NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
599772 |
2n8s   |
25864 | cing | 1-original | 1 | MR format | comment |
============================================================
| |
| 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: 14:13:52 on 02-Mar-2010
============================================================
FFT3C: Using FFTPACK4.1
CNSsolve>!$Revision: 1.3 $
CNSsolve>!$Date: 2016/02/17 13:34:52 $
CNSsolve>!$RCSfile: rcsb104565.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/ww1/run12/protocols/initialize.cns opened.
CNSsolve>!$Revision: 1.3 $
CNSsolve>!$Date: 2016/02/17 13:34:52 $
CNSsolve>!$RCSfile: rcsb104565.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/ww1/run12/structures/it8/finaldata/iteration.cns opened.
CNSsolve>module ( iteration )
&_2_ITERATION set to $_1_ITERATION
CNSsolve>evaluate (&iteration=8)
EVALUATE: symbol $_1_ITERATION set to 8.00000 (real)
CNSsolve>
CNSsolve>!!! @SPECTRUM:spectrum.cns(spectrum=$spectrum;)
CNSsolve>
CNSsolve>@RUN:run.cns(
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/run.cns opened.
CNSsolve>!$Revision: 1.3 $
CNSsolve>!$Date: 2016/02/17 13:34:52 $
CNSsolve>!$RCSfile: rcsb104565.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=$Data; )
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/protocols/flags_new.cns opened.
CNSsolve>!$Revision: 1.3 $
CNSsolve>!$Date: 2016/02/17 13:34:52 $
CNSsolve>!$RCSfile: rcsb104565.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 $STRUCTUREFILE set to "RUN:begin/ww1.psf" (string)
CNSsolve> structure @@$structurefile end
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/begin/ww1.psf opened.
STRUcture>data_cns_mtf
REMARKS FILENAME="/usr/lab/people/fkieken/ww1/run12/begin/ww1.psf"
REMARKS TOPH19.pep -MACRO for protein sequence
REMARKS DATE:02-Mar-2010 10:50:07 created by user: fkieken
REMARKS VERSION:1.1
Status of internal molecular topology database:
-> NATOM= 622(MAXA= 40000) NBOND= 634(MAXB= 40000)
-> NTHETA= 1143(MAXT= 80000) NGRP= 41(MAXGRP= 40000)
-> NPHI= 876(MAXP= 80000) NIMPHI= 348(MAXIMP= 40000)
-> NNB= 108(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 $TEMPLATEFILE set to "RUN:begin/ww1_template.pdb" (string)
CNSsolve>coor @@$templatefile
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/begin/ww1_template.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww1/run12/begin/ww1_template.pdb"
COOR>REMARK produced by nmr/generate_template.inp
COOR>REMARK DATE:02-Mar-2010 10:50:16 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 10.243 1.575 -2.925 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 10.302 0.264 -4.094 1.00 0.00
CNSsolve>delete selection=(not known) end
SELRPN: 0 atoms have been selected out of 622
Status of internal molecular topology database:
-> NATOM= 622(MAXA= 40000) NBOND= 634(MAXB= 40000)
-> NTHETA= 1143(MAXT= 80000) NGRP= 41(MAXGRP= 40000)
-> NPHI= 876(MAXP= 80000) NIMPHI= 348(MAXIMP= 40000)
-> NNB= 108(MAXNB= 40000)
CNSsolve>delete selection=(resname ANI) end
SELRPN: 0 atoms have been selected out of 622
Status of internal molecular topology database:
-> NATOM= 622(MAXA= 40000) NBOND= 634(MAXB= 40000)
-> NTHETA= 1143(MAXT= 80000) NGRP= 41(MAXGRP= 40000)
-> NPHI= 876(MAXP= 80000) NIMPHI= 348(MAXIMP= 40000)
-> NNB= 108(MAXNB= 40000)
CNSsolve>
CNSsolve>if ($Data.flags.dani = true) then
NEXTCD: condition evaluated as false
CNSsolve> structure @@RUN:toppar/tensor.psf end
CNSsolve>end if
CNSsolve>
CNSsolve>
CNSsolve>if ($Data.flags.sani = true) then
NEXTCD: condition evaluated as false
CNSsolve> structure @@RUN:toppar/tensor.psf end
CNSsolve>end if
CNSsolve>
CNSsolve>!read the parameter files:
CNSsolve>evaluate ($par_nonbonded = $toppar.par_nonbonded)
EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string)
CNSsolve>evaluate ($parcount = 1)
EVALUATE: symbol $PARCOUNT set to 1.00000 (real)
CNSsolve>while ($parcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($Toppar.prot_par_$parcount ne "") then
NEXTCD: condition evaluated as true
CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount)
EVALUATE: symbol $PROT_PAR_FILE set to "RUN:toppar/parallhdg5.3.pro" (string)
CNSsolve> parameter @@$prot_par_file end
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/toppar/parallhdg5.3.pro opened.
PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01
PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00
PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01
PARRDR>remark Geometric energy function parameters for distance geometry and
PARRDR>remark simulated annealing.
PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg
PARRDR>remark Modifications: Mark A. Williams, UCL London
PARRDR>
PARRDR>set echo off message off end
PARRDR> end
CNSsolve> end if
CNSsolve> evaluate ($parcount = $parcount + 1)
EVALUATE: symbol $PARCOUNT set to 3.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($parcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($Toppar.prot_par_$parcount ne "") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount)
CNSsolve> parameter @@$prot_par_file end
CNSsolve> end if
CNSsolve> evaluate ($parcount = $parcount + 1)
EVALUATE: symbol $PARCOUNT set to 4.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($parcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($Toppar.prot_par_$parcount ne "") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount)
CNSsolve> parameter @@$prot_par_file end
CNSsolve> end if
CNSsolve> evaluate ($parcount = $parcount + 1)
EVALUATE: symbol $PARCOUNT set to 5.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($parcount le 5) loop pars
NEXTCD: condition evaluated as true
CNSsolve> if ($Toppar.prot_par_$parcount ne "") then
NEXTCD: condition evaluated as false
CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount)
CNSsolve> parameter @@$prot_par_file end
CNSsolve> end if
CNSsolve> evaluate ($parcount = $parcount + 1)
EVALUATE: symbol $PARCOUNT set to 6.00000 (real)
CNSsolve>end loop pars
CNSsolve>while ($parcount le 5) loop pars
NEXTCD: condition evaluated as false
CNSsolve> if ($Toppar.prot_par_$parcount ne "") then
CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount)
CNSsolve> parameter @@$prot_par_file end
CNSsolve> end if
CNSsolve> evaluate ($parcount = $parcount + 1)
CNSsolve>end loop pars
CNSsolve>
CNSsolve>
CNSsolve>noe
NOE> reset
NOE> nrestraints = 100000 ! allocate space for NOEs
NOE: allocating space for 100000 restraints.
NOE> ceiling 1000
NOE>
NOE> class DIST
NOE>
NOE> evaluate ($ispectrum = 0)
EVALUATE: symbol $ISPECTRUM set to 0.00000 (real)
NOE> while ($ispectrum < $Spectra.nspectra) loop read
NEXTCD: condition evaluated as true
NOE> evaluate ($ispectrum = $ispectrum + 1)
EVALUATE: symbol $ISPECTRUM set to 1.00000 (real)
NOE> evaluate ($file = "NEWIT:" + $Spectra.namelist_$ispectrum + ".tbl")
EVALUATE: symbol $FILE set to "NEWIT:13c.tbl" (string)
NOE> class $Spectra.namelist_$ispectrum
NOE> set echo off message off end
reading restraint 1
restraint successfully read: 1
reading restraint 2
restraint successfully read: 3
reading restraint 3
restraint successfully read: 4
reading restraint 4
restraint successfully read: 5
reading restraint 5
restraint successfully read: 6
reading restraint 6
restraint successfully read: 7
reading restraint 7
restraint successfully read: 8
reading restraint 8
restraint successfully read: 11
reading restraint 9
restraint successfully read: 12
reading restraint 10
restraint successfully read: 13
reading restraint 11
restraint successfully read: 14
reading restraint 12
restraint successfully read: 15
reading restraint 13
restraint successfully read: 16
reading restraint 14
restraint successfully read: 17
reading restraint 15
restraint successfully read: 18
reading restraint 16
restraint successfully read: 21
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restraint successfully read: 23
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restraint successfully read: 24
reading restraint 19
restraint successfully read: 25
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restraint successfully read: 26
reading restraint 21
restraint successfully read: 28
reading restraint 22
restraint successfully read: 29
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restraint successfully read: 30
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restraint successfully read: 31
reading restraint 25
restraint successfully read: 32
reading restraint 26
restraint successfully read: 33
reading restraint 27
restraint successfully read: 34
reading restraint 28
restraint successfully read: 35
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restraint successfully read: 36
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restraint successfully read: 43
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restraint successfully read: 45
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restraint successfully read: 47
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restraint successfully read: 48
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restraint successfully read: 50
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restraint successfully read: 52
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restraint successfully read: 57
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restraint successfully read: 58
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restraint successfully read: 59
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restraint successfully read: 62
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restraint successfully read: 63
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restraint successfully read: 64
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restraint successfully read: 65
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restraint successfully read: 66
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restraint successfully read: 67
reading restraint 50
restraint successfully read: 68
reading restraint 51
restraint successfully read: 69
reading restraint 52
restraint successfully read: 70
reading restraint 53
restraint successfully read: 71
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restraint successfully read: 72
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restraint successfully read: 75
reading restraint 56
restraint successfully read: 76
reading restraint 57
restraint successfully read: 77
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restraint successfully read: 78
reading restraint 59
restraint successfully read: 80
reading restraint 60
restraint successfully read: 82
reading restraint 61
restraint successfully read: 85
reading restraint 62
restraint successfully read: 86
reading restraint 63
restraint successfully read: 87
reading restraint 64
restraint successfully read: 90
reading restraint 65
restraint successfully read: 91
reading restraint 66
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reading restraint 146
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reading restraint 147
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reading restraint 148
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reading restraint 150
restraint successfully read: 189
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reading restraint 152
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reading restraint 156
restraint successfully read: 196
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restraint successfully read: 200
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restraint successfully read: 206
reading restraint 165
restraint successfully read: 208
reading restraint 166
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restraint successfully read: 213
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restraint successfully read: 214
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restraint successfully read: 215
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restraint successfully read: 216
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reading restraint 174
restraint successfully read: 219
reading restraint 175
restraint successfully read: 220
reading restraint 176
restraint successfully read: 221
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restraint successfully read: 223
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restraint successfully read: 224
reading restraint 180
restraint successfully read: 225
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restraint successfully read: 227
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restraint successfully read: 230
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restraint successfully read: 231
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restraint successfully read: 238
reading restraint 189
restraint successfully read: 239
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restraint successfully read: 240
reading restraint 191
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reading restraint 192
restraint successfully read: 242
reading restraint 193
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reading restraint 194
restraint successfully read: 244
reading restraint 195
restraint successfully read: 248
reading restraint 196
restraint successfully read: 249
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restraint successfully read: 250
reading restraint 198
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reading restraint 199
restraint successfully read: 252
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restraint successfully read: 253
reading restraint 201
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reading restraint 202
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restraint successfully read: 261
reading restraint 205
restraint successfully read: 262
reading restraint 206
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reading restraint 207
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reading restraint 208
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restraint successfully read: 266
reading restraint 210
restraint successfully read: 269
reading restraint 211
restraint successfully read: 270
reading restraint 212
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reading restraint 250
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reading restraint 251
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reading restraint 252
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reading restraint 253
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restraint successfully read: 369
reading restraint 289
restraint successfully read: 370
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reading restraint 329
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reading restraint 330
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reading restraint 331
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reading restraint 348
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reading restraint 352
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reading restraint 384
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reading restraint 385
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reading restraint 386
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reading restraint 387
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reading restraint 388
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reading restraint 389
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reading restraint 390
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restraint successfully read: 499
reading restraint 395
restraint successfully read: 501
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reading restraint 397
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reading restraint 398
restraint successfully read: 504
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reading restraint 400
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reading restraint 402
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reading restraint 414
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restraint successfully read: 535
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restraint successfully read: 541
reading restraint 418
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reading restraint 420
restraint successfully read: 546
reading restraint 421
restraint successfully read: 548
reading restraint 422
restraint successfully read: 549
reading restraint 423
restraint successfully read: 550
reading restraint 424
restraint successfully read: 551
reading restraint 425
restraint successfully read: 552
reading restraint 426
restraint successfully read: 553
reading restraint 427
restraint successfully read: 557
reading restraint 428
restraint successfully read: 558
reading restraint 429
restraint successfully read: 559
reading restraint 430
restraint successfully read: 560
reading restraint 431
restraint successfully read: 561
reading restraint 432
restraint successfully read: 562
reading restraint 433
restraint successfully read: 563
reading restraint 434
restraint successfully read: 564
reading restraint 435
restraint successfully read: 565
reading restraint 436
restraint successfully read: 566
reading restraint 437
restraint successfully read: 567
reading restraint 438
restraint successfully read: 568
reading restraint 439
restraint successfully read: 569
reading restraint 440
restraint successfully read: 570
reading restraint 441
restraint successfully read: 571
reading restraint 442
restraint successfully read: 572
reading restraint 443
restraint successfully read: 573
reading restraint 444
restraint successfully read: 574
reading restraint 445
restraint successfully read: 575
reading restraint 446
restraint successfully read: 576
reading restraint 447
restraint successfully read: 577
reading restraint 448
restraint successfully read: 578
reading restraint 449
restraint successfully read: 579
reading restraint 450
restraint successfully read: 580
reading restraint 451
restraint successfully read: 581
reading restraint 452
restraint successfully read: 582
reading restraint 453
restraint successfully read: 583
reading restraint 454
restraint successfully read: 584
reading restraint 455
restraint successfully read: 586
reading restraint 456
restraint successfully read: 587
reading restraint 457
restraint successfully read: 588
reading restraint 458
restraint successfully read: 589
reading restraint 459
restraint successfully read: 590
reading restraint 460
restraint successfully read: 591
reading restraint 461
restraint successfully read: 592
reading restraint 462
restraint successfully read: 593
reading restraint 463
restraint successfully read: 594
reading restraint 464
restraint successfully read: 595
reading restraint 465
restraint successfully read: 596
reading restraint 466
restraint successfully read: 597
reading restraint 467
restraint successfully read: 598
reading restraint 468
restraint successfully read: 599
reading restraint 469
restraint successfully read: 601
reading restraint 470
restraint successfully read: 603
reading restraint 471
restraint successfully read: 604
reading restraint 472
restraint successfully read: 605
reading restraint 473
restraint successfully read: 607
reading restraint 474
restraint successfully read: 608
reading restraint 475
restraint successfully read: 609
reading restraint 476
restraint successfully read: 610
reading restraint 477
restraint successfully read: 613
reading restraint 478
restraint successfully read: 614
reading restraint 479
restraint successfully read: 615
reading restraint 480
restraint successfully read: 616
reading restraint 481
restraint successfully read: 617
reading restraint 482
restraint successfully read: 618
reading restraint 483
restraint successfully read: 619
reading restraint 484
restraint successfully read: 620
reading restraint 485
restraint successfully read: 621
reading restraint 486
restraint successfully read: 623
reading restraint 487
restraint successfully read: 625
reading restraint 488
restraint successfully read: 626
reading restraint 489
restraint successfully read: 628
reading restraint 490
restraint successfully read: 629
reading restraint 491
restraint successfully read: 630
reading restraint 492
restraint successfully read: 631
reading restraint 493
restraint successfully read: 633
reading restraint 494
restraint successfully read: 635
reading restraint 495
restraint successfully read: 636
reading restraint 496
restraint successfully read: 638
reading restraint 497
restraint successfully read: 639
reading restraint 498
restraint successfully read: 640
reading restraint 499
restraint successfully read: 641
reading restraint 500
restraint successfully read: 642
reading restraint 501
restraint successfully read: 644
reading restraint 502
restraint successfully read: 645
reading restraint 503
restraint successfully read: 647
reading restraint 504
restraint successfully read: 648
reading restraint 505
restraint successfully read: 654
reading restraint 506
restraint successfully read: 657
reading restraint 507
restraint successfully read: 658
reading restraint 508
restraint successfully read: 665
reading restraint 509
restraint successfully read: 666
reading restraint 510
restraint successfully read: 667
reading restraint 511
restraint successfully read: 668
reading restraint 512
restraint successfully read: 669
reading restraint 513
restraint successfully read: 670
reading restraint 514
restraint successfully read: 671
reading restraint 515
restraint successfully read: 672
reading restraint 516
restraint successfully read: 673
reading restraint 517
restraint successfully read: 674
reading restraint 518
restraint successfully read: 675
reading restraint 519
restraint successfully read: 676
reading restraint 520
restraint successfully read: 677
reading restraint 521
restraint successfully read: 678
reading restraint 522
restraint successfully read: 679
reading restraint 523
restraint successfully read: 680
reading restraint 524
restraint successfully read: 681
reading restraint 525
restraint successfully read: 683
reading restraint 526
restraint successfully read: 684
reading restraint 527
restraint successfully read: 685
reading restraint 528
restraint successfully read: 686
reading restraint 529
restraint successfully read: 687
reading restraint 530
restraint successfully read: 688
reading restraint 531
restraint successfully read: 689
reading restraint 532
restraint successfully read: 690
reading restraint 533
restraint successfully read: 693
reading restraint 534
restraint successfully read: 696
reading restraint 535
restraint successfully read: 697
reading restraint 536
restraint successfully read: 698
reading restraint 537
restraint successfully read: 699
reading restraint 538
restraint successfully read: 700
reading restraint 539
restraint successfully read: 701
reading restraint 540
restraint successfully read: 702
reading restraint 541
restraint successfully read: 703
reading restraint 542
restraint successfully read: 704
reading restraint 543
restraint successfully read: 705
reading restraint 544
restraint successfully read: 706
reading restraint 545
restraint successfully read: 711
reading restraint 546
restraint successfully read: 712
reading restraint 547
restraint successfully read: 713
reading restraint 548
restraint successfully read: 718
reading restraint 549
restraint successfully read: 719
reading restraint 550
restraint successfully read: 720
reading restraint 551
restraint successfully read: 721
reading restraint 552
restraint successfully read: 722
reading restraint 553
restraint successfully read: 723
reading restraint 554
restraint successfully read: 725
reading restraint 555
restraint successfully read: 728
reading restraint 556
restraint successfully read: 730
reading restraint 557
restraint successfully read: 731
reading restraint 558
restraint successfully read: 732
reading restraint 559
restraint successfully read: 733
reading restraint 560
restraint successfully read: 734
reading restraint 561
restraint successfully read: 735
reading restraint 562
restraint successfully read: 736
reading restraint 563
restraint successfully read: 738
reading restraint 564
restraint successfully read: 739
reading restraint 565
restraint successfully read: 740
reading restraint 566
restraint successfully read: 741
reading restraint 567
restraint successfully read: 743
reading restraint 568
restraint successfully read: 744
reading restraint 569
restraint successfully read: 745
reading restraint 570
restraint successfully read: 747
reading restraint 571
restraint successfully read: 748
reading restraint 572
restraint successfully read: 749
reading restraint 573
restraint successfully read: 750
reading restraint 574
restraint successfully read: 751
reading restraint 575
restraint successfully read: 752
reading restraint 576
restraint successfully read: 753
reading restraint 577
restraint successfully read: 754
reading restraint 578
restraint successfully read: 758
reading restraint 579
restraint successfully read: 759
reading restraint 580
restraint successfully read: 760
reading restraint 581
restraint successfully read: 761
reading restraint 582
restraint successfully read: 765
reading restraint 583
restraint successfully read: 767
reading restraint 584
restraint successfully read: 768
reading restraint 585
restraint successfully read: 769
reading restraint 586
restraint successfully read: 770
reading restraint 587
restraint successfully read: 771
reading restraint 588
restraint successfully read: 772
reading restraint 589
restraint successfully read: 773
reading restraint 590
restraint successfully read: 774
reading restraint 591
restraint successfully read: 775
reading restraint 592
restraint successfully read: 776
reading restraint 593
restraint successfully read: 777
reading restraint 594
restraint successfully read: 781
reading restraint 595
restraint successfully read: 783
reading restraint 596
restraint successfully read: 784
reading restraint 597
restraint successfully read: 788
reading restraint 598
restraint successfully read: 789
reading restraint 599
restraint successfully read: 792
reading restraint 600
restraint successfully read: 793
reading restraint 601
restraint successfully read: 794
reading restraint 602
restraint successfully read: 795
reading restraint 603
restraint successfully read: 796
reading restraint 604
restraint successfully read: 797
reading restraint 605
restraint successfully read: 798
reading restraint 606
restraint successfully read: 802
reading restraint 607
restraint successfully read: 803
reading restraint 608
restraint successfully read: 804
reading restraint 609
restraint successfully read: 805
reading restraint 610
restraint successfully read: 807
reading restraint 611
restraint successfully read: 808
reading restraint 612
restraint successfully read: 813
reading restraint 613
restraint successfully read: 814
reading restraint 614
restraint successfully read: 815
reading restraint 615
restraint successfully read: 816
reading restraint 616
restraint successfully read: 817
reading restraint 617
restraint successfully read: 820
reading restraint 618
restraint successfully read: 821
reading restraint 619
restraint successfully read: 822
reading restraint 620
restraint successfully read: 823
reading restraint 621
restraint successfully read: 826
reading restraint 622
restraint successfully read: 827
reading restraint 623
restraint successfully read: 831
reading restraint 624
restraint successfully read: 832
reading restraint 625
restraint successfully read: 835
reading restraint 626
restraint successfully read: 836
reading restraint 627
restraint successfully read: 839
reading restraint 628
restraint successfully read: 840
reading restraint 629
restraint successfully read: 845
reading restraint 630
restraint successfully read: 847
reading restraint 631
restraint successfully read: 848
reading restraint 632
restraint successfully read: 849
reading restraint 633
restraint successfully read: 850
reading restraint 634
restraint successfully read: 851
reading restraint 635
restraint successfully read: 852
reading restraint 636
restraint successfully read: 853
reading restraint 637
restraint successfully read: 856
reading restraint 638
restraint successfully read: 858
reading restraint 639
restraint successfully read: 859
reading restraint 640
restraint successfully read: 860
reading restraint 641
restraint successfully read: 861
reading restraint 642
restraint successfully read: 862
reading restraint 643
restraint successfully read: 863
reading restraint 644
restraint successfully read: 865
reading restraint 645
restraint successfully read: 866
reading restraint 646
restraint successfully read: 867
reading restraint 647
restraint successfully read: 868
reading restraint 648
restraint successfully read: 869
reading restraint 649
restraint successfully read: 871
reading restraint 650
restraint successfully read: 872
reading restraint 651
restraint successfully read: 875
reading restraint 652
restraint successfully read: 876
reading restraint 653
restraint successfully read: 877
reading restraint 654
restraint successfully read: 886
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 655
restraint successfully read: 1
reading restraint 656
restraint successfully read: 1
reading restraint 657
restraint successfully read: 2
reading restraint 658
restraint successfully read: 3
reading restraint 659
restraint successfully read: 4
reading restraint 660
restraint successfully read: 5
reading restraint 661
restraint successfully read: 6
reading restraint 662
restraint successfully read: 7
reading restraint 663
restraint successfully read: 8
reading restraint 664
restraint successfully read: 9
reading restraint 665
restraint successfully read: 10
reading restraint 666
restraint successfully read: 11
reading restraint 667
restraint successfully read: 13
reading restraint 668
restraint successfully read: 14
reading restraint 669
restraint successfully read: 15
reading restraint 670
restraint successfully read: 16
reading restraint 671
restraint successfully read: 17
reading restraint 672
restraint successfully read: 18
reading restraint 673
restraint successfully read: 19
reading restraint 674
restraint successfully read: 20
reading restraint 675
restraint successfully read: 21
reading restraint 676
restraint successfully read: 22
reading restraint 677
restraint successfully read: 23
reading restraint 678
restraint successfully read: 24
reading restraint 679
restraint successfully read: 25
reading restraint 680
restraint successfully read: 26
reading restraint 681
restraint successfully read: 27
reading restraint 682
restraint successfully read: 28
reading restraint 683
restraint successfully read: 29
reading restraint 684
restraint successfully read: 30
reading restraint 685
restraint successfully read: 33
reading restraint 686
restraint successfully read: 34
reading restraint 687
restraint successfully read: 35
reading restraint 688
restraint successfully read: 36
reading restraint 689
restraint successfully read: 37
reading restraint 690
restraint successfully read: 38
reading restraint 691
restraint successfully read: 39
reading restraint 692
restraint successfully read: 40
reading restraint 693
restraint successfully read: 41
reading restraint 694
restraint successfully read: 43
reading restraint 695
restraint successfully read: 44
reading restraint 696
restraint successfully read: 45
reading restraint 697
restraint successfully read: 46
reading restraint 698
restraint successfully read: 47
reading restraint 699
restraint successfully read: 48
reading restraint 700
restraint successfully read: 49
reading restraint 701
restraint successfully read: 50
reading restraint 702
restraint successfully read: 51
reading restraint 703
restraint successfully read: 52
reading restraint 704
restraint successfully read: 53
reading restraint 705
restraint successfully read: 54
reading restraint 706
restraint successfully read: 55
reading restraint 707
restraint successfully read: 56
reading restraint 708
restraint successfully read: 57
reading restraint 709
restraint successfully read: 58
reading restraint 710
restraint successfully read: 59
reading restraint 711
restraint successfully read: 60
reading restraint 712
restraint successfully read: 61
reading restraint 713
restraint successfully read: 62
reading restraint 714
restraint successfully read: 64
reading restraint 715
restraint successfully read: 65
reading restraint 716
restraint successfully read: 67
reading restraint 717
restraint successfully read: 68
reading restraint 718
restraint successfully read: 69
reading restraint 719
restraint successfully read: 70
reading restraint 720
restraint successfully read: 71
reading restraint 721
restraint successfully read: 72
reading restraint 722
restraint successfully read: 74
reading restraint 723
restraint successfully read: 75
reading restraint 724
restraint successfully read: 76
reading restraint 725
restraint successfully read: 77
reading restraint 726
restraint successfully read: 78
reading restraint 727
restraint successfully read: 79
reading restraint 728
restraint successfully read: 80
reading restraint 729
restraint successfully read: 81
reading restraint 730
restraint successfully read: 82
reading restraint 731
restraint successfully read: 83
reading restraint 732
restraint successfully read: 84
reading restraint 733
restraint successfully read: 85
reading restraint 734
restraint successfully read: 87
reading restraint 735
restraint successfully read: 88
reading restraint 736
restraint successfully read: 89
reading restraint 737
restraint successfully read: 90
reading restraint 738
restraint successfully read: 91
reading restraint 739
restraint successfully read: 92
reading restraint 740
restraint successfully read: 93
reading restraint 741
restraint successfully read: 94
reading restraint 742
restraint successfully read: 95
reading restraint 743
restraint successfully read: 96
reading restraint 744
restraint successfully read: 97
reading restraint 745
restraint successfully read: 98
reading restraint 746
restraint successfully read: 99
reading restraint 747
restraint successfully read: 101
reading restraint 748
restraint successfully read: 103
reading restraint 749
restraint successfully read: 104
reading restraint 750
restraint successfully read: 105
reading restraint 751
restraint successfully read: 106
reading restraint 752
restraint successfully read: 107
reading restraint 753
restraint successfully read: 108
reading restraint 754
restraint successfully read: 109
reading restraint 755
restraint successfully read: 110
reading restraint 756
restraint successfully read: 111
reading restraint 757
restraint successfully read: 112
reading restraint 758
restraint successfully read: 113
reading restraint 759
restraint successfully read: 114
reading restraint 760
restraint successfully read: 115
reading restraint 761
restraint successfully read: 116
reading restraint 762
restraint successfully read: 117
reading restraint 763
restraint successfully read: 118
reading restraint 764
restraint successfully read: 119
reading restraint 765
restraint successfully read: 120
reading restraint 766
restraint successfully read: 121
reading restraint 767
restraint successfully read: 122
reading restraint 768
restraint successfully read: 123
reading restraint 769
restraint successfully read: 124
reading restraint 770
restraint successfully read: 125
reading restraint 771
restraint successfully read: 126
reading restraint 772
restraint successfully read: 127
reading restraint 773
restraint successfully read: 128
reading restraint 774
restraint successfully read: 130
reading restraint 775
restraint successfully read: 131
reading restraint 776
restraint successfully read: 132
reading restraint 777
restraint successfully read: 133
reading restraint 778
restraint successfully read: 134
reading restraint 779
restraint successfully read: 135
reading restraint 780
restraint successfully read: 136
reading restraint 781
restraint successfully read: 137
reading restraint 782
restraint successfully read: 138
reading restraint 783
restraint successfully read: 139
reading restraint 784
restraint successfully read: 140
reading restraint 785
restraint successfully read: 141
reading restraint 786
restraint successfully read: 142
reading restraint 787
restraint successfully read: 143
reading restraint 788
restraint successfully read: 144
reading restraint 789
restraint successfully read: 145
reading restraint 790
restraint successfully read: 146
reading restraint 791
restraint successfully read: 147
reading restraint 792
restraint successfully read: 148
reading restraint 793
restraint successfully read: 149
reading restraint 794
restraint successfully read: 150
reading restraint 795
restraint successfully read: 151
reading restraint 796
restraint successfully read: 152
reading restraint 797
restraint successfully read: 153
reading restraint 798
restraint successfully read: 154
reading restraint 799
restraint successfully read: 155
reading restraint 800
restraint successfully read: 156
reading restraint 801
restraint successfully read: 157
reading restraint 802
restraint successfully read: 158
reading restraint 803
restraint successfully read: 159
reading restraint 804
restraint successfully read: 160
reading restraint 805
restraint successfully read: 161
reading restraint 806
restraint successfully read: 162
reading restraint 807
restraint successfully read: 163
reading restraint 808
restraint successfully read: 166
reading restraint 809
restraint successfully read: 167
reading restraint 810
restraint successfully read: 168
reading restraint 811
restraint successfully read: 169
reading restraint 812
restraint successfully read: 170
reading restraint 813
restraint successfully read: 171
reading restraint 814
restraint successfully read: 172
reading restraint 815
restraint successfully read: 173
reading restraint 816
restraint successfully read: 175
reading restraint 817
restraint successfully read: 176
reading restraint 818
restraint successfully read: 177
reading restraint 819
restraint successfully read: 178
reading restraint 820
restraint successfully read: 179
reading restraint 821
restraint successfully read: 180
reading restraint 822
restraint successfully read: 181
reading restraint 823
restraint successfully read: 182
reading restraint 824
restraint successfully read: 183
reading restraint 825
restraint successfully read: 184
reading restraint 826
restraint successfully read: 185
reading restraint 827
restraint successfully read: 186
reading restraint 828
restraint successfully read: 187
reading restraint 829
restraint successfully read: 188
reading restraint 830
restraint successfully read: 189
reading restraint 831
restraint successfully read: 190
reading restraint 832
restraint successfully read: 191
reading restraint 833
restraint successfully read: 192
reading restraint 834
restraint successfully read: 193
reading restraint 835
restraint successfully read: 196
reading restraint 836
restraint successfully read: 197
reading restraint 837
restraint successfully read: 198
reading restraint 838
restraint successfully read: 199
reading restraint 839
restraint successfully read: 200
reading restraint 840
restraint successfully read: 201
reading restraint 841
restraint successfully read: 202
reading restraint 842
restraint successfully read: 203
reading restraint 843
restraint successfully read: 204
reading restraint 844
restraint successfully read: 205
reading restraint 845
restraint successfully read: 206
reading restraint 846
restraint successfully read: 207
reading restraint 847
restraint successfully read: 208
reading restraint 848
restraint successfully read: 209
reading restraint 849
restraint successfully read: 211
reading restraint 850
restraint successfully read: 212
reading restraint 851
restraint successfully read: 213
reading restraint 852
restraint successfully read: 214
reading restraint 853
restraint successfully read: 215
reading restraint 854
restraint successfully read: 216
reading restraint 855
restraint successfully read: 217
reading restraint 856
restraint successfully read: 218
reading restraint 857
restraint successfully read: 219
reading restraint 858
restraint successfully read: 220
reading restraint 859
restraint successfully read: 221
reading restraint 860
restraint successfully read: 222
reading restraint 861
restraint successfully read: 224
reading restraint 862
restraint successfully read: 225
reading restraint 863
restraint successfully read: 226
reading restraint 864
restraint successfully read: 227
reading restraint 865
restraint successfully read: 228
reading restraint 866
restraint successfully read: 230
reading restraint 867
restraint successfully read: 231
reading restraint 868
restraint successfully read: 232
reading restraint 869
restraint successfully read: 233
reading restraint 870
restraint successfully read: 234
reading restraint 871
restraint successfully read: 236
reading restraint 872
restraint successfully read: 237
reading restraint 873
restraint successfully read: 238
reading restraint 874
restraint successfully read: 239
reading restraint 875
restraint successfully read: 240
reading restraint 876
restraint successfully read: 241
reading restraint 877
restraint successfully read: 242
reading restraint 878
restraint successfully read: 243
reading restraint 879
restraint successfully read: 245
reading restraint 880
restraint successfully read: 246
reading restraint 881
restraint successfully read: 247
reading restraint 882
restraint successfully read: 248
reading restraint 883
restraint successfully read: 249
reading restraint 884
restraint successfully read: 250
reading restraint 885
restraint successfully read: 251
reading restraint 886
restraint successfully read: 252
reading restraint 887
restraint successfully read: 253
reading restraint 888
restraint successfully read: 254
reading restraint 889
restraint successfully read: 255
reading restraint 890
restraint successfully read: 256
reading restraint 891
restraint successfully read: 257
reading restraint 892
restraint successfully read: 258
reading restraint 893
restraint successfully read: 259
reading restraint 894
restraint successfully read: 260
reading restraint 895
restraint successfully read: 262
reading restraint 896
restraint successfully read: 263
reading restraint 897
restraint successfully read: 264
reading restraint 898
restraint successfully read: 265
reading restraint 899
restraint successfully read: 266
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 900
restraint successfully read: 1
reading restraint 901
restraint successfully read: 2
reading restraint 902
restraint successfully read: 3
reading restraint 903
restraint successfully read: 4
reading restraint 904
restraint successfully read: 5
reading restraint 905
restraint successfully read: 6
reading restraint 906
restraint successfully read: 7
reading restraint 907
restraint successfully read: 8
reading restraint 908
restraint successfully read: 9
reading restraint 909
restraint successfully read: 11
reading restraint 910
restraint successfully read: 12
reading restraint 911
restraint successfully read: 13
reading restraint 912
restraint successfully read: 14
reading restraint 913
restraint successfully read: 15
reading restraint 914
restraint successfully read: 16
reading restraint 915
restraint successfully read: 17
reading restraint 916
restraint successfully read: 18
reading restraint 917
restraint successfully read: 19
reading restraint 918
restraint successfully read: 20
reading restraint 919
restraint successfully read: 21
reading restraint 920
restraint successfully read: 22
reading restraint 921
restraint successfully read: 23
reading restraint 922
restraint successfully read: 24
reading restraint 923
restraint successfully read: 25
reading restraint 924
restraint successfully read: 26
reading restraint 925
restraint successfully read: 29
reading restraint 926
restraint successfully read: 32
reading restraint 927
restraint successfully read: 34
reading restraint 928
restraint successfully read: 35
reading restraint 929
restraint successfully read: 38
reading restraint 930
restraint successfully read: 39
reading restraint 931
restraint successfully read: 40
reading restraint 932
restraint successfully read: 42
reading restraint 933
restraint successfully read: 45
reading restraint 934
restraint successfully read: 50
reading restraint 935
restraint successfully read: 51
reading restraint 936
restraint successfully read: 52
reading restraint 937
restraint successfully read: 53
reading restraint 938
restraint successfully read: 54
reading restraint 939
restraint successfully read: 56
reading restraint 940
restraint successfully read: 58
reading restraint 941
restraint successfully read: 59
reading restraint 942
restraint successfully read: 60
reading restraint 943
restraint successfully read: 61
reading restraint 944
restraint successfully read: 66
reading restraint 945
restraint successfully read: 67
reading restraint 946
restraint successfully read: 68
reading restraint 947
restraint successfully read: 69
reading restraint 948
restraint successfully read: 70
reading restraint 949
restraint successfully read: 71
reading restraint 950
restraint successfully read: 72
reading restraint 951
restraint successfully read: 73
reading restraint 952
restraint successfully read: 74
reading restraint 953
restraint successfully read: 75
reading restraint 954
restraint successfully read: 77
reading restraint 955
restraint successfully read: 78
reading restraint 956
restraint successfully read: 79
reading restraint 957
restraint successfully read: 80
reading restraint 958
restraint successfully read: 81
reading restraint 959
restraint successfully read: 82
reading restraint 960
restraint successfully read: 83
reading restraint 961
restraint successfully read: 84
reading restraint 962
restraint successfully read: 85
reading restraint 963
restraint successfully read: 86
reading restraint 964
restraint successfully read: 89
reading restraint 965
restraint successfully read: 90
reading restraint 966
restraint successfully read: 91
reading restraint 967
restraint successfully read: 92
reading restraint 968
restraint successfully read: 93
reading restraint 969
restraint successfully read: 95
reading restraint 970
restraint successfully read: 96
reading restraint 971
restraint successfully read: 97
reading restraint 972
restraint successfully read: 98
reading restraint 973
restraint successfully read: 99
reading restraint 974
restraint successfully read: 100
reading restraint 975
restraint successfully read: 101
reading restraint 976
restraint successfully read: 102
reading restraint 977
restraint successfully read: 103
reading restraint 978
restraint successfully read: 104
reading restraint 979
restraint successfully read: 105
reading restraint 980
restraint successfully read: 106
reading restraint 981
restraint successfully read: 107
reading restraint 982
restraint successfully read: 109
reading restraint 983
restraint successfully read: 111
reading restraint 984
restraint successfully read: 112
reading restraint 985
restraint successfully read: 113
reading restraint 986
restraint successfully read: 114
reading restraint 987
restraint successfully read: 115
reading restraint 988
restraint successfully read: 116
reading restraint 989
restraint successfully read: 117
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> @@$file
NOE> set echo on message on end
NOE> end loop read
NOE>
NOE> set echo on message on end
NOE>
NOE> averaging DIST sum
NOE> potential DIST soft
NOE> scale DIST 1.0
NOE> sqconstant DIST 1.0
NOE> sqexponent DIST 2
NOE> soexponent DIST 1
NOE> rswitch DIST 1.0
NOE> sqoffset DIST 0.0
NOE> asymptote DIST 2.0
NOE>
NOE> msoexponent DIST 1
NOE> masymptote DIST 2.0
NOE> mrswitch DIST 1.0
NOE>end
CNSsolve>
CNSsolve>! define methyle groups and other equivalent groups - store in store9
CNSsolve>! since store2 is used by calibrate.cns
CNSsolve>! we cannot do this before the data are read because the .tbl uses
CNSsolve>! store1 and store2
CNSsolve>@RUN:protocols/define_methyls_all.cns
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/protocols/define_methyls_all.cns opened.
CNSsolve>!$Revision: 1.3 $
CNSsolve>!$Date: 2016/02/17 13:34:52 $
CNSsolve>!$RCSfile: rcsb104565.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/ww1/run12/begin/methyls.tbl opened.
CNSsolve>do (store1 = 0) (all)
SELRPN: 622 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 5)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 69)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 73)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 227)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 231)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 246)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 250)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 295)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 349)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 353)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 449)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 463)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 526)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>
CNSsolve>aria
ARIA arrays initialized
ARIA> analyse_restraints
ANALyse_restraints> equivalent
EQUIvalent> initialize
EQUIvalent> for $loopid in id (store1) loop meth
SELRPN: 13 atoms have been selected out of 622
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 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 69.0000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 73.0000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 227.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 231.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 246.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 250.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 295.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 349.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 353.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 449.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 463.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
FOR ID LOOP: symbol LOOPID set to 526.000 (real)
EQUIvalent> select (bondedt(id $loopid) and name h*)
SELRPN: 3 atoms have been selected out of 622
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id (store1) loop meth
EQUIvalent> select (bondedt(id $loopid) and name h*)
EQUIvalent> end loop meth
EQUIvalent> for $loopid in id ((resn phe or resn tyr) and name cd1) loop arom
SELRPN: 2 atoms have been selected out of 622
FOR ID LOOP: symbol LOOPID set to 309.000 (real)
EQUIvalent> select (byres(id $loopid) and (name hd#)) ! and not ( resid 26)
SELRPN: 2 atoms have been selected out of 622
EQUIvalent> select (byres(id $loopid) and (name he#))
SELRPN: 2 atoms have been selected out of 622
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 330.000 (real)
EQUIvalent> select (byres(id $loopid) and (name hd#)) ! and not ( resid 26)
SELRPN: 2 atoms have been selected out of 622
EQUIvalent> select (byres(id $loopid) and (name he#))
SELRPN: 2 atoms have been selected out of 622
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 269 299
ALLDSP: making space for 990 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/ww1/run12/begin/setup_swap_list.tbl opened.
CNSsolve>do (q = 0) (all)
SELRPN: 622 atoms have been selected out of 622
CNSsolve>do (store1 = 0) (all)
SELRPN: 622 atoms have been selected out of 622
CNSsolve> do (store1 = 2) (resn leu and name cd1)
SELRPN: 2 atoms have been selected out of 622
CNSsolve> do (store1 = 2) (resn val and name cg1)
SELRPN: 2 atoms have been selected out of 622
CNSsolve> do (store1 = 3) (resn arg and name nh1)
SELRPN: 4 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 2)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 16)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 26)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 29)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 32)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 41)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 51)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 54)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 57)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 66)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 84)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 87)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 90)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 98)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 101)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 104)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 111)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 120)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 144)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 147)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 159)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 162)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 174)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 177)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 180)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 198)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 201)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 215)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 243)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 260)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 269)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 272)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 275)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 307)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 328)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 365)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 379)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 397)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 400)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 412)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 423)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 426)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 429)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 475)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 478)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 492)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 516)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 519)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 522)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 525)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 538)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 541)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 544)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 561)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 564)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 567)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 576)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 586)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 589)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 592)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 601)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 604)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 615)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 206)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 483)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 370)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 186)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 189)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 281)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 284)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 435)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 438)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 550)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store1 = 1) (id 553)
SELRPN: 1 atoms have been selected out of 622
CNSsolve>do (store9 = store1) (all)
SELRPN: 622 atoms have been selected out of 622
CNSsolve>
CNSsolve>! accumulate the structures
CNSsolve>
CNSsolve>@PREVIT:file.cns(filenames=$filenames)
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/file.cns opened.
CNSsolve>module(filenames;)
&_2_FILENAMES set to $_1_FILENAMES
CNSsolve>set message off echo off end
CNSsolve>evaluate (&filenames.bestfile_1="PREVIT:ww1_5.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_1 set to "PREVIT:ww1_5.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_2="PREVIT:ww1_4.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_2 set to "PREVIT:ww1_4.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_3="PREVIT:ww1_11.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_3 set to "PREVIT:ww1_11.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_4="PREVIT:ww1_1.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_4 set to "PREVIT:ww1_1.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_5="PREVIT:ww1_10.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_5 set to "PREVIT:ww1_10.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_6="PREVIT:ww1_6.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_6 set to "PREVIT:ww1_6.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_7="PREVIT:ww1_7.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_7 set to "PREVIT:ww1_7.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_8="PREVIT:ww1_17.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_8 set to "PREVIT:ww1_17.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_9="PREVIT:ww1_9.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_9 set to "PREVIT:ww1_9.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_10="PREVIT:ww1_3.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_10 set to "PREVIT:ww1_3.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_11="PREVIT:ww1_14.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_11 set to "PREVIT:ww1_14.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_12="PREVIT:ww1_2.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_12 set to "PREVIT:ww1_2.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_13="PREVIT:ww1_8.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_13 set to "PREVIT:ww1_8.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_14="PREVIT:ww1_13.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_14 set to "PREVIT:ww1_13.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_15="PREVIT:ww1_20.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_15 set to "PREVIT:ww1_20.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_16="PREVIT:ww1_18.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_16 set to "PREVIT:ww1_18.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_17="PREVIT:ww1_12.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_17 set to "PREVIT:ww1_12.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_18="PREVIT:ww1_19.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_18 set to "PREVIT:ww1_19.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_19="PREVIT:ww1_15.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_19 set to "PREVIT:ww1_15.pdb" (string)
CNSsolve>evaluate (&filenames.bestfile_20="PREVIT:ww1_16.pdb")
EVALUATE: symbol $_1_FILENAMES.BESTFILE_20 set to "PREVIT:ww1_16.pdb" (string)
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>
CNSsolve>aria analyse_restraints reset end end
CNSsolve>aria countvio reset end end
ARIVIO: database initialized
CNSsolve>evaluate ($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:ww1_5.pdb" (string)
CNSsolve> display $file
PREVIT:ww1_5.pdb
CNSsolve> coor init end
COOR: selected main coordinates initialized
CNSsolve> if ($file ne "") then
NEXTCD: condition evaluated as true
CNSsolve> coor @@$file
ASSFIL: file /usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_5.pdb opened.
COOR>REMARK FILENAME="/usr/lab/people/fkieken/ww1/run12/structures/it8/ww1_5.pdb"
COOR>REMARK ===============================================================
COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean
COOR>REMARK energies: 222.249, 1.83217, 15.8792, 1.49497, 173.227, 23.7479, 0, 5.38948, 0.678397, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean
COOR>REMARK rms-dev.: 1.69996E-03,0.302015,0.167944,41.1509,1.096393E-02,0.445919,0,0,0, 0
COOR>REMARK ===============================================================
COOR>REMARK noe,cdih,coup,sani,dani,vean
COOR>REMARK >0.3,>5,>1,>0,>5
COOR>REMARK violations.: 0, 0, 0, 0, 0, 0
COOR>REMARK ===============================================================
COOR>REMARK DATE:02-Mar-2010 13:58:05 created by user: fkieken
COOR>REMARK VERSION:1.1
COOR>ATOM 1 HA1 GLY 1 -6.654 -17.086 -5.742 1.00 0.00
COOR>ATOM 2 HA2 GLY 1 -6.873 -15.437 -6.308 1.00 0.00
CNSsolve> eval ($floatfile = $file - ".pdb" + ".float")
EVALUATE: symbol $FLOATFILE set to "PREVIT:ww1_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/ww1/run12/structures/it8/ww1_5.float opened.
ARIA> REVE ((segid " " and resid 2 and name HB1 ) OR ( segid " " and resid 2 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HB1 ) OR ( segid " " and resid 3 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 3 and name HG1 ) OR ( segid " " and resid 3 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 4 and name HB1 ) OR ( segid " " and resid 4 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 5 and name HG1 ) OR ( segid " " and resid 5 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 6 and name HD11) OR ( segid " " and resid 6 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 8 and name HG1 ) OR ( segid " " and resid 8 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 12 and name HG1 ) OR ( segid " " and resid 12 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HB1 ) OR ( segid " " and resid 13 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HG1 ) OR ( segid " " and resid 13 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HD1 ) OR ( segid " " and resid 13 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 13 and name HH11) OR ( segid " " and resid 13 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 14 and name HB1 ) OR ( segid " " and resid 14 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 14 and name HG1 ) OR ( segid " " and resid 14 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 14 and name HE21) OR ( segid " " and resid 14 and name HE22))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 15 and name HB1 ) OR ( segid " " and resid 15 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 16 and name HG11) OR ( segid " " and resid 16 and name HG21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 17 and name HD11) OR ( segid " " and resid 17 and name HD21))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 18 and name HA1 ) OR ( segid " " and resid 18 and name HA2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HG1 ) OR ( segid " " and resid 19 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 19 and name HH11) OR ( segid " " and resid 19 and name HH12))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 22 and name HB1 ) OR ( segid " " and resid 22 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HB1 ) OR ( segid " " and resid 26 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 26 and name HG1 ) OR ( segid " " and resid 26 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 27 and name HB1 ) OR ( segid " " and resid 27 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 28 and name HG1 ) OR ( segid " " and resid 28 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 32 and name HB1 ) OR ( segid " " and resid 32 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HB1 ) OR ( segid " " and resid 33 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HG1 ) OR ( segid " " and resid 33 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 33 and name HD1 ) OR ( segid " " and resid 33 and name HD2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 36 and name HB1 ) OR ( segid " " and resid 36 and name HB2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> REVE ((segid " " and resid 38 and name HG1 ) OR ( segid " " and resid 38 and name HG2 ))
SELRPN: 2 atoms have been selected out of 622
ARIA> end end if
CNSsolve> aria
ARIA> analyse_restraints aver end
DISACC: accumulating distance matrix with dimension 269
AMBVAC: read in 990 distances in mode ACCU
ARIA> countvio threshold $Iterations.violtoler end
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