.83195E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.83243E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84289E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83147E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87664E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77010E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.87252E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83656E+00
ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83199E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86135E+00
ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.87943E+00
ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83601E+00
ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78679E+00
ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84435E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.80054E+00
ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.86318E+00
ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.85842E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.82305E+00
ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.83415E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.79843E+00
ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89928E+00
ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.83182E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.86003E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.77455E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.77726E+00
ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.87954E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.79194E+00
ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.85455E+00
ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.84478E+00
ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90875E+00
ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86941E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.80558E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.78546E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.83823E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.84637E+00
ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.79598E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.83374E+00
ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91035E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81224E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.86860E+00
ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91025E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.83997E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.78275E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.83751E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.83452E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.77405E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.83261E+00
ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.83190E+00
ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.86328E+00
ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.80197E+00
ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.83196E+00
ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.77236E+00
ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.86016E+00
ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91076E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.77806E+00
ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.81293E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.86459E+00
ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.53000E+01 0.81369E+00
ARIEXC: peak, lower, upper, distance 158 0.20000E+01 0.46000E+01 0.83931E+00
ARIEXC: peak, lower, upper, distance 163 0.18000E+01 0.38000E+01 0.80897E+00
ARIEXC: peak, lower, upper, distance 164 0.20000E+01 0.54000E+01 0.87190E+00
ARIEXC: peak, lower, upper, distance 167 0.16000E+01 0.26000E+01 0.91006E+00
ARIEXC: peak, lower, upper, distance 172 0.20000E+01 0.54000E+01 0.89020E+00
ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.81248E+00
ARIEXC: peak, lower, upper, distance 184 0.20000E+01 0.52000E+01 0.75463E+00
ARIEXC: peak, lower, upper, distance 186 0.15000E+01 0.27000E+01 0.91013E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.43000E+01 0.83195E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.50000E+01 0.86695E+00
ARIEXC: peak, lower, upper, distance 190 0.18000E+01 0.36000E+01 0.85294E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.41000E+01 0.81221E+00
ARIEXC: peak, lower, upper, distance 195 0.14000E+01 0.22000E+01 0.90996E+00
ARIEXC: peak, lower, upper, distance 197 0.19000E+01 0.43000E+01 0.86162E+00
ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.60000E+01 0.81280E+00
ARIEXC: peak, lower, upper, distance 200 0.20000E+01 0.58000E+01 0.79194E+00
ARIEXC: peak, lower, upper, distance 201 0.20000E+01 0.54000E+01 0.80807E+00
ARIEXC: peak, lower, upper, distance 202 0.19000E+01 0.41000E+01 0.90878E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.48000E+01 0.86000E+00
ARIEXC: peak, lower, upper, distance 204 0.19000E+01 0.39000E+01 0.83268E+00
ARIEXC: peak, lower, upper, distance 205 0.18000E+01 0.40000E+01 0.85714E+00
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ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.78801E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.39000E+01 0.82814E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.45000E+01 0.82455E+00
ARIEXC: peak, lower, upper, distance 128 0.17000E+01 0.29000E+01 0.87170E+00
ARIEXC: peak, lower, upper, distance 129 0.20000E+01 0.54000E+01 0.79255E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.58000E+01 0.81279E+00
ARIEXC: peak, lower, upper, distance 132 0.20000E+01 0.50000E+01 0.85005E+00
ARIEXC: peak, lower, upper, distance 135 0.18000E+01 0.38000E+01 0.83656E+00
ARIEXC: peak, lower, upper, distance 136 0.18000E+01 0.38000E+01 0.86656E+00
ARIEXC: peak, lower, upper, distance 137 0.19000E+01 0.45000E+01 0.80745E+00
ARIEXC: peak, lower, upper, distance 138 0.20000E+01 0.54000E+01 0.79203E+00
ARIEXC: peak, lower, upper, distance 139 0.20000E+01 0.48000E+01 0.81248E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.34000E+01 0.84237E+00
ARIEXC: peak, lower, upper, distance 148 0.19000E+01 0.41000E+01 0.87924E+00
ARIEXC: peak, lower, upper, distance 149 0.20000E+01 0.50000E+01 0.81521E+00
ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.80570E+00
ARIEXC: peak, lower, upper, distance 152 0.20000E+01 0.60000E+01 0.77756E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.82707E+00
ARIEXC: peak, lower, upper, distance 155 0.20000E+01 0.54000E+01 0.77593E+00
ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.52000E+01 0.80781E+00
ARIEXC: peak, lower, upper, distance 172 0.17000E+01 0.33000E+01 0.85716E+00
ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.82719E+00
ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.84289E+00
ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.81422E+00
ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.85294E+00
ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80807E+00
ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.78885E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.78085E+00
ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83601E+00
ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84435E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.81104E+00
ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.90878E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.79916E+00
ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.81694E+00
ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83777E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.77160E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.82270E+00
ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.83379E+00
ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.84706E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.81106E+00
ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83525E+00
ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.80014E+00
ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.82252E+00
ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.83751E+00
ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.75270E+00
ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.86860E+00
ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.86766E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.80521E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.76188E+00
ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.81049E+00
ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78433E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.83390E+00
ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.86930E+00
ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.80259E+00
ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.80600E+00
ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.78224E+00
ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76522E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.80489E+00
ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.76521E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.83056E+00
ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.76443E+00
ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.75654E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74173E+00
ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81224E+00
ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78398E+00
ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.86695E+00
ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.82265E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.85458E+00
ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.77289E+00
ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.75785E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.80761E+00
ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.79096E+00
ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.71707E+00
ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88926E+00
ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.84680E+00
ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87872E+00
ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81238E+00
ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74170E+00
ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.87233E+00
ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74536E+00
ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.80619E+00
ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.80075E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.83284E+00
ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.77204E+00
ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78149E+00
ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.79194E+00
ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.77276E+00
ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.78718E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.82974E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78415E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.89141E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.79470E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74241E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74812E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86096E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86164E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.85923E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85438E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.85694E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85416E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.83401E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83865E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.86398E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.78938E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.79510E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.74570E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86179E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.77214E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.76094E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.85363E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.75578E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86067E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.79996E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.82712E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84702E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80134E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.84541E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.75169E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84493E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.87431E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79361E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.80121E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_94.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
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 $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_3.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_3.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_3.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 309.684, 2.7427, 27.2869, 1.46705, 238.267, 37.0003, 0, 1.26674, 1.65254, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.824422E-03,0.346405,0.149841,41.5155,5.625156E-03,0.67237,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:16:56 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -13.802 4.471 10.501 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -15.302 4.333 11.405 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_3.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/wwsp2_15/run973/structures/it8/wwsp2_15_3.float opened.
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 18 and name HA1 ) OR ( segid "A " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87671E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.85612E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.83137E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90975E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77052E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.80119E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.86181E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85938E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.84525E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87121E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.86473E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.83610E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.88044E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86619E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.84013E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79947E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83469E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.89650E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.86183E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.85956E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87853E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.86157E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82478E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87182E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.84138E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78935E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.86028E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.83151E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.83020E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.83174E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.84258E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.80868E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.83826E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83164E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.88005E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77634E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.83161E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83988E+00
ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83163E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.83169E+00
ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88091E+00
ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83624E+00
ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.81068E+00
ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84617E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.84442E+00
ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.85168E+00
ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.85798E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.80837E+00
ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.85831E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.78100E+00
ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89406E+00
ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85374E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.86985E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.78216E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.79123E+00
ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.87881E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.79449E+00
ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.86073E+00
ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83307E+00
ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90865E+00
ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86910E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.79086E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.78587E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.83652E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.86907E+00
ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.79787E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.86889E+00
ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91032E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.83221E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.83718E+00
ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91041E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.76826E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.82020E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.84826E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.81267E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.77541E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.86298E+00
ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.85994E+00
ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.85637E+00
ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.80399E+00
ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.86241E+00
ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.80816E+00
ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.83197E+00
ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91077E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.82843E+00
ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.87968E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.79987E+00
ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.53000E+01 0.81080E+00
ARIEXC: peak, lower, upper, distance 158 0.20000E+01 0.46000E+01 0.84711E+00
ARIEXC: peak, lower, upper, distance 163 0.18000E+01 0.38000E+01 0.83300E+00
ARIEXC: peak, lower, upper, distance 164 0.20000E+01 0.54000E+01 0.85324E+00
ARIEXC: peak, lower, upper, distance 167 0.16000E+01 0.26000E+01 0.91004E+00
ARIEXC: peak, lower, upper, distance 172 0.20000E+01 0.54000E+01 0.88492E+00
ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.80467E+00
ARIEXC: peak, lower, upper, distance 184 0.20000E+01 0.52000E+01 0.77791E+00
ARIEXC: peak, lower, upper, distance 186 0.15000E+01 0.27000E+01 0.91002E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.43000E+01 0.83137E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.50000E+01 0.85852E+00
ARIEXC: peak, lower, upper, distance 190 0.18000E+01 0.36000E+01 0.86457E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.41000E+01 0.87390E+00
ARIEXC: peak, lower, upper, distance 195 0.14000E+01 0.22000E+01 0.91004E+00
ARIEXC: peak, lower, upper, distance 197 0.19000E+01 0.43000E+01 0.85727E+00
ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.60000E+01 0.80162E+00
ARIEXC: peak, lower, upper, distance 200 0.20000E+01 0.58000E+01 0.83748E+00
ARIEXC: peak, lower, upper, distance 201 0.20000E+01 0.54000E+01 0.80768E+00
ARIEXC: peak, lower, upper, distance 202 0.19000E+01 0.41000E+01 0.81943E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.48000E+01 0.83283E+00
ARIEXC: peak, lower, upper, distance 204 0.19000E+01 0.39000E+01 0.85906E+00
ARIEXC: peak, lower, upper, distance 205 0.18000E+01 0.40000E+01 0.86547E+00
ARIEXC: peak, lower, upper, distance 208 0.19000E+01 0.43000E+01 0.85964E+00
ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.41000E+01 0.83227E+00
ARIEXC: peak, lower, upper, distance 210 0.14000E+01 0.22000E+01 0.91026E+00
ARIEXC: peak, lower, upper, distance 211 0.19000E+01 0.47000E+01 0.90466E+00
ARIEXC: peak, lower, upper, distance 212 0.20000E+01 0.52000E+01 0.78051E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.82223E+00
ARIEXC: peak, lower, upper, distance 220 0.20000E+01 0.46000E+01 0.84466E+00
ARIEXC: peak, lower, upper, distance 221 0.20000E+01 0.50000E+01 0.85192E+00
ARIEXC: peak, lower, upper, distance 224 0.19000E+01 0.49000E+01 0.87036E+00
ARIEXC: peak, lower, upper, distance 228 0.19000E+01 0.47000E+01 0.80358E+00
ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.43000E+01 0.84958E+00
ARIEXC: peak, lower, upper, distance 234 0.20000E+01 0.60000E+01 0.78622E+00
ARIEXC: peak, lower, upper, distance 235 0.20000E+01 0.48000E+01 0.86522E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.80313E+00
ARIEXC: peak, lower, upper, distance 239 0.15000E+01 0.23000E+01 0.91011E+00
ARIEXC: peak, lower, upper, distance 240 0.20000E+01 0.60000E+01 0.79026E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.78077E+00
ARIEXC: peak, lower, upper, distance 243 0.19000E+01 0.45000E+01 0.79924E+00
ARIEXC: peak, lower, upper, distance 244 0.19000E+01 0.49000E+01 0.81198E+00
ARIEXC: peak, lower, upper, distance 245 0.19000E+01 0.60000E+01 0.76553E+00
ARIEXC: peak, lower, upper, distance 246 0.20000E+01 0.54000E+01 0.84836E+00
ARIEXC: peak, lower, upper, distance 250 0.19000E+01 0.39000E+01 0.86459E+00
ARIEXC: peak, lower, upper, distance 251 0.20000E+01 0.60000E+01 0.80718E+00
ARIEXC: peak, lower, upper, distance 252 0.20000E+01 0.50000E+01 0.82305E+00
ARIEXC: peak, lower, upper, distance 254 0.19000E+01 0.49000E+01 0.84975E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.58000E+01 0.78826E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.60000E+01 0.83460E+00
ARIEXC: peak, lower, upper, distance 258 0.20000E+01 0.50000E+01 0.79776E+00
ARIEXC: peak, lower, upper, distance 259 0.20000E+01 0.60000E+01 0.79208E+00
ARIEXC: peak, lower, upper, distance 260 0.20000E+01 0.52000E+01 0.79717E+00
ARIEXC: peak, lower, upper, distance 263 0.19000E+01 0.43000E+01 0.87223E+00
ARIEXC: peak, lower, upper, distance 264 0.19000E+01 0.57000E+01 0.79242E+00
ARIEXC: peak, lower, upper, distance 266 0.20000E+01 0.52000E+01 0.84742E+00
ARIEXC: peak, lower, upper, distance 268 0.20000E+01 0.50000E+01 0.85426E+00
ARIEXC: peak, lower, upper, distance 269 0.20000E+01 0.60000E+01 0.80757E+00
ARIEXC: peak, lower, upper, distance 274 0.20000E+01 0.60000E+01 0.80751E+00
ARIEXC: peak, lower, upper, distance 275 0.20000E+01 0.60000E+01 0.80013E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.45000E+01 0.84617E+00
ARIEXC: peak, lower, upper, distance 282 0.14000E+01 0.24000E+01 0.90956E+00
ARIEXC: peak, lower, upper, distance 284 0.18000E+01 0.38000E+01 0.84869E+00
ARIEXC: peak, lower, upper, distance 285 0.20000E+01 0.60000E+01 0.78033E+00
ARIEXC: peak, lower, upper, distance 286 0.20000E+01 0.54000E+01 0.87809E+00
ARIEXC: peak, lower, upper, distance 287 0.20000E+01 0.54000E+01 0.80955E+00
ARIEXC: peak, lower, upper, distance 290 0.19000E+01 0.43000E+01 0.86961E+00
ARIEXC: peak, lower, upper, distance 291 0.17000E+01 0.33000E+01 0.84862E+00
ARIEXC: peak, lower, upper, distance 292 0.19000E+01 0.45000E+01 0.83180E+00
ARIEXC: peak, lower, upper, distance 294 0.19000E+01 0.47000E+01 0.86952E+00
ARIEXC: peak, lower, upper, distance 300 0.20000E+01 0.48000E+01 0.88758E+00
ARIEXC: peak, lower, upper, distance 308 0.19000E+01 0.39000E+01 0.84905E+00
ARIEXC: peak, lower, upper, distance 309 0.19000E+01 0.45000E+01 0.84799E+00
ARIEXC: peak, lower, upper, distance 310 0.19000E+01 0.39000E+01 0.86948E+00
ARIEXC: peak, lower, upper, distance 311 0.20000E+01 0.54000E+01 0.83312E+00
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ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.79766E+00
ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.80358E+00
ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.80279E+00
ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.77789E+00
ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.75965E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.81295E+00
ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.76741E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.77981E+00
ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.77892E+00
ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.74417E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74156E+00
ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.83221E+00
ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78659E+00
ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.85852E+00
ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.76704E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.80020E+00
ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76182E+00
ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.75871E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.84648E+00
ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81091E+00
ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.76895E+00
ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88955E+00
ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.82224E+00
ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.88019E+00
ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81935E+00
ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74657E+00
ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.83567E+00
ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74555E+00
ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.76916E+00
ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.81427E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.85372E+00
ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.78147E+00
ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.79406E+00
ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.79449E+00
ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.81544E+00
ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.82115E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.76659E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78318E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.83938E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.80516E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74167E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74851E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86097E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86158E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81245E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85431E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.85634E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85418E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.86314E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83061E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.84614E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.78033E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78383E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.80141E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86179E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76963E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.78061E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.77799E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.75839E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86070E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.78603E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.83944E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84617E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80013E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.80148E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.83358E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84487E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.83738E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.81568E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.81646E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_3.float opened.
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 18 and name HA1 ) OR ( segid "A " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 9.00000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_11.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_11.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_11.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 325.384, 2.83144, 28.5008, 4.43359, 234.068, 47.0616, 0, 7.6992, 0.789133, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.853702E-03,0.354027,0.260487,41.8413,1.385209E-02,0.46463,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:18:21 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 10.442 6.552 9.698 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 10.687 7.804 8.490 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_11.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/wwsp2_15/run973/structures/it8/wwsp2_15_11.float opened.
ARIA> REVE ((segid "A " and resid 6 and name HB1 ) OR ( segid "A " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HG1 ) OR ( segid "A " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HB1 ) OR ( segid "A " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HG1 ) OR ( segid "B " and resid 48 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
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ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.78138E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86175E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76460E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.75875E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.76777E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.75288E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86074E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.77994E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.85930E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84249E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79731E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.77795E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.77611E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84483E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.86198E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.80494E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.80353E+00
COUNTV: 456 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_11.float opened.
ARIA> REVE ((segid "A " and resid 6 and name HB1 ) OR ( segid "A " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HG1 ) OR ( segid "A " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HB1 ) OR ( segid "A " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HG1 ) OR ( segid "B " and resid 48 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 10.0000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_6.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_6.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_6.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 355.354, 5.16088, 40.4356, 4.14158, 236.462, 59.8584, 0, 6.64462, 2.65019, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 2.502639E-03,0.421687,0.251763,41.7272,1.297113E-02,0.851472,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:17:38 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 14.217 -5.496 -12.668 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 12.537 -5.332 -12.182 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_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/wwsp2_15/run973/structures/it8/wwsp2_15_6.float opened.
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87692E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80727E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86004E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90972E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77317E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.84456E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.85993E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.83122E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83348E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87019E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.88078E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.87357E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87559E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86436E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.83957E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79910E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83821E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.87065E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.86116E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.83752E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87839E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.86165E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82797E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87210E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.82476E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.79032E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.85961E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.83151E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.83255E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.85462E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.86954E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.81409E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84109E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83148E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87988E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77352E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.83155E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83522E+00
ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83160E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.83160E+00
ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88044E+00
ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83536E+00
ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78770E+00
ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84302E+00
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ARIEXC: peak, lower, upper, distance 605 0.17000E+01 0.60000E+01 0.83636E+00
ARIEXC: peak, lower, upper, distance 609 0.19000E+01 0.51000E+01 0.80099E+00
ARIEXC: peak, lower, upper, distance 618 0.20000E+01 0.56000E+01 0.76643E+00
ARIEXC: peak, lower, upper, distance 619 0.20000E+01 0.56000E+01 0.77476E+00
ARIEXC: peak, lower, upper, distance 623 0.20000E+01 0.60000E+01 0.78533E+00
ARIEXC: peak, lower, upper, distance 625 0.20000E+01 0.58000E+01 0.74488E+00
ARIEXC: peak, lower, upper, distance 640 0.20000E+01 0.60000E+01 0.76619E+00
ARIEXC: peak, lower, upper, distance 642 0.20000E+01 0.56000E+01 0.77931E+00
ARIEXC: peak, lower, upper, distance 643 0.18000E+01 0.38000E+01 0.83401E+00
ARIEXC: peak, lower, upper, distance 644 0.18000E+01 0.42000E+01 0.87238E+00
ARIEXC: peak, lower, upper, distance 645 0.14000E+01 0.24000E+01 0.91005E+00
ARIEXC: peak, lower, upper, distance 648 0.20000E+01 0.58000E+01 0.83651E+00
ARIEXC: peak, lower, upper, distance 653 0.20000E+01 0.60000E+01 0.78621E+00
ARIEXC: peak, lower, upper, distance 654 0.20000E+01 0.54000E+01 0.87366E+00
ARIEXC: peak, lower, upper, distance 657 0.20000E+01 0.54000E+01 0.75882E+00
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ARIEXC: peak, lower, upper, distance 665 0.20000E+01 0.58000E+01 0.72768E+00
ARIEXC: peak, lower, upper, distance 666 0.20000E+01 0.56000E+01 0.76484E+00
ARIEXC: peak, lower, upper, distance 669 0.19000E+01 0.45000E+01 0.83724E+00
ARIEXC: peak, lower, upper, distance 671 0.20000E+01 0.60000E+01 0.76457E+00
ARIEXC: peak, lower, upper, distance 673 0.20000E+01 0.60000E+01 0.79115E+00
ARIEXC: peak, lower, upper, distance 676 0.20000E+01 0.54000E+01 0.77486E+00
ARIEXC: peak, lower, upper, distance 678 0.20000E+01 0.54000E+01 0.75314E+00
ARIEXC: peak, lower, upper, distance 680 0.19000E+01 0.60000E+01 0.77039E+00
ARIEXC: peak, lower, upper, distance 681 0.19000E+01 0.60000E+01 0.76016E+00
ARIEXC: peak, lower, upper, distance 688 0.18000E+01 0.38000E+01 0.88193E+00
ARIEXC: peak, lower, upper, distance 690 0.19000E+01 0.39000E+01 0.83158E+00
ARIEXC: peak, lower, upper, distance 694 0.20000E+01 0.54000E+01 0.76352E+00
ARIEXC: peak, lower, upper, distance 695 0.19000E+01 0.43000E+01 0.86268E+00
ARIEXC: peak, lower, upper, distance 696 0.20000E+01 0.60000E+01 0.78812E+00
ARIEXC: peak, lower, upper, distance 703 0.20000E+01 0.50000E+01 0.84952E+00
ARIEXC: peak, lower, upper, distance 710 0.19000E+01 0.60000E+01 0.79423E+00
ARIEXC: peak, lower, upper, distance 712 0.20000E+01 0.50000E+01 0.83975E+00
ARIEXC: peak, lower, upper, distance 713 0.20000E+01 0.60000E+01 0.78767E+00
ARIEXC: peak, lower, upper, distance 717 0.19000E+01 0.60000E+01 0.78769E+00
ARIEXC: peak, lower, upper, distance 724 0.20000E+01 0.60000E+01 0.76833E+00
ARIEXC: peak, lower, upper, distance 735 0.19000E+01 0.60000E+01 0.80833E+00
ARIEXC: peak, lower, upper, distance 2770 0.15000E+01 0.23000E+01 0.87484E+00
ARIEXC: peak, lower, upper, distance 3870 0.18000E+01 0.42000E+01 0.77593E+00
ARIEXC: peak, lower, upper, distance 4160 0.18000E+01 0.40000E+01 0.77504E+00
ARIEXC: peak, lower, upper, distance 5410 0.19000E+01 0.49000E+01 0.79858E+00
ARIEXC: peak, lower, upper, distance 5720 0.20000E+01 0.50000E+01 0.76377E+00
ARIEXC: peak, lower, upper, distance 2 0.19000E+01 0.51000E+01 0.74184E+00
ARIEXC: peak, lower, upper, distance 6 0.19000E+01 0.60000E+01 0.74168E+00
ARIEXC: peak, lower, upper, distance 8 0.20000E+01 0.60000E+01 0.80766E+00
ARIEXC: peak, lower, upper, distance 9 0.19000E+01 0.51000E+01 0.85417E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.47000E+01 0.85245E+00
ARIEXC: peak, lower, upper, distance 20 0.18000E+01 0.36000E+01 0.83515E+00
ARIEXC: peak, lower, upper, distance 23 0.19000E+01 0.49000E+01 0.81807E+00
ARIEXC: peak, lower, upper, distance 28 0.20000E+01 0.52000E+01 0.82248E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.60000E+01 0.77974E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.45000E+01 0.78701E+00
ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.28000E+01 0.87559E+00
ARIEXC: peak, lower, upper, distance 49 0.19000E+01 0.41000E+01 0.83565E+00
ARIEXC: peak, lower, upper, distance 50 0.19000E+01 0.47000E+01 0.79682E+00
ARIEXC: peak, lower, upper, distance 52 0.20000E+01 0.50000E+01 0.85116E+00
ARIEXC: peak, lower, upper, distance 53 0.19000E+01 0.41000E+01 0.83327E+00
ARIEXC: peak, lower, upper, distance 70 0.18000E+01 0.38000E+01 0.83644E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.56000E+01 0.78070E+00
ARIEXC: peak, lower, upper, distance 90 0.19000E+01 0.47000E+01 0.82188E+00
ARIEXC: peak, lower, upper, distance 94 0.16000E+01 0.28000E+01 0.87765E+00
ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.49000E+01 0.80708E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.60000E+01 0.77566E+00
ARIEXC: peak, lower, upper, distance 104 0.19000E+01 0.41000E+01 0.83689E+00
ARIEXC: peak, lower, upper, distance 105 0.18000E+01 0.36000E+01 0.81497E+00
ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.41000E+01 0.86378E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.78311E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.39000E+01 0.85590E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.45000E+01 0.82792E+00
ARIEXC: peak, lower, upper, distance 128 0.17000E+01 0.29000E+01 0.87210E+00
ARIEXC: peak, lower, upper, distance 129 0.20000E+01 0.54000E+01 0.78939E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.58000E+01 0.80621E+00
ARIEXC: peak, lower, upper, distance 132 0.20000E+01 0.50000E+01 0.85023E+00
ARIEXC: peak, lower, upper, distance 135 0.18000E+01 0.38000E+01 0.83522E+00
ARIEXC: peak, lower, upper, distance 136 0.18000E+01 0.38000E+01 0.85589E+00
ARIEXC: peak, lower, upper, distance 137 0.19000E+01 0.45000E+01 0.80350E+00
ARIEXC: peak, lower, upper, distance 138 0.20000E+01 0.54000E+01 0.80980E+00
ARIEXC: peak, lower, upper, distance 139 0.20000E+01 0.48000E+01 0.79844E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.34000E+01 0.83936E+00
ARIEXC: peak, lower, upper, distance 148 0.19000E+01 0.41000E+01 0.87970E+00
ARIEXC: peak, lower, upper, distance 149 0.20000E+01 0.50000E+01 0.83237E+00
ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.80429E+00
ARIEXC: peak, lower, upper, distance 152 0.20000E+01 0.60000E+01 0.74220E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.81215E+00
ARIEXC: peak, lower, upper, distance 155 0.20000E+01 0.54000E+01 0.77759E+00
ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.52000E+01 0.80812E+00
ARIEXC: peak, lower, upper, distance 172 0.17000E+01 0.33000E+01 0.85237E+00
ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.80428E+00
ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.84109E+00
ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.81897E+00
ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.85707E+00
ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80759E+00
ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.79363E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.77928E+00
ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83536E+00
ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84302E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.82009E+00
ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.81317E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.80877E+00
ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.89922E+00
ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83809E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.83622E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.81138E+00
ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.80277E+00
ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.84226E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.80876E+00
ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83586E+00
ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.81585E+00
ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.80045E+00
ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.83534E+00
ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.76571E+00
ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.85398E+00
ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.82476E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.82221E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.76323E+00
ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.80909E+00
ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78435E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.84707E+00
ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.89429E+00
ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.80192E+00
ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.81843E+00
ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.78954E+00
ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.77065E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.79994E+00
ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.77067E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.78767E+00
ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.78273E+00
ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.75455E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74156E+00
ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.82250E+00
ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78099E+00
ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.85918E+00
ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.77476E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.77603E+00
ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76371E+00
ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.76202E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.86029E+00
ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81034E+00
ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.75422E+00
ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.89476E+00
ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.87025E+00
ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87861E+00
ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.80499E+00
ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74155E+00
ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.83685E+00
ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74613E+00
ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.79790E+00
ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.79557E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.82361E+00
ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.77804E+00
ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78119E+00
ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.80841E+00
ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.77222E+00
ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.84718E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.75729E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.77658E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.88439E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.78526E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.76211E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.75289E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86092E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86182E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81156E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85431E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.85596E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85417E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.82719E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83681E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.78395E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.85505E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.79728E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.77817E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86184E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76966E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.80967E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.76856E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.78555E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86061E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.75960E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.80943E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84747E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80671E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.77680E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.78300E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84471E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.81374E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.78089E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78110E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_6.float opened.
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 11.0000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_92.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_92.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_92.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 373.393, 4.38922, 44.1848, 9.02193, 237.922, 50.7313, 0, 11.8537, 15.2901, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 2.307969E-03,0.440803,0.371585,42.4057,1.721663E-02,2.0452,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 2, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:31:06 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 10.836 4.507 -13.010 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 11.607 5.536 -14.208 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_92.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/wwsp2_15/run973/structures/it8/wwsp2_15_92.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HB1 ) OR ( segid "A " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87478E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80697E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86325E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90987E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.76959E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.75272E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83164E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.86046E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.84427E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87236E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.86730E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.87450E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.88155E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86639E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.84281E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79945E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83378E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.87005E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83146E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.81809E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87965E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.86383E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.81860E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87153E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.86251E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78240E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.85886E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.83145E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.86146E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.83199E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.86337E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.79691E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.83683E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.85436E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87882E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.74922E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.85974E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83640E+00
ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83169E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86323E+00
ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.87923E+00
ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83590E+00
ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78893E+00
ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84542E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.86107E+00
ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.85532E+00
ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.87427E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.80665E+00
ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.83174E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.79188E+00
ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.90179E+00
ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.83200E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.86400E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.77359E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.79545E+00
ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.88179E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.80491E+00
ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.85663E+00
ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83821E+00
ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90927E+00
ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86898E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.76657E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.80708E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.87417E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.83302E+00
ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.79312E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.84785E+00
ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91068E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81582E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.84939E+00
ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91034E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.83053E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.77334E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.83671E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.82698E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.78431E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.83199E+00
ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.86074E+00
ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.82989E+00
ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.83099E+00
ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.83196E+00
ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.77435E+00
ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.86255E+00
ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91082E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.78140E+00
ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.79450E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.80820E+00
ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.53000E+01 0.81822E+00
ARIEXC: peak, lower, upper, distance 158 0.20000E+01 0.46000E+01 0.84015E+00
ARIEXC: peak, lower, upper, distance 163 0.18000E+01 0.38000E+01 0.79649E+00
ARIEXC: peak, lower, upper, distance 164 0.20000E+01 0.54000E+01 0.86531E+00
ARIEXC: peak, lower, upper, distance 167 0.16000E+01 0.26000E+01 0.91004E+00
ARIEXC: peak, lower, upper, distance 172 0.20000E+01 0.54000E+01 0.89338E+00
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ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.60000E+01 0.77708E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.45000E+01 0.81047E+00
ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.28000E+01 0.88155E+00
ARIEXC: peak, lower, upper, distance 49 0.19000E+01 0.41000E+01 0.83589E+00
ARIEXC: peak, lower, upper, distance 50 0.19000E+01 0.47000E+01 0.78554E+00
ARIEXC: peak, lower, upper, distance 52 0.20000E+01 0.50000E+01 0.80715E+00
ARIEXC: peak, lower, upper, distance 53 0.19000E+01 0.41000E+01 0.84617E+00
ARIEXC: peak, lower, upper, distance 70 0.18000E+01 0.38000E+01 0.84121E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.56000E+01 0.81541E+00
ARIEXC: peak, lower, upper, distance 90 0.19000E+01 0.47000E+01 0.88005E+00
ARIEXC: peak, lower, upper, distance 94 0.16000E+01 0.28000E+01 0.87846E+00
ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.49000E+01 0.80295E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.60000E+01 0.77354E+00
ARIEXC: peak, lower, upper, distance 104 0.19000E+01 0.41000E+01 0.83527E+00
ARIEXC: peak, lower, upper, distance 105 0.18000E+01 0.36000E+01 0.81840E+00
ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.41000E+01 0.85016E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.78885E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.39000E+01 0.85127E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.45000E+01 0.81859E+00
ARIEXC: peak, lower, upper, distance 128 0.17000E+01 0.29000E+01 0.87153E+00
ARIEXC: peak, lower, upper, distance 129 0.20000E+01 0.54000E+01 0.79179E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.58000E+01 0.81075E+00
ARIEXC: peak, lower, upper, distance 132 0.20000E+01 0.50000E+01 0.85774E+00
ARIEXC: peak, lower, upper, distance 135 0.18000E+01 0.38000E+01 0.83640E+00
ARIEXC: peak, lower, upper, distance 136 0.18000E+01 0.38000E+01 0.86188E+00
ARIEXC: peak, lower, upper, distance 137 0.19000E+01 0.45000E+01 0.80623E+00
ARIEXC: peak, lower, upper, distance 138 0.20000E+01 0.54000E+01 0.79749E+00
ARIEXC: peak, lower, upper, distance 139 0.20000E+01 0.48000E+01 0.79246E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.34000E+01 0.84935E+00
ARIEXC: peak, lower, upper, distance 148 0.19000E+01 0.41000E+01 0.86614E+00
ARIEXC: peak, lower, upper, distance 149 0.20000E+01 0.50000E+01 0.83118E+00
ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.80122E+00
ARIEXC: peak, lower, upper, distance 152 0.20000E+01 0.60000E+01 0.74221E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.81146E+00
ARIEXC: peak, lower, upper, distance 155 0.20000E+01 0.54000E+01 0.78107E+00
ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.52000E+01 0.86796E+00
ARIEXC: peak, lower, upper, distance 172 0.17000E+01 0.33000E+01 0.84409E+00
ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.80779E+00
ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.83683E+00
ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.81077E+00
ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.85807E+00
ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80588E+00
ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.80200E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.78186E+00
ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83590E+00
ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84542E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.81691E+00
ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.82481E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.80856E+00
ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.90409E+00
ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83642E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.79251E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.77037E+00
ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.83776E+00
ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.86651E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.81716E+00
ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83542E+00
ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.78250E+00
ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.85613E+00
ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.83671E+00
ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.76734E+00
ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.84939E+00
ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.86251E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.79791E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.74034E+00
ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.81708E+00
ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78353E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.77625E+00
ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.88705E+00
ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.79962E+00
ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.79549E+00
ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.77932E+00
ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76594E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.79756E+00
ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.76434E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.84634E+00
ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.78627E+00
ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.75298E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74177E+00
ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81582E+00
ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78659E+00
ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.85042E+00
ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.76244E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.76668E+00
ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76662E+00
ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.75795E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.81658E+00
ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81639E+00
ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.77953E+00
ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88012E+00
ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.79010E+00
ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87980E+00
ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.80208E+00
ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74098E+00
ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.83787E+00
ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.78013E+00
ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.78519E+00
ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.81246E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.80389E+00
ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.77306E+00
ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78653E+00
ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.80491E+00
ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.76724E+00
ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.78066E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.78212E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.77880E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.87037E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.78852E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.79433E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.81728E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86081E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86173E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.88513E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85393E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.79749E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85434E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.83616E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.84735E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.79984E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.88145E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.80315E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.81073E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86168E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.75094E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.75507E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.73229E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.77723E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86060E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.75210E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.82183E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84804E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80530E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.77621E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.81318E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84478E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.75201E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.75424E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78406E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_92.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HB1 ) OR ( segid "A " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 12.0000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_112.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_112.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_112.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 382.634, 3.79474, 39.9797, 7.46288, 224.583, 50.1759, 0, 53.9642, 2.67358, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 2.145988E-03,0.419303,0.337958,42.2567,0.114446,0.855221,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 1, 1, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:34:19 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -16.783 5.812 -8.678 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -17.012 5.809 -10.420 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_112.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/wwsp2_15/run973/structures/it8/wwsp2_15_112.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HG1 ) OR ( segid "A " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87898E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80560E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.85959E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90985E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77336E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.86855E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.86003E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.83143E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83406E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87083E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.88000E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.84585E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87820E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86531E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.79876E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79925E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83635E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.85036E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.86156E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.83636E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87185E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.83159E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82489E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87181E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.86820E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78678E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.86059E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.83147E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.80158E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.83162E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.86622E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.79805E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84370E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83210E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87926E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.74680E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.83159E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.84242E+00
ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83166E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.83169E+00
ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88141E+00
ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83592E+00
ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78719E+00
ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84873E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.83330E+00
ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.83182E+00
ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.85556E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.75526E+00
ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.86305E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.78100E+00
ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89973E+00
ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85911E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.86491E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.78078E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.77703E+00
ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.87886E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.78900E+00
ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.86459E+00
ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83425E+00
ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90870E+00
ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86936E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.75944E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.84264E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.82234E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.86961E+00
ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.79817E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.86965E+00
ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91037E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.82205E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.85319E+00
ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91041E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.82144E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.76909E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.83553E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.81848E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.77605E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.83189E+00
ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.86182E+00
ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.83144E+00
ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.82946E+00
ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.83192E+00
ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.75247E+00
ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.83186E+00
ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91083E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.82849E+00
ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.87264E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.78998E+00
ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.53000E+01 0.80226E+00
ARIEXC: peak, lower, upper, distance 158 0.20000E+01 0.46000E+01 0.85180E+00
ARIEXC: peak, lower, upper, distance 163 0.18000E+01 0.38000E+01 0.82144E+00
ARIEXC: peak, lower, upper, distance 164 0.20000E+01 0.54000E+01 0.83671E+00
ARIEXC: peak, lower, upper, distance 167 0.16000E+01 0.26000E+01 0.91001E+00
ARIEXC: peak, lower, upper, distance 172 0.20000E+01 0.54000E+01 0.88456E+00
ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.80874E+00
ARIEXC: peak, lower, upper, distance 184 0.20000E+01 0.52000E+01 0.76040E+00
ARIEXC: peak, lower, upper, distance 186 0.15000E+01 0.27000E+01 0.91001E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.43000E+01 0.83167E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.50000E+01 0.86270E+00
ARIEXC: peak, lower, upper, distance 190 0.18000E+01 0.36000E+01 0.86441E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.41000E+01 0.83534E+00
ARIEXC: peak, lower, upper, distance 195 0.14000E+01 0.22000E+01 0.91011E+00
ARIEXC: peak, lower, upper, distance 197 0.19000E+01 0.43000E+01 0.85506E+00
ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.60000E+01 0.79168E+00
ARIEXC: peak, lower, upper, distance 200 0.20000E+01 0.58000E+01 0.81203E+00
ARIEXC: peak, lower, upper, distance 201 0.20000E+01 0.54000E+01 0.80845E+00
ARIEXC: peak, lower, upper, distance 202 0.19000E+01 0.41000E+01 0.89552E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.48000E+01 0.85574E+00
ARIEXC: peak, lower, upper, distance 204 0.19000E+01 0.39000E+01 0.83217E+00
ARIEXC: peak, lower, upper, distance 205 0.18000E+01 0.40000E+01 0.86116E+00
ARIEXC: peak, lower, upper, distance 208 0.19000E+01 0.43000E+01 0.83214E+00
ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.41000E+01 0.86224E+00
ARIEXC: peak, lower, upper, distance 210 0.14000E+01 0.22000E+01 0.91022E+00
ARIEXC: peak, lower, upper, distance 211 0.19000E+01 0.47000E+01 0.82032E+00
ARIEXC: peak, lower, upper, distance 212 0.20000E+01 0.52000E+01 0.80342E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.76121E+00
ARIEXC: peak, lower, upper, distance 220 0.20000E+01 0.46000E+01 0.87320E+00
ARIEXC: peak, lower, upper, distance 221 0.20000E+01 0.50000E+01 0.81022E+00
ARIEXC: peak, lower, upper, distance 224 0.19000E+01 0.49000E+01 0.83216E+00
ARIEXC: peak, lower, upper, distance 228 0.19000E+01 0.47000E+01 0.79964E+00
ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.43000E+01 0.85751E+00
ARIEXC: peak, lower, upper, distance 234 0.20000E+01 0.60000E+01 0.78374E+00
ARIEXC: peak, lower, upper, distance 235 0.20000E+01 0.48000E+01 0.86156E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.80304E+00
ARIEXC: peak, lower, upper, distance 239 0.15000E+01 0.23000E+01 0.91014E+00
ARIEXC: peak, lower, upper, distance 240 0.20000E+01 0.60000E+01 0.78784E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.77460E+00
ARIEXC: peak, lower, upper, distance 243 0.19000E+01 0.45000E+01 0.78990E+00
ARIEXC: peak, lower, upper, distance 244 0.19000E+01 0.49000E+01 0.78818E+00
ARIEXC: peak, lower, upper, distance 245 0.19000E+01 0.60000E+01 0.76189E+00
ARIEXC: peak, lower, upper, distance 246 0.20000E+01 0.54000E+01 0.83959E+00
ARIEXC: peak, lower, upper, distance 250 0.19000E+01 0.39000E+01 0.86446E+00
ARIEXC: peak, lower, upper, distance 251 0.20000E+01 0.60000E+01 0.80556E+00
ARIEXC: peak, lower, upper, distance 252 0.20000E+01 0.50000E+01 0.81604E+00
ARIEXC: peak, lower, upper, distance 254 0.19000E+01 0.49000E+01 0.80504E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.58000E+01 0.78603E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.60000E+01 0.79729E+00
ARIEXC: peak, lower, upper, distance 258 0.20000E+01 0.50000E+01 0.79196E+00
ARIEXC: peak, lower, upper, distance 259 0.20000E+01 0.60000E+01 0.79786E+00
ARIEXC: peak, lower, upper, distance 260 0.20000E+01 0.52000E+01 0.83501E+00
ARIEXC: peak, lower, upper, distance 263 0.19000E+01 0.43000E+01 0.87069E+00
ARIEXC: peak, lower, upper, distance 264 0.19000E+01 0.57000E+01 0.83540E+00
ARIEXC: peak, lower, upper, distance 266 0.20000E+01 0.52000E+01 0.83300E+00
ARIEXC: peak, lower, upper, distance 268 0.20000E+01 0.50000E+01 0.85598E+00
ARIEXC: peak, lower, upper, distance 269 0.20000E+01 0.60000E+01 0.80799E+00
ARIEXC: peak, lower, upper, distance 274 0.20000E+01 0.60000E+01 0.80710E+00
ARIEXC: peak, lower, upper, distance 275 0.20000E+01 0.60000E+01 0.79553E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.45000E+01 0.83737E+00
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ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.79328E+00
ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.83955E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.80929E+00
ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83509E+00
ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.81643E+00
ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.80125E+00
ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.83553E+00
ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.76816E+00
ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.85319E+00
ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.86820E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.79724E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.73958E+00
ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.82723E+00
ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78231E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.80164E+00
ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.88212E+00
ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.79964E+00
ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.80719E+00
ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.78105E+00
ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76344E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.81247E+00
ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.75578E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.77477E+00
ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.79342E+00
ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.74746E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74183E+00
ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.82205E+00
ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78848E+00
ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.86270E+00
ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.77147E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.77133E+00
ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.77014E+00
ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.76739E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.84181E+00
ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81399E+00
ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.77709E+00
ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88822E+00
ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.85519E+00
ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87964E+00
ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81972E+00
ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74143E+00
ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.83658E+00
ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74555E+00
ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.76826E+00
ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.82956E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.86623E+00
ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.76608E+00
ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78941E+00
ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.78900E+00
ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.81263E+00
ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.79367E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.75459E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78240E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.82382E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.77363E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.73966E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.75432E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86078E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86171E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81090E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85403E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.79816E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85416E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.85516E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83070E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.77586E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.83988E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78629E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.78558E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86151E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76180E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.82537E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.70667E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.82293E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86081E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.81207E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.87786E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83737E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79553E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.76366E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.82725E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84496E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.85484E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79437E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.85029E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_112.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HG1 ) OR ( segid "A " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 13.0000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_5.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_5.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_5.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 456.372, 7.57582, 63.7177, 19.1599, 259.146, 79.8436, 0, 24.0616, 2.86813, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 3.032154E-03,0.529344,0.541509,42.9025,2.455065E-02,0.885791,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 1, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:17:10 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -6.248 -3.268 -11.499 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -7.244 -4.238 -12.574 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_5.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/wwsp2_15/run973/structures/it8/wwsp2_15_5.float opened.
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HB1 ) OR ( segid "A " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HG1 ) OR ( segid "B " and resid 48 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.88081E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.84608E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86523E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90982E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.76896E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.75074E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83208E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.86014E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83374E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87059E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.86470E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.83429E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.88075E+00
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ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.80910E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.76852E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.77267E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.85864E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.85220E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.78015E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.87304E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86087E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86168E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.88000E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85417E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.81687E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85419E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.84707E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83327E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.85048E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.78269E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78582E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.75543E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86182E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76590E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.76021E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.75929E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.75083E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86075E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.78297E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.89231E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83339E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79470E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.79964E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.73351E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84535E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.84887E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.78167E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.80378E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_5.float opened.
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HB1 ) OR ( segid "A " and resid 6 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HG1 ) OR ( segid "B " and resid 48 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 14.0000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_101.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_101.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_101.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 497.013, 6.50089, 67.2764, 12.0963, 239.631, 67.4871, 0, 88.3626, 15.6584, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 2.808813E-03,0.543925,0.430264,41.9311,0.246291,2.06969,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 2, 2, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:32:34 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -12.877 -9.393 15.010 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -14.091 -8.464 14.144 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_101.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/wwsp2_15/run973/structures/it8/wwsp2_15_101.float opened.
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87190E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80777E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86046E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90982E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77554E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.78515E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83136E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85939E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83374E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87052E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.88083E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.83852E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87733E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86220E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.79868E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79875E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83679E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.89937E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83131E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.83240E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87797E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.85884E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82578E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87180E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.83408E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78628E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83152E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.85986E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.83183E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.85649E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.87079E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.79483E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.83972E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83153E+00
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ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.77104E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.78745E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86073E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.76047E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.80552E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84730E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80660E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.79698E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.81481E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84485E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.77696E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.76991E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78115E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_101.float opened.
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 15.0000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_98.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_98.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_98.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 581.222, 12.3436, 68.7731, 10.8646, 242.709, 109.484, 0, 130.031, 7.01666, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 3.870409E-03,0.549942,0.407771,43.3729,0.175892,1.38547,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 3, 2, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:32:12 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 14.366 11.943 0.803 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 15.306 12.963 1.882 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_98.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/wwsp2_15/run973/structures/it8/wwsp2_15_98.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HD1 ) OR ( segid "A " and resid 7 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.85945E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80415E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86207E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90987E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.78977E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.81100E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.85983E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.83132E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.87001E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.83339E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.87714E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.84213E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87927E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86693E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.84499E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79882E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83601E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.82652E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83148E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.86990E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87156E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.83158E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82710E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87142E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.86276E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78897E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83157E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.86020E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.83071E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.83153E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.83262E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.83448E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84193E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83158E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87924E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77613E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.83161E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.84251E+00
ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83158E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86092E+00
ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88041E+00
ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83867E+00
ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78751E+00
ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84230E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.83209E+00
ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.83156E+00
ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.83525E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.76178E+00
ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.85335E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.79203E+00
ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.81924E+00
ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85575E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.86774E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.78054E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.78519E+00
ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.87761E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.78024E+00
ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.83163E+00
ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.89342E+00
ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.91029E+00
ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.85111E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.75918E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.84713E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.82021E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.86846E+00
ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.83724E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.86812E+00
ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91102E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81326E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.86597E+00
ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91025E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.82619E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.77511E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.83588E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.83244E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.77404E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.83218E+00
ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.83192E+00
ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.82688E+00
ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.83416E+00
ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.86095E+00
ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.77455E+00
ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.86312E+00
ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91076E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.85452E+00
ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.89202E+00
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ARIEXC: peak, lower, upper, distance 6 0.19000E+01 0.60000E+01 0.78204E+00
ARIEXC: peak, lower, upper, distance 8 0.20000E+01 0.60000E+01 0.80421E+00
ARIEXC: peak, lower, upper, distance 9 0.19000E+01 0.51000E+01 0.85440E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.47000E+01 0.86266E+00
ARIEXC: peak, lower, upper, distance 20 0.18000E+01 0.36000E+01 0.83738E+00
ARIEXC: peak, lower, upper, distance 23 0.19000E+01 0.49000E+01 0.84230E+00
ARIEXC: peak, lower, upper, distance 28 0.20000E+01 0.52000E+01 0.77761E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.60000E+01 0.77655E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.45000E+01 0.80654E+00
ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.28000E+01 0.87927E+00
ARIEXC: peak, lower, upper, distance 49 0.19000E+01 0.41000E+01 0.83757E+00
ARIEXC: peak, lower, upper, distance 50 0.19000E+01 0.47000E+01 0.79773E+00
ARIEXC: peak, lower, upper, distance 52 0.20000E+01 0.50000E+01 0.86523E+00
ARIEXC: peak, lower, upper, distance 53 0.19000E+01 0.41000E+01 0.85487E+00
ARIEXC: peak, lower, upper, distance 70 0.18000E+01 0.38000E+01 0.84263E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.56000E+01 0.77649E+00
ARIEXC: peak, lower, upper, distance 90 0.19000E+01 0.47000E+01 0.81830E+00
ARIEXC: peak, lower, upper, distance 94 0.16000E+01 0.28000E+01 0.87037E+00
ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.49000E+01 0.82329E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.60000E+01 0.81177E+00
ARIEXC: peak, lower, upper, distance 104 0.19000E+01 0.41000E+01 0.83533E+00
ARIEXC: peak, lower, upper, distance 105 0.18000E+01 0.36000E+01 0.85672E+00
ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.41000E+01 0.80475E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.78567E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.39000E+01 0.84859E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.45000E+01 0.82702E+00
ARIEXC: peak, lower, upper, distance 128 0.17000E+01 0.29000E+01 0.87142E+00
ARIEXC: peak, lower, upper, distance 129 0.20000E+01 0.54000E+01 0.81228E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.58000E+01 0.79389E+00
ARIEXC: peak, lower, upper, distance 132 0.20000E+01 0.50000E+01 0.84913E+00
ARIEXC: peak, lower, upper, distance 135 0.18000E+01 0.38000E+01 0.84251E+00
ARIEXC: peak, lower, upper, distance 136 0.18000E+01 0.38000E+01 0.85568E+00
ARIEXC: peak, lower, upper, distance 137 0.19000E+01 0.45000E+01 0.80791E+00
ARIEXC: peak, lower, upper, distance 138 0.20000E+01 0.54000E+01 0.77889E+00
ARIEXC: peak, lower, upper, distance 139 0.20000E+01 0.48000E+01 0.79719E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.34000E+01 0.81542E+00
ARIEXC: peak, lower, upper, distance 148 0.19000E+01 0.41000E+01 0.84424E+00
ARIEXC: peak, lower, upper, distance 149 0.20000E+01 0.50000E+01 0.81047E+00
ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.80699E+00
ARIEXC: peak, lower, upper, distance 152 0.20000E+01 0.60000E+01 0.75924E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.82389E+00
ARIEXC: peak, lower, upper, distance 155 0.20000E+01 0.54000E+01 0.76489E+00
ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.52000E+01 0.85679E+00
ARIEXC: peak, lower, upper, distance 172 0.17000E+01 0.33000E+01 0.85580E+00
ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.88822E+00
ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.84193E+00
ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.81548E+00
ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.85804E+00
ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80799E+00
ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.77464E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.78116E+00
ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83867E+00
ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84230E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.80785E+00
ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.90013E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.79159E+00
ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.83105E+00
ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83808E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.86573E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.77091E+00
ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.80705E+00
ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.84937E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.81117E+00
ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83522E+00
ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.79980E+00
ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.80102E+00
ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.83588E+00
ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.78365E+00
ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.86597E+00
ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.86276E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.76325E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.76527E+00
ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.81951E+00
ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78301E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.78302E+00
ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.86166E+00
ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.79565E+00
ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.80317E+00
ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.77571E+00
ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.75597E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.79509E+00
ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.75757E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.78500E+00
ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.80093E+00
ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.75022E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74169E+00
ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81326E+00
ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78433E+00
ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.85411E+00
ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.76909E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.80121E+00
ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76205E+00
ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.75582E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.82590E+00
ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.79802E+00
ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.72195E+00
ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88319E+00
ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.84137E+00
ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87906E+00
ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81613E+00
ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.76188E+00
ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.87234E+00
ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.75676E+00
ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.79211E+00
ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.84357E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.84704E+00
ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.76584E+00
ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78980E+00
ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.78024E+00
ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.78322E+00
ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.79524E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.81311E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78421E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.81104E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.75597E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.76408E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74867E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86078E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86172E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.83464E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85358E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.84875E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85440E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.87768E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.82248E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.76373E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.82047E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78650E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.74583E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86133E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.74622E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.80672E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.70100E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.83672E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86083E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.84268E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.85500E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83533E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79508E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.81343E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.76108E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84490E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.82231E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.76426E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78845E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_98.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HD1 ) OR ( segid "A " and resid 7 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 16.0000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_122.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_122.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_122.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 678.038, 1.712, 292.087, 133.753, 221.133, 28.374, 0, 0.745377, 0.23327, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.441413E-03,1.13335,1.43074,41.4857,4.324247E-03,0.252616,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:35:58 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -13.381 -12.090 -7.329 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -12.353 -12.640 -6.014 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_122.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/wwsp2_15/run973/structures/it8/wwsp2_15_122.float opened.
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 18 and name HA1 ) OR ( segid "A " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87547E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80786E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86181E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90985E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77450E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.77649E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.86016E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.83139E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83412E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87086E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.87864E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.84537E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87844E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86362E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.84161E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79894E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83649E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.85476E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83133E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.84070E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87522E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.86001E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82848E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87158E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.86797E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78753E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83207E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.85480E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.86452E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.83152E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.86839E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.81219E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.83986E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83154E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87959E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77505E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.86110E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.84231E+00
ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83157E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86427E+00
ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88083E+00
ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83650E+00
ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78821E+00
ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84451E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.85828E+00
ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.83161E+00
ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.85610E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.77128E+00
ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.86309E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.78267E+00
ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89695E+00
ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85337E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.87022E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.78158E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.80074E+00
ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.88042E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.80045E+00
ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.86246E+00
ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83728E+00
ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90866E+00
ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86904E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.83675E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.84959E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.82662E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.84810E+00
ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.83531E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.83307E+00
ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91037E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81485E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.83516E+00
ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91033E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.78157E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.84295E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.85467E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.82730E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.78714E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.86036E+00
ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.86193E+00
ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.80369E+00
ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.85918E+00
ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.86211E+00
ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.80861E+00
ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.83207E+00
ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91080E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.82133E+00
ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.88555E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.80761E+00
ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.53000E+01 0.80771E+00
ARIEXC: peak, lower, upper, distance 158 0.20000E+01 0.46000E+01 0.84838E+00
ARIEXC: peak, lower, upper, distance 163 0.18000E+01 0.38000E+01 0.80535E+00
ARIEXC: peak, lower, upper, distance 164 0.20000E+01 0.54000E+01 0.84390E+00
ARIEXC: peak, lower, upper, distance 167 0.16000E+01 0.26000E+01 0.90994E+00
ARIEXC: peak, lower, upper, distance 172 0.20000E+01 0.54000E+01 0.88629E+00
ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.79857E+00
ARIEXC: peak, lower, upper, distance 184 0.20000E+01 0.52000E+01 0.76379E+00
ARIEXC: peak, lower, upper, distance 186 0.15000E+01 0.27000E+01 0.91007E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.43000E+01 0.83148E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.50000E+01 0.85870E+00
ARIEXC: peak, lower, upper, distance 190 0.18000E+01 0.36000E+01 0.86056E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.41000E+01 0.87472E+00
ARIEXC: peak, lower, upper, distance 195 0.14000E+01 0.22000E+01 0.91008E+00
ARIEXC: peak, lower, upper, distance 197 0.19000E+01 0.43000E+01 0.85928E+00
ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.60000E+01 0.80124E+00
ARIEXC: peak, lower, upper, distance 200 0.20000E+01 0.58000E+01 0.83640E+00
ARIEXC: peak, lower, upper, distance 201 0.20000E+01 0.54000E+01 0.80778E+00
ARIEXC: peak, lower, upper, distance 202 0.19000E+01 0.41000E+01 0.90452E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.48000E+01 0.85745E+00
ARIEXC: peak, lower, upper, distance 204 0.19000E+01 0.39000E+01 0.86106E+00
ARIEXC: peak, lower, upper, distance 205 0.18000E+01 0.40000E+01 0.83216E+00
ARIEXC: peak, lower, upper, distance 208 0.19000E+01 0.43000E+01 0.86235E+00
ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.41000E+01 0.83217E+00
ARIEXC: peak, lower, upper, distance 210 0.14000E+01 0.22000E+01 0.91020E+00
ARIEXC: peak, lower, upper, distance 211 0.19000E+01 0.47000E+01 0.82967E+00
ARIEXC: peak, lower, upper, distance 212 0.20000E+01 0.52000E+01 0.89348E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.77923E+00
ARIEXC: peak, lower, upper, distance 220 0.20000E+01 0.46000E+01 0.80658E+00
ARIEXC: peak, lower, upper, distance 221 0.20000E+01 0.50000E+01 0.86408E+00
ARIEXC: peak, lower, upper, distance 224 0.19000E+01 0.49000E+01 0.87318E+00
ARIEXC: peak, lower, upper, distance 228 0.19000E+01 0.47000E+01 0.79788E+00
ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.43000E+01 0.85871E+00
ARIEXC: peak, lower, upper, distance 234 0.20000E+01 0.60000E+01 0.78250E+00
ARIEXC: peak, lower, upper, distance 235 0.20000E+01 0.48000E+01 0.86809E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.80195E+00
ARIEXC: peak, lower, upper, distance 239 0.15000E+01 0.23000E+01 0.91012E+00
ARIEXC: peak, lower, upper, distance 240 0.20000E+01 0.60000E+01 0.78462E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.77246E+00
ARIEXC: peak, lower, upper, distance 243 0.19000E+01 0.45000E+01 0.80044E+00
ARIEXC: peak, lower, upper, distance 244 0.19000E+01 0.49000E+01 0.81843E+00
ARIEXC: peak, lower, upper, distance 245 0.19000E+01 0.60000E+01 0.75790E+00
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ARIEXC: peak, lower, upper, distance 172 0.17000E+01 0.33000E+01 0.85701E+00
ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.80323E+00
ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.83986E+00
ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.81915E+00
ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.86056E+00
ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80778E+00
ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.79813E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.78216E+00
ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83650E+00
ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84451E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.81569E+00
ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.90452E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.80373E+00
ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.82967E+00
ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83696E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.76131E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.77746E+00
ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.79940E+00
ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.85661E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.81073E+00
ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83522E+00
ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.80289E+00
ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.80084E+00
ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.85467E+00
ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.78992E+00
ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.83516E+00
ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.86797E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.80771E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.74099E+00
ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.81374E+00
ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78362E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.77579E+00
ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.87804E+00
ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.79788E+00
ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.80812E+00
ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.77946E+00
ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76036E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.81223E+00
ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.76533E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.77352E+00
ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.77961E+00
ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.74952E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74142E+00
ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81485E+00
ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78596E+00
ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.85870E+00
ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.77099E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.76583E+00
ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76416E+00
ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.76586E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.85461E+00
ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81238E+00
ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.75636E+00
ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.87922E+00
ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.84638E+00
ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.88011E+00
ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81713E+00
ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74198E+00
ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.84197E+00
ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74599E+00
ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.76566E+00
ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.81609E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.83705E+00
ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.77078E+00
ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.77854E+00
ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.80045E+00
ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.79034E+00
ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.78877E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.76831E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78054E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.89117E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.81173E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74107E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74859E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86090E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86174E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.85365E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85407E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.85666E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85416E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.85234E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83196E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.78216E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.85028E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78713E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.79120E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86184E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76915E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.79323E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.75499E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.77470E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86066E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.80151E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.85931E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84255E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79735E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.77020E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.82435E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84471E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.78424E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.75198E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.81525E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_122.float opened.
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 18 and name HA1 ) OR ( segid "A " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 17.0000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_138.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_138.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_138.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 690.555, 1.80355, 291.544, 137.094, 221.974, 34.0786, 0, 1.34271, 2.7193, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.479452E-03,1.1323,1.4485,42.0801,5.838485E-03,0.862502,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 1, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:38:36 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -14.831 -6.188 2.389 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -13.269 -5.841 1.664 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_138.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/wwsp2_15/run973/structures/it8/wwsp2_15_138.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.88057E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80654E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86257E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90982E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77675E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.83435E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.85806E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.86341E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83402E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87087E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.87049E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.84500E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87617E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86217E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.79872E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79885E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83993E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.82948E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83144E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.85177E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87161E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.83136E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82865E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87151E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.83370E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78672E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.85811E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.83163E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.83402E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.83165E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.83525E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.80738E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84334E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83159E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87991E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77460E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.85459E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.84261E+00
ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83160E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86507E+00
ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88193E+00
ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83671E+00
ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78692E+00
ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.85124E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.83662E+00
ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.85507E+00
ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.86748E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.75610E+00
ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.86204E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.78057E+00
ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89388E+00
ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85490E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.86895E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.78131E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.79806E+00
ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.88022E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.79914E+00
ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.86181E+00
ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83808E+00
ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90862E+00
ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86902E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.75971E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.84694E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.82101E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.86918E+00
ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.79811E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.86932E+00
ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91053E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.82471E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.85569E+00
ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91041E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.83873E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.77958E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.83504E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.81665E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.77458E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.85800E+00
ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.86195E+00
ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.80341E+00
ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.85994E+00
ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.83188E+00
ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.75252E+00
ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.86276E+00
ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91082E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.82155E+00
ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.87560E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.79645E+00
ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.53000E+01 0.80415E+00
ARIEXC: peak, lower, upper, distance 158 0.20000E+01 0.46000E+01 0.84880E+00
ARIEXC: peak, lower, upper, distance 163 0.18000E+01 0.38000E+01 0.80061E+00
ARIEXC: peak, lower, upper, distance 164 0.20000E+01 0.54000E+01 0.83972E+00
ARIEXC: peak, lower, upper, distance 167 0.16000E+01 0.26000E+01 0.91009E+00
ARIEXC: peak, lower, upper, distance 172 0.20000E+01 0.54000E+01 0.86056E+00
ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.80940E+00
ARIEXC: peak, lower, upper, distance 184 0.20000E+01 0.52000E+01 0.77529E+00
ARIEXC: peak, lower, upper, distance 186 0.15000E+01 0.27000E+01 0.91008E+00
ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.43000E+01 0.83138E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.50000E+01 0.85970E+00
ARIEXC: peak, lower, upper, distance 190 0.18000E+01 0.36000E+01 0.85488E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.41000E+01 0.87327E+00
ARIEXC: peak, lower, upper, distance 195 0.14000E+01 0.22000E+01 0.91004E+00
ARIEXC: peak, lower, upper, distance 197 0.19000E+01 0.43000E+01 0.86037E+00
ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.60000E+01 0.79181E+00
ARIEXC: peak, lower, upper, distance 200 0.20000E+01 0.58000E+01 0.81249E+00
ARIEXC: peak, lower, upper, distance 201 0.20000E+01 0.54000E+01 0.80778E+00
ARIEXC: peak, lower, upper, distance 202 0.19000E+01 0.41000E+01 0.81774E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.48000E+01 0.83199E+00
ARIEXC: peak, lower, upper, distance 204 0.19000E+01 0.39000E+01 0.86026E+00
ARIEXC: peak, lower, upper, distance 205 0.18000E+01 0.40000E+01 0.86435E+00
ARIEXC: peak, lower, upper, distance 208 0.19000E+01 0.43000E+01 0.86089E+00
ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.41000E+01 0.83214E+00
ARIEXC: peak, lower, upper, distance 210 0.14000E+01 0.22000E+01 0.91030E+00
ARIEXC: peak, lower, upper, distance 211 0.19000E+01 0.47000E+01 0.89314E+00
ARIEXC: peak, lower, upper, distance 212 0.20000E+01 0.52000E+01 0.82865E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.76077E+00
ARIEXC: peak, lower, upper, distance 220 0.20000E+01 0.46000E+01 0.81015E+00
ARIEXC: peak, lower, upper, distance 221 0.20000E+01 0.50000E+01 0.87304E+00
ARIEXC: peak, lower, upper, distance 224 0.19000E+01 0.49000E+01 0.85934E+00
ARIEXC: peak, lower, upper, distance 228 0.19000E+01 0.47000E+01 0.79936E+00
ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.43000E+01 0.85492E+00
ARIEXC: peak, lower, upper, distance 234 0.20000E+01 0.60000E+01 0.77995E+00
ARIEXC: peak, lower, upper, distance 235 0.20000E+01 0.48000E+01 0.86942E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.80351E+00
ARIEXC: peak, lower, upper, distance 239 0.15000E+01 0.23000E+01 0.91000E+00
ARIEXC: peak, lower, upper, distance 240 0.20000E+01 0.60000E+01 0.78360E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.77565E+00
ARIEXC: peak, lower, upper, distance 243 0.19000E+01 0.45000E+01 0.79455E+00
ARIEXC: peak, lower, upper, distance 244 0.19000E+01 0.49000E+01 0.80618E+00
ARIEXC: peak, lower, upper, distance 245 0.19000E+01 0.60000E+01 0.76194E+00
ARIEXC: peak, lower, upper, distance 246 0.20000E+01 0.54000E+01 0.84789E+00
ARIEXC: peak, lower, upper, distance 250 0.19000E+01 0.39000E+01 0.86437E+00
ARIEXC: peak, lower, upper, distance 251 0.20000E+01 0.60000E+01 0.80863E+00
ARIEXC: peak, lower, upper, distance 252 0.20000E+01 0.50000E+01 0.80806E+00
ARIEXC: peak, lower, upper, distance 254 0.19000E+01 0.49000E+01 0.80811E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.58000E+01 0.78780E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.60000E+01 0.79706E+00
ARIEXC: peak, lower, upper, distance 258 0.20000E+01 0.50000E+01 0.79218E+00
ARIEXC: peak, lower, upper, distance 259 0.20000E+01 0.60000E+01 0.79783E+00
ARIEXC: peak, lower, upper, distance 260 0.20000E+01 0.52000E+01 0.83438E+00
ARIEXC: peak, lower, upper, distance 263 0.19000E+01 0.43000E+01 0.87122E+00
ARIEXC: peak, lower, upper, distance 264 0.19000E+01 0.57000E+01 0.83615E+00
ARIEXC: peak, lower, upper, distance 266 0.20000E+01 0.52000E+01 0.83309E+00
ARIEXC: peak, lower, upper, distance 268 0.20000E+01 0.50000E+01 0.85711E+00
ARIEXC: peak, lower, upper, distance 269 0.20000E+01 0.60000E+01 0.80809E+00
ARIEXC: peak, lower, upper, distance 274 0.20000E+01 0.60000E+01 0.80784E+00
ARIEXC: peak, lower, upper, distance 275 0.20000E+01 0.60000E+01 0.79961E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.45000E+01 0.84573E+00
ARIEXC: peak, lower, upper, distance 282 0.14000E+01 0.24000E+01 0.90958E+00
ARIEXC: peak, lower, upper, distance 284 0.18000E+01 0.38000E+01 0.84832E+00
ARIEXC: peak, lower, upper, distance 285 0.20000E+01 0.60000E+01 0.85001E+00
ARIEXC: peak, lower, upper, distance 286 0.20000E+01 0.54000E+01 0.79065E+00
ARIEXC: peak, lower, upper, distance 287 0.20000E+01 0.54000E+01 0.81417E+00
ARIEXC: peak, lower, upper, distance 290 0.19000E+01 0.43000E+01 0.83295E+00
ARIEXC: peak, lower, upper, distance 291 0.17000E+01 0.33000E+01 0.86858E+00
ARIEXC: peak, lower, upper, distance 292 0.19000E+01 0.45000E+01 0.85994E+00
ARIEXC: peak, lower, upper, distance 294 0.19000E+01 0.47000E+01 0.86161E+00
ARIEXC: peak, lower, upper, distance 300 0.20000E+01 0.48000E+01 0.82786E+00
ARIEXC: peak, lower, upper, distance 308 0.19000E+01 0.39000E+01 0.83301E+00
ARIEXC: peak, lower, upper, distance 309 0.19000E+01 0.45000E+01 0.86980E+00
ARIEXC: peak, lower, upper, distance 310 0.19000E+01 0.39000E+01 0.83323E+00
ARIEXC: peak, lower, upper, distance 311 0.20000E+01 0.54000E+01 0.86967E+00
ARIEXC: peak, lower, upper, distance 313 0.19000E+01 0.43000E+01 0.86890E+00
ARIEXC: peak, lower, upper, distance 314 0.16000E+01 0.26000E+01 0.90890E+00
ARIEXC: peak, lower, upper, distance 316 0.20000E+01 0.50000E+01 0.79278E+00
ARIEXC: peak, lower, upper, distance 327 0.20000E+01 0.56000E+01 0.78364E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.51000E+01 0.78011E+00
ARIEXC: peak, lower, upper, distance 331 0.16000E+01 0.30000E+01 0.86521E+00
ARIEXC: peak, lower, upper, distance 332 0.15000E+01 0.25000E+01 0.85539E+00
ARIEXC: peak, lower, upper, distance 333 0.18000E+01 0.36000E+01 0.86034E+00
ARIEXC: peak, lower, upper, distance 334 0.18000E+01 0.38000E+01 0.86924E+00
ARIEXC: peak, lower, upper, distance 337 0.19000E+01 0.37000E+01 0.83292E+00
ARIEXC: peak, lower, upper, distance 339 0.19000E+01 0.43000E+01 0.89921E+00
ARIEXC: peak, lower, upper, distance 340 0.19000E+01 0.43000E+01 0.81627E+00
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ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78482E+00
ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.85970E+00
ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.77710E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.76344E+00
ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76254E+00
ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.76235E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.80907E+00
ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81380E+00
ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.75726E+00
ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.87719E+00
ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.84950E+00
ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.88012E+00
ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.80813E+00
ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74397E+00
ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.87211E+00
ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74482E+00
ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.76962E+00
ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.79919E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.87044E+00
ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.76041E+00
ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.79207E+00
ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.79914E+00
ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.81283E+00
ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.82802E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.77013E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78244E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.89099E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.76718E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.75366E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.77864E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86086E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86169E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81457E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85424E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.79814E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85415E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.85881E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83010E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.78377E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.85001E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78172E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.75867E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86160E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76500E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.83187E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.70230E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.78011E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86085E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.78172E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.84404E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84573E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79961E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.80273E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.77066E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84480E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.87501E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79082E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.79009E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_138.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 18.0000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_58.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_58.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_58.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 694.359, 2.10025, 295.239, 133.116, 227.519, 34.8407, 0, 1.2131, 0.331266, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.596513E-03,1.13945,1.42733,42.1825,5.523077E-03,0.301037,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:25:43 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -17.179 -4.895 -8.240 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -18.821 -4.275 -8.146 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_58.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/wwsp2_15/run973/structures/it8/wwsp2_15_58.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 25 and name HB1 ) OR ( segid "A " and resid 25 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
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ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.75698E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86178E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.75238E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.75577E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.77114E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.76096E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86066E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.80849E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.85501E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.79674E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.84115E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.79145E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.75678E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84474E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.85707E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.80146E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78651E+00
COUNTV: 456 violations above 0.10000
ARIA> end
CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if
NEXTCD: condition evaluated as true
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_58.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 25 and name HB1 ) OR ( segid "A " and resid 25 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 19.0000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_29.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_29.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_29.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 694.978, 2.06539, 293.982, 135.123, 226.908, 34.383, 0, 1.93666, 0.579678, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.583205E-03,1.13702,1.43805,42.1042,6.993126E-03,0.398222,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:21:03 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -18.314 2.705 -0.952 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -18.998 3.972 -1.960 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_29.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/wwsp2_15/run973/structures/it8/wwsp2_15_29.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87015E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.83421E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86371E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90982E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.76962E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.75863E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.86072E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.86069E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.87156E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.84482E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.86809E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.87260E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87526E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86262E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.83869E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79887E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83905E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.84045E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83158E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.80499E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.88233E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.83165E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82404E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87212E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.86534E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78933E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83154E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.85958E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.85510E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.86369E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.85359E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.83464E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.83913E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83152E+00
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ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.86517E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86069E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.81424E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.87418E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83644E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79534E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.81928E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.77834E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84476E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.85855E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79624E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78110E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_29.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 20.0000 (real)
CNSsolve>end loop main
CNSsolve>while ($count le $Iterations.Assignstruct) loop main
NEXTCD: condition evaluated as true
CNSsolve> evaluate ($file = $filenames.bestfile_$count)
EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_148.pdb" (string)
CNSsolve> display $file
PREVIT:wwsp2_15_148.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_148.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 696.903, 2.29019, 294.843, 134.107, 233.243, 30.487, 0, 1.62371, 0.310294, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.667142E-03,1.13868,1.43263,41.946,6.412224E-03,0.291353,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:03-Sep-2015 12:40:11 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -18.953 -5.034 12.921 1.00 0.00 A
COOR>ATOM 2 HA2 GLY 1 -20.264 -4.252 12.050 1.00 0.00 A
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_148.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/wwsp2_15/run973/structures/it8/wwsp2_15_148.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 337
AMBVAC: read in 860 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87066E+00
ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80546E+00
ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86029E+00
ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90977E+00
ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77416E+00
ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.75771E+00
ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83140E+00
ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85999E+00
ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83386E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87062E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.88030E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.87302E+00
ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87748E+00
ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86361E+00
ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.84192E+00
ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.83841E+00
ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.79887E+00
ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.84036E+00
ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83138E+00
ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.83815E+00
ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87816E+00
ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.83149E+00
ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82997E+00
ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87220E+00
ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.83040E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78304E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83178E+00
ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.85659E+00
ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.86485E+00
ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.85985E+00
ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.85853E+00
ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.79905E+00
ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84165E+00
ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83153E+00
ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87968E+00
ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77855E+00
ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.85659E+00
ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83553E+00
ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83177E+00
ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.85827E+00
ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88126E+00
ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83613E+00
ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78812E+00
ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84375E+00
ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.80035E+00
ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.85883E+00
ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.87303E+00
ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.80524E+00
ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.86070E+00
ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.78141E+00
ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89699E+00
ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85378E+00
ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.86970E+00
ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.78196E+00
ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.79685E+00
ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.88065E+00
ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.79101E+00
ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.85548E+00
ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83198E+00
ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90860E+00
ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86912E+00
ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.79330E+00
ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.82321E+00
ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.79557E+00
ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.86952E+00
ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.82957E+00
ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.86911E+00
ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91033E+00
ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81235E+00
ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.85136E+00
ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91036E+00
ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.82538E+00
ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.77401E+00
ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.83600E+00
ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.83340E+00
ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.78276E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.83192E+00
ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.86120E+00
ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.82899E+00
ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.83213E+00
ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.86067E+00
ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.76882E+00
ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.87566E+00
ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91078E+00
ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.82815E+00
ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.87902E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.79731E+00
ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.53000E+01 0.81112E+00
ARIEXC: peak, lower, upper, distance 158 0.20000E+01 0.46000E+01 0.84704E+00
ARIEXC: peak, lower, upper, distance 163 0.18000E+01 0.38000E+01 0.79652E+00
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ARIEXC: peak, lower, upper, distance 20 0.18000E+01 0.36000E+01 0.87225E+00
ARIEXC: peak, lower, upper, distance 23 0.19000E+01 0.49000E+01 0.82643E+00
ARIEXC: peak, lower, upper, distance 28 0.20000E+01 0.52000E+01 0.84382E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.60000E+01 0.78167E+00
ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.45000E+01 0.78688E+00
ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.28000E+01 0.87748E+00
ARIEXC: peak, lower, upper, distance 49 0.19000E+01 0.41000E+01 0.83569E+00
ARIEXC: peak, lower, upper, distance 50 0.19000E+01 0.47000E+01 0.79266E+00
ARIEXC: peak, lower, upper, distance 52 0.20000E+01 0.50000E+01 0.77183E+00
ARIEXC: peak, lower, upper, distance 53 0.19000E+01 0.41000E+01 0.80627E+00
ARIEXC: peak, lower, upper, distance 70 0.18000E+01 0.38000E+01 0.84322E+00
ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.56000E+01 0.80352E+00
ARIEXC: peak, lower, upper, distance 90 0.19000E+01 0.47000E+01 0.81131E+00
ARIEXC: peak, lower, upper, distance 94 0.16000E+01 0.28000E+01 0.87433E+00
ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.49000E+01 0.82292E+00
ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.60000E+01 0.83044E+00
ARIEXC: peak, lower, upper, distance 104 0.19000E+01 0.41000E+01 0.83553E+00
ARIEXC: peak, lower, upper, distance 105 0.18000E+01 0.36000E+01 0.87214E+00
ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.41000E+01 0.80675E+00
ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.78325E+00
ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.39000E+01 0.85026E+00
ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.45000E+01 0.82991E+00
ARIEXC: peak, lower, upper, distance 128 0.17000E+01 0.29000E+01 0.87220E+00
ARIEXC: peak, lower, upper, distance 129 0.20000E+01 0.54000E+01 0.81274E+00
ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.58000E+01 0.79127E+00
ARIEXC: peak, lower, upper, distance 132 0.20000E+01 0.50000E+01 0.85186E+00
ARIEXC: peak, lower, upper, distance 135 0.18000E+01 0.38000E+01 0.83553E+00
ARIEXC: peak, lower, upper, distance 136 0.18000E+01 0.38000E+01 0.85979E+00
ARIEXC: peak, lower, upper, distance 137 0.19000E+01 0.45000E+01 0.80499E+00
ARIEXC: peak, lower, upper, distance 138 0.20000E+01 0.54000E+01 0.78672E+00
ARIEXC: peak, lower, upper, distance 139 0.20000E+01 0.48000E+01 0.80308E+00
ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.34000E+01 0.84078E+00
ARIEXC: peak, lower, upper, distance 148 0.19000E+01 0.41000E+01 0.86656E+00
ARIEXC: peak, lower, upper, distance 149 0.20000E+01 0.50000E+01 0.81923E+00
ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.80609E+00
ARIEXC: peak, lower, upper, distance 152 0.20000E+01 0.60000E+01 0.75819E+00
ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.82188E+00
ARIEXC: peak, lower, upper, distance 155 0.20000E+01 0.54000E+01 0.77731E+00
ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.52000E+01 0.80707E+00
ARIEXC: peak, lower, upper, distance 172 0.17000E+01 0.33000E+01 0.85647E+00
ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.78713E+00
ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.84165E+00
ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.81983E+00
ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.85182E+00
ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80829E+00
ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.78581E+00
ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.78039E+00
ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83613E+00
ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84375E+00
ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.81551E+00
ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.81635E+00
ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.80445E+00
ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.90748E+00
ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83776E+00
ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.77462E+00
ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.80829E+00
ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.80059E+00
ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.84499E+00
ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.80929E+00
ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83517E+00
ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.80849E+00
ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.85178E+00
ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.83600E+00
ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.76698E+00
ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.85136E+00
ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.83040E+00
ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.80381E+00
ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.74937E+00
ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.81435E+00
ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78402E+00
ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.82749E+00
ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.88583E+00
ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.79961E+00
ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.80730E+00
ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.78077E+00
ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76110E+00
ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.81305E+00
ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.76736E+00
ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.78934E+00
ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.78465E+00
ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.74676E+00
ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74230E+00
ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81235E+00
ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78274E+00
ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.86361E+00
ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.83857E+00
ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.76477E+00
ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76196E+00
ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.76364E+00
ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.82743E+00
ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81772E+00
ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.76244E+00
ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.87056E+00
ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.86644E+00
ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87967E+00
ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81601E+00
ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74442E+00
ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.87208E+00
ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74575E+00
ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.80325E+00
ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.75696E+00
ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.83641E+00
ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.76467E+00
ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78951E+00
ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.79101E+00
ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.78493E+00
ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.83286E+00
ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.81816E+00
ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.77243E+00
ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.89221E+00
ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.78905E+00
ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74324E+00
ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.75372E+00
ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86092E+00
ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86177E+00
ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81126E+00
ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85427E+00
ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.85570E+00
ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85427E+00
ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.85861E+00
ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83686E+00
ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.85812E+00
ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.78645E+00
ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.79247E+00
ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.79769E+00
ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86190E+00
ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.75954E+00
ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.76862E+00
ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.77562E+00
ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.77265E+00
ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86065E+00
ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.76254E+00
ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.81294E+00
ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84797E+00
ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80598E+00
ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.77723E+00
ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.76412E+00
ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84479E+00
ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.87472E+00
ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79146E+00
ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.86261E+00
COUNTV: 456 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/wwsp2_15/run973/structures/it8/wwsp2_15_148.float opened.
ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 ))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21))
SELRPN: 2 atoms have been selected out of 811
ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21))
SELRPN: 2 atoms have been selected out of 811
ARIA> end end if
CNSsolve> end if
CNSsolve> evaluate ($count=$count+1)
EVALUATE: symbol $COUNT set to 21.0000 (real)
CNSsolve>end loop main
CNSsolve>while ($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 (2): 1 1 566 92
Duplicate restraint removed (2): 2 1 646 193
Duplicate restraint removed (2): 3 2 552 74
Duplicate restraint removed (2): 4 3 759 342
Duplicate restraint removed (2): 5 4 538 58
Duplicate restraint removed (2): 11 15 570 97
Duplicate restraint removed (2): 20 29 634 180
Duplicate restraint removed (1): 24 34 530 48
Duplicate restraint removed (2): 35 46 537 55
Duplicate restraint removed (2): 37 50 813 52
Duplicate restraint removed (2): 41 55 636 183
Duplicate restraint removed (2): 42 56 503 12
Duplicate restraint removed (1): 45 59 788 13
Duplicate restraint removed (1): 46 61 596 128
Duplicate restraint removed (1): 47 62 671 232
Duplicate restraint removed (1): 52 67 549 70
Duplicate restraint removed (1): 56 71 630 176
Duplicate restraint removed (2): 61 76 602 135
Duplicate restraint removed (2): 65 80 743 319
Duplicate restraint removed (2): 66 81 640 187
Duplicate restraint removed (1): 68 85 641 188
Duplicate restraint removed (2): 83 102 558 82
Duplicate restraint removed (2): 84 103 755 336
Duplicate restraint removed (1): 85 104 531 49
Duplicate restraint removed (1): 100 129 619 158
Duplicate restraint removed (2): 101 130 705 270
Duplicate restraint removed (1): 102 131 668 225
Duplicate restraint removed (1): 106 136 666 222
Duplicate restraint removed (2): 107 137 546 67
Duplicate restraint removed (2): 124 164 540 60
Duplicate restraint removed (2): 125 165 541 61
Duplicate restraint removed (1): 126 166 837 84
Duplicate restraint removed (2): 129 170 624 164
Duplicate restraint removed (2): 135 181 606 139
Duplicate restraint removed (2): 140 189 709 276
Duplicate restraint removed (1): 141 190 632 178
Duplicate restraint removed (2): 142 191 610 146
Duplicate restraint removed (2): 143 192 620 159
Duplicate restraint removed (1): 144 193 728 299
Duplicate restraint removed (1): 147 198 659 215
Duplicate restraint removed (2): 148 199 690 252
Duplicate restraint removed (2): 149 200 611 147
Duplicate restraint removed (1): 150 201 633 179
Duplicate restraint removed (1): 151 202 643 190
Duplicate restraint removed (1): 158 211 645 192
Duplicate restraint removed (2): 162 217 555 78
Duplicate restraint removed (2): 164 221 504 13
Duplicate restraint removed (2): 166 228 682 244
Duplicate restraint removed (2): 180 250 818 59
Duplicate restraint removed (1): 181 251 614 150
Duplicate restraint removed (2): 183 254 517 30
Duplicate restraint removed (1): 195 268 603 136
Duplicate restraint removed (1): 196 269 604 137
Duplicate restraint removed (2): 197 274 560 84
Duplicate restraint removed (1): 198 275 825 66
Duplicate restraint removed (2): 199 278 823 64
Duplicate restraint removed (2): 203 285 804 36
Duplicate restraint removed (2): 227 327 579 107
Duplicate restraint removed (1): 236 340 607 140
Duplicate restraint removed (2): 237 342 551 72
Duplicate restraint removed (2): 250 366 830 72
Duplicate restraint removed (2): 255 373 649 197
Duplicate restraint removed (2): 256 374 533 51
Duplicate restraint removed (2): 257 376 704 268
Duplicate restraint removed (1): 258 377 534 52
Duplicate restraint removed (2): 268 395 554 76
Duplicate restraint removed (2): 269 396 665 221
Duplicate restraint removed (2): 270 397 673 234
Duplicate restraint removed (2): 275 406 677 239
Duplicate restraint removed (2): 276 407 693 255
Duplicate restraint removed (1): 277 408 730 301
Duplicate restraint removed (1): 279 411 660 216
Duplicate restraint removed (2): 282 414 553 75
Duplicate restraint removed (2): 283 415 748 328
Duplicate restraint removed (2): 285 417 651 202
Duplicate restraint removed (2): 286 418 726 297
Duplicate restraint removed (2): 290 422 760 343
Duplicate restraint removed (2): 295 429 522 37
Duplicate restraint removed (2): 303 440 564 89
Duplicate restraint removed (1): 304 441 631 177
Duplicate restraint removed (2): 311 450 621 160
Duplicate restraint removed (1): 312 451 510 23
Duplicate restraint removed (2): 316 456 557 81
Duplicate restraint removed (2): 317 457 616 153
Duplicate restraint removed (2): 327 472 513 26
Duplicate restraint removed (2): 330 477 576 104
Duplicate restraint removed (2): 332 479 539 59
Duplicate restraint removed (2): 339 490 608 142
Duplicate restraint removed (1): 340 491 577 105
Duplicate restraint removed (1): 349 504 573 100
Duplicate restraint removed (1): 356 519 672 233
Duplicate restraint removed (1): 358 521 535 53
Duplicate restraint removed (2): 359 522 674 235
Duplicate restraint removed (2): 366 532 516 29
Duplicate restraint removed (1): 370 539 644 191
Duplicate restraint removed (2): 374 545 543 63
Duplicate restraint removed (1): 386 571 803 35
Duplicate restraint removed (2): 402 601 598 130
Duplicate restraint removed (2): 410 613 836 82
Duplicate restraint removed (2): 413 619 710 277
Duplicate restraint removed (2): 419 626 650 198
Duplicate restraint removed (2): 420 627 637 184
Duplicate restraint removed (2): 421 628 819 60
Duplicate restraint removed (2): 433 648 814 53
Duplicate restraint removed (2): 434 649 523 38
Duplicate restraint removed (2): 436 654 527 44
Duplicate restraint removed (2): 438 658 574 101
Duplicate restraint removed (2): 442 665 831 73
Duplicate restraint removed (2): 444 669 518 32
Duplicate restraint removed (2): 451 680 737 308
Duplicate restraint removed (2): 471 717 601 134
Duplicate restraint removed (2): 476 726 670 231
Duplicate restraint removed (2): 498 4 838 85
Duplicate restraint removed (1): 502 9 800 32
Duplicate restraint removed (2): 506 16 786 11
Duplicate restraint removed (1): 507 17 796 28
Duplicate restraint removed (2): 521 35 797 29
Duplicate restraint removed (2): 586 115 791 21
Duplicate restraint removed (1): 702 266 790 19
Duplicate restraint removed (1): 745 322 820 61
CNSsolve>
CNSsolve>evaluate ($file = "NEWIT:unambig.tbl")
EVALUATE: symbol $FILE set to "NEWIT:unambig.tbl" (string)
CNSsolve>set print $file end
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/finaldata/unambig.tbl opened.
CNSsolve>aria analyse_restraints
ANALyse_restraints> mode intra
ANALyse_restraints> minn 1 maxn 1
ANALyse_restraints> cutoff 1000
ANALyse_restraints> level 1.01
ANALyse_restraints> or-restraint *
ANALyse_restraints>end end
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CNSsolve>
CNSsolve>
CNSsolve>evaluate ($file = "NEWIT:ambig.tbl")
EVALUATE: symbol $FILE set to "NEWIT:ambig.tbl" (string)
CNSsolve>set print $file end
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/finaldata/ambig.tbl opened.
CNSsolve>aria analyse_restraints
ANALyse_restraints> mode intra
ANALyse_restraints> minn 2 maxn $iterations.maxn
ANALyse_restraints> cutoff 1000
ANALyse_restraints> level 1.01
ANALyse_restraints> or-restraint *
ANALyse_restraints>end end
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CNSsolve>
CNSsolve>
CNSsolve>evaluate ($file = "NEWIT:merged.list")
EVALUATE: symbol $FILE set to "NEWIT:merged.list" (string)
CNSsolve>set print $file end
ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/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 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01
CNSsolve>
CNSsolve>
CNSsolve>stop
HEAP: maximum use = 19499752 current use = 0 bytes
HEAP: maximum overhead = 464 current overhead = 64 bytes
============================================================
Maximum dynamic memory allocation: 19499752 bytes
Maximum dynamic memory overhead: 464 bytes
Program started at: 12:41:03 on 03-Sep-2015
Program stopped at: 12:41:06 on 03-Sep-2015
CPU time used: 2.9500 seconds
============================================================
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