NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype |
599777 | 2n8s | 25864 | cing | 2-parsed | STAR | entry | full |
data_2n8s_MR_file_constraints save_Conversion_project _Study_list.Sf_category study_list _Study_list.Entry_ID parsed_2n8s _Study_list.ID 1 loop_ _Study.ID _Study.Name _Study.Type _Study.Details _Study.Entry_ID _Study.Study_list_ID 1 "Conversion project" NMR . parsed_2n8s 1 stop_ save_ save_entry_information _Entry.Sf_category entry_information _Entry.ID parsed_2n8s _Entry.Title "Original constraint list(s)" _Entry.Version_type original _Entry.Submission_date . _Entry.Accession_date . _Entry.Last_release_date . _Entry.Original_release_date . _Entry.Origination . _Entry.NMR_STAR_version 3.1 _Entry.Original_NMR_STAR_version . _Entry.Experimental_method NMR _Entry.Experimental_method_subtype . loop_ _Related_entries.Database_name _Related_entries.Database_accession_code _Related_entries.Relationship _Related_entries.Entry_ID PDB 2n8s "Master copy" parsed_2n8s stop_ save_ save_global_Org_file_characteristics _Constraint_stat_list.Sf_category constraint_statistics _Constraint_stat_list.Entry_ID parsed_2n8s _Constraint_stat_list.ID 1 loop_ _Constraint_file.ID _Constraint_file.Constraint_filename _Constraint_file.Software_ID _Constraint_file.Software_label _Constraint_file.Software_name _Constraint_file.Block_ID _Constraint_file.Constraint_type _Constraint_file.Constraint_subtype _Constraint_file.Constraint_subsubtype _Constraint_file.Constraint_number _Constraint_file.Entry_ID _Constraint_file.Constraint_stat_list_ID 1 2n8s.mr . . "MR format" 1 comment "Not applicable" "Not applicable" 0 parsed_2n8s 1 1 2n8s.mr . . "MR format" 2 comment "Not applicable" "Not applicable" 0 parsed_2n8s 1 1 2n8s.mr . . unknown 3 unknown "Not applicable" "Not applicable" 0 parsed_2n8s 1 1 2n8s.mr . . "MR format" 4 "nomenclature mapping" "Not applicable" "Not applicable" 0 parsed_2n8s 1 stop_ save_ save_MR_file_comment_1 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_2n8s _Org_constr_file_comment.ID 1 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 1 _Org_constr_file_comment.Details "Generated by Wattos" _Org_constr_file_comment.Comment ; *HEADER LIGASE 27-OCT-15 2N8S *TITLE SOLUTION STRUCTURE OF THE RNEDD4 WW1 DOMAIN BY NMR *COMPND MOL_ID: 1; *COMPND 2 MOLECULE: E3 UBIQUITIN-PROTEIN LIGASE NEDD4; *COMPND 3 CHAIN: A; *COMPND 4 FRAGMENT: WW1 DOMAIN; *COMPND 5 EC: 6.3.2.-; *COMPND 6 ENGINEERED: YES *SOURCE MOL_ID: 1; *SOURCE 2 ORGANISM_SCIENTIFIC: RATTUS NORVEGICUS; *SOURCE 3 ORGANISM_COMMON: BROWN RAT,RAT,RATS; *SOURCE 4 ORGANISM_TAXID: 10116; *SOURCE 5 GENE: NEDD4, NEDD4A; *SOURCE 6 EXPRESSION_SYSTEM: ESCHERICHIA COLI; *SOURCE 7 EXPRESSION_SYSTEM_TAXID: 562; *SOURCE 8 EXPRESSION_SYSTEM_VECTOR: PGEX-KT *KEYWDS RNEDD4 WW1, LIGASE *EXPDTA SOLUTION NMR *NUMMDL 10 *AUTHOR G.SPAGNOL, F.KIEKEN, P.L.SORGEN *REVDAT 1 24-FEB-16 2N8S 0 ; save_ save_MR_file_comment_2 _Org_constr_file_comment.Sf_category org_constr_file_comment _Org_constr_file_comment.Entry_ID parsed_2n8s _Org_constr_file_comment.ID 2 _Org_constr_file_comment.Constraint_file_ID 1 _Org_constr_file_comment.Block_ID 2 _Org_constr_file_comment.Details "Generated by Wattos" _Org_constr_file_comment.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 reading restraint 17 restraint successfully read: 23 reading restraint 18 restraint successfully read: 24 reading restraint 19 restraint successfully read: 25 reading restraint 20 restraint successfully read: 26 reading restraint 21 restraint successfully read: 28 reading restraint 22 restraint successfully read: 29 reading restraint 23 restraint successfully read: 30 reading restraint 24 restraint successfully read: 31 reading restraint 25 restraint successfully read: 32 reading restraint 26 restraint successfully read: 33 reading restraint 27 restraint successfully read: 34 reading restraint 28 restraint successfully read: 35 reading restraint 29 restraint successfully read: 36 reading restraint 30 restraint successfully read: 43 reading restraint 31 restraint successfully read: 44 reading restraint 32 restraint successfully read: 45 reading restraint 33 restraint successfully read: 47 reading restraint 34 restraint successfully read: 48 reading restraint 35 restraint successfully read: 50 reading restraint 36 restraint successfully read: 52 reading restraint 37 restraint successfully read: 54 reading restraint 38 restraint successfully read: 55 reading restraint 39 restraint successfully read: 57 reading restraint 40 restraint successfully read: 58 reading restraint 41 restraint successfully read: 59 reading restraint 42 restraint successfully read: 60 reading restraint 43 restraint successfully read: 61 reading restraint 44 restraint successfully read: 62 reading restraint 45 restraint successfully read: 63 reading restraint 46 restraint successfully read: 64 reading restraint 47 restraint successfully read: 65 reading restraint 48 restraint successfully read: 66 reading restraint 49 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 reading restraint 54 restraint successfully read: 72 reading restraint 55 restraint successfully read: 75 reading restraint 56 restraint successfully read: 76 reading restraint 57 restraint successfully read: 77 reading restraint 58 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 restraint successfully read: 93 reading restraint 67 restraint successfully read: 95 reading restraint 68 restraint successfully read: 96 reading restraint 69 restraint successfully read: 99 reading restraint 70 restraint successfully read: 100 reading restraint 71 restraint successfully read: 101 reading restraint 72 restraint successfully read: 102 reading restraint 73 restraint successfully read: 103 reading restraint 74 restraint successfully read: 104 reading restraint 75 restraint successfully read: 105 reading restraint 76 restraint successfully read: 106 reading restraint 77 restraint successfully read: 107 reading restraint 78 restraint successfully read: 108 reading restraint 79 restraint successfully read: 109 reading restraint 80 restraint successfully read: 110 reading restraint 81 restraint successfully read: 111 reading restraint 82 restraint successfully read: 112 reading restraint 83 restraint successfully read: 113 reading restraint 84 restraint successfully read: 114 reading restraint 85 restraint successfully read: 116 reading restraint 86 restraint successfully read: 117 reading restraint 87 restraint successfully read: 118 reading restraint 88 restraint successfully read: 119 reading restraint 89 restraint successfully read: 120 reading restraint 90 restraint successfully read: 121 reading restraint 91 restraint successfully read: 122 reading restraint 92 restraint successfully read: 123 reading restraint 93 restraint successfully read: 124 reading restraint 94 restraint successfully read: 126 reading restraint 95 restraint successfully read: 127 reading restraint 96 restraint successfully read: 128 reading restraint 97 restraint successfully read: 129 reading restraint 98 restraint successfully read: 130 reading restraint 99 restraint successfully read: 131 reading restraint 100 restraint successfully read: 132 reading restraint 101 restraint successfully read: 133 reading restraint 102 restraint successfully read: 134 reading restraint 103 restraint successfully read: 135 reading restraint 104 restraint successfully read: 136 reading restraint 105 restraint successfully read: 137 reading restraint 106 restraint successfully read: 139 reading restraint 107 restraint successfully read: 140 reading restraint 108 restraint successfully read: 141 reading restraint 109 restraint successfully read: 142 reading restraint 110 restraint successfully read: 143 reading restraint 111 restraint successfully read: 145 reading restraint 112 restraint successfully read: 146 reading restraint 113 restraint successfully read: 147 reading restraint 114 restraint successfully read: 148 reading restraint 115 restraint successfully read: 149 reading restraint 116 restraint successfully read: 150 reading restraint 117 restraint successfully read: 151 reading restraint 118 restraint successfully read: 152 reading restraint 119 restraint successfully read: 153 reading restraint 120 restraint successfully read: 154 reading restraint 121 restraint successfully read: 155 reading restraint 122 restraint successfully read: 156 reading restraint 123 restraint successfully read: 157 reading restraint 124 restraint successfully read: 158 reading restraint 125 restraint successfully read: 159 reading restraint 126 restraint successfully read: 160 reading restraint 127 restraint successfully read: 161 reading restraint 128 restraint successfully read: 162 reading restraint 129 restraint successfully read: 163 reading restraint 130 restraint successfully read: 164 reading restraint 131 restraint successfully read: 165 reading restraint 132 restraint successfully read: 166 reading restraint 133 restraint successfully read: 167 reading restraint 134 restraint successfully read: 168 reading restraint 135 restraint successfully read: 169 reading restraint 136 restraint successfully read: 170 reading restraint 137 restraint successfully read: 173 reading restraint 138 restraint successfully read: 174 reading restraint 139 restraint successfully read: 175 reading restraint 140 restraint successfully read: 177 reading restraint 141 restraint successfully read: 178 reading restraint 142 restraint successfully read: 180 reading restraint 143 restraint successfully read: 181 reading restraint 144 restraint successfully read: 182 reading restraint 145 restraint successfully read: 183 reading restraint 146 restraint successfully read: 184 reading restraint 147 restraint successfully read: 185 reading restraint 148 restraint successfully read: 186 reading restraint 149 restraint successfully read: 188 reading restraint 150 restraint successfully read: 189 reading restraint 151 restraint successfully read: 190 reading restraint 152 restraint successfully read: 191 reading restraint 153 restraint successfully read: 193 reading restraint 154 restraint successfully read: 194 reading restraint 155 restraint successfully read: 195 reading restraint 156 restraint successfully read: 196 reading restraint 157 restraint successfully read: 197 reading restraint 158 restraint successfully read: 198 reading restraint 159 restraint successfully read: 199 reading restraint 160 restraint successfully read: 200 reading restraint 161 restraint successfully read: 201 reading restraint 162 restraint successfully read: 203 reading restraint 163 restraint successfully read: 205 reading restraint 164 restraint successfully read: 206 reading restraint 165 restraint successfully read: 208 reading restraint 166 restraint successfully read: 209 reading restraint 167 restraint successfully read: 211 reading restraint 168 restraint successfully read: 212 reading restraint 169 restraint successfully read: 213 reading restraint 170 restraint successfully read: 214 reading restraint 171 restraint successfully read: 215 reading restraint 172 restraint successfully read: 216 reading restraint 173 restraint successfully read: 217 reading restraint 174 restraint successfully read: 219 reading restraint 175 restraint successfully read: 220 reading restraint 176 restraint successfully read: 221 reading restraint 177 restraint successfully read: 222 reading restraint 178 restraint successfully read: 223 reading restraint 179 restraint successfully read: 224 reading restraint 180 restraint successfully read: 225 reading restraint 181 restraint successfully read: 226 reading restraint 182 restraint successfully read: 227 reading restraint 183 restraint successfully read: 230 reading restraint 184 restraint successfully read: 231 reading restraint 185 restraint successfully read: 232 reading restraint 186 restraint successfully read: 236 reading restraint 187 restraint successfully read: 237 reading restraint 188 restraint successfully read: 238 reading restraint 189 restraint successfully read: 239 reading restraint 190 restraint successfully read: 240 reading restraint 191 restraint successfully read: 241 reading restraint 192 restraint successfully read: 242 reading restraint 193 restraint successfully read: 243 reading restraint 194 restraint successfully read: 244 reading restraint 195 restraint successfully read: 248 reading restraint 196 restraint successfully read: 249 reading restraint 197 restraint successfully read: 250 reading restraint 198 restraint successfully read: 251 reading restraint 199 restraint successfully read: 252 reading restraint 200 restraint successfully read: 253 reading restraint 201 restraint successfully read: 258 reading restraint 202 restraint successfully read: 259 reading restraint 203 restraint successfully read: 260 reading restraint 204 restraint successfully read: 261 reading restraint 205 restraint successfully read: 262 reading restraint 206 restraint successfully read: 263 reading restraint 207 restraint successfully read: 264 reading restraint 208 restraint successfully read: 265 reading restraint 209 restraint successfully read: 266 reading restraint 210 restraint successfully read: 269 reading restraint 211 restraint successfully read: 270 reading restraint 212 restraint successfully read: 271 reading restraint 213 restraint successfully read: 272 reading restraint 214 restraint successfully read: 273 reading restraint 215 restraint successfully read: 274 reading restraint 216 restraint successfully read: 275 reading restraint 217 restraint successfully read: 276 reading restraint 218 restraint successfully read: 277 reading restraint 219 restraint successfully read: 279 reading restraint 220 restraint successfully read: 280 reading restraint 221 restraint successfully read: 281 reading restraint 222 restraint successfully read: 282 reading restraint 223 restraint successfully read: 283 reading restraint 224 restraint successfully read: 284 reading restraint 225 restraint successfully read: 285 reading restraint 226 restraint successfully read: 288 reading restraint 227 restraint successfully read: 289 reading restraint 228 restraint successfully read: 291 reading restraint 229 restraint successfully read: 292 reading restraint 230 restraint successfully read: 293 reading restraint 231 restraint successfully read: 294 reading restraint 232 restraint successfully read: 295 reading restraint 233 restraint successfully read: 296 reading restraint 234 restraint successfully read: 297 reading restraint 235 restraint successfully read: 298 reading restraint 236 restraint successfully read: 299 reading restraint 237 restraint successfully read: 300 reading restraint 238 restraint successfully read: 307 reading restraint 239 restraint successfully read: 309 reading restraint 240 restraint successfully read: 310 reading restraint 241 restraint successfully read: 311 reading restraint 242 restraint successfully read: 312 reading restraint 243 restraint successfully read: 313 reading restraint 244 restraint successfully read: 314 reading restraint 245 restraint successfully read: 316 reading restraint 246 restraint successfully read: 318 reading restraint 247 restraint successfully read: 319 reading restraint 248 restraint successfully read: 320 reading restraint 249 restraint successfully read: 322 reading restraint 250 restraint successfully read: 324 reading restraint 251 restraint successfully read: 325 reading restraint 252 restraint successfully read: 326 reading restraint 253 restraint successfully read: 327 reading restraint 254 restraint successfully read: 328 reading restraint 255 restraint successfully read: 329 reading restraint 256 restraint successfully read: 331 reading restraint 257 restraint successfully read: 332 reading restraint 258 restraint successfully read: 333 reading restraint 259 restraint successfully read: 334 reading restraint 260 restraint successfully read: 335 reading restraint 261 restraint successfully read: 337 reading restraint 262 restraint successfully read: 339 reading restraint 263 restraint successfully read: 340 reading restraint 264 restraint successfully read: 343 reading restraint 265 restraint successfully read: 344 reading restraint 266 restraint successfully read: 345 reading restraint 267 restraint successfully read: 346 reading restraint 268 restraint successfully read: 347 reading restraint 269 restraint successfully read: 348 reading restraint 270 restraint successfully read: 349 reading restraint 271 restraint successfully read: 351 reading restraint 272 restraint successfully read: 352 reading restraint 273 restraint successfully read: 353 reading restraint 274 restraint successfully read: 354 reading restraint 275 restraint successfully read: 355 reading restraint 276 restraint successfully read: 356 reading restraint 277 restraint successfully read: 357 reading restraint 278 restraint successfully read: 358 reading restraint 279 restraint successfully read: 359 reading restraint 280 restraint successfully read: 360 reading restraint 281 restraint successfully read: 361 reading restraint 282 restraint successfully read: 362 reading restraint 283 restraint successfully read: 363 reading restraint 284 restraint successfully read: 365 reading restraint 285 restraint successfully read: 366 reading restraint 286 restraint successfully read: 367 reading restraint 287 restraint successfully read: 368 reading restraint 288 restraint successfully read: 369 reading restraint 289 restraint successfully read: 370 reading restraint 290 restraint successfully read: 372 reading restraint 291 restraint successfully read: 373 reading restraint 292 restraint successfully read: 374 reading restraint 293 restraint successfully read: 375 reading restraint 294 restraint successfully read: 376 reading restraint 295 restraint successfully read: 377 reading restraint 296 restraint successfully read: 378 reading restraint 297 restraint successfully read: 379 reading restraint 298 restraint successfully read: 380 reading restraint 299 restraint successfully read: 381 reading restraint 300 restraint successfully read: 382 reading restraint 301 restraint successfully read: 383 reading restraint 302 restraint successfully read: 384 reading restraint 303 restraint successfully read: 385 reading restraint 304 restraint successfully read: 387 reading restraint 305 restraint successfully read: 390 reading restraint 306 restraint successfully read: 391 reading restraint 307 restraint successfully read: 392 reading restraint 308 restraint successfully read: 393 reading restraint 309 restraint successfully read: 394 reading restraint 310 restraint successfully read: 395 reading restraint 311 restraint successfully read: 396 reading restraint 312 restraint successfully read: 397 reading restraint 313 restraint successfully read: 399 reading restraint 314 restraint successfully read: 400 reading restraint 315 restraint successfully read: 401 reading restraint 316 restraint successfully read: 402 reading restraint 317 restraint successfully read: 403 reading restraint 318 restraint successfully read: 404 reading restraint 319 restraint successfully read: 405 reading restraint 320 restraint successfully read: 406 reading restraint 321 restraint successfully read: 407 reading restraint 322 restraint successfully read: 408 reading restraint 323 restraint successfully read: 409 reading restraint 324 restraint successfully read: 410 reading restraint 325 restraint successfully read: 411 reading restraint 326 restraint successfully read: 414 reading restraint 327 restraint successfully read: 416 reading restraint 328 restraint successfully read: 417 reading restraint 329 restraint successfully read: 418 reading restraint 330 restraint successfully read: 419 reading restraint 331 restraint successfully read: 420 reading restraint 332 restraint successfully read: 422 reading restraint 333 restraint successfully read: 423 reading restraint 334 restraint successfully read: 424 reading restraint 335 restraint successfully read: 427 reading restraint 336 restraint successfully read: 428 reading restraint 337 restraint successfully read: 429 reading restraint 338 restraint successfully read: 431 reading restraint 339 restraint successfully read: 432 reading restraint 340 restraint successfully read: 433 reading restraint 341 restraint successfully read: 434 reading restraint 342 restraint successfully read: 435 reading restraint 343 restraint successfully read: 440 reading restraint 344 restraint successfully read: 442 reading restraint 345 restraint successfully read: 443 reading restraint 346 restraint successfully read: 444 reading restraint 347 restraint successfully read: 446 reading restraint 348 restraint successfully read: 447 reading restraint 349 restraint successfully read: 448 reading restraint 350 restraint successfully read: 449 reading restraint 351 restraint successfully read: 450 reading restraint 352 restraint successfully read: 451 reading restraint 353 restraint successfully read: 452 reading restraint 354 restraint successfully read: 453 reading restraint 355 restraint successfully read: 454 reading restraint 356 restraint successfully read: 455 reading restraint 357 restraint successfully read: 456 reading restraint 358 restraint successfully read: 457 reading restraint 359 restraint successfully read: 458 reading restraint 360 restraint successfully read: 459 reading restraint 361 restraint successfully read: 460 reading restraint 362 restraint successfully read: 462 reading restraint 363 restraint successfully read: 464 reading restraint 364 restraint successfully read: 465 reading restraint 365 restraint successfully read: 466 reading restraint 366 restraint successfully read: 467 reading restraint 367 restraint successfully read: 468 reading restraint 368 restraint successfully read: 469 reading restraint 369 restraint successfully read: 470 reading restraint 370 restraint successfully read: 471 reading restraint 371 restraint successfully read: 472 reading restraint 372 restraint successfully read: 473 reading restraint 373 restraint successfully read: 474 reading restraint 374 restraint successfully read: 476 reading restraint 375 restraint successfully read: 477 reading restraint 376 restraint successfully read: 478 reading restraint 377 restraint successfully read: 479 reading restraint 378 restraint successfully read: 480 reading restraint 379 restraint successfully read: 481 reading restraint 380 restraint successfully read: 482 reading restraint 381 restraint successfully read: 483 reading restraint 382 restraint successfully read: 484 reading restraint 383 restraint successfully read: 487 reading restraint 384 restraint successfully read: 488 reading restraint 385 restraint successfully read: 489 reading restraint 386 restraint successfully read: 490 reading restraint 387 restraint successfully read: 492 reading restraint 388 restraint successfully read: 493 reading restraint 389 restraint successfully read: 494 reading restraint 390 restraint successfully read: 495 reading restraint 391 restraint successfully read: 496 reading restraint 392 restraint successfully read: 497 reading restraint 393 restraint successfully read: 498 reading restraint 394 restraint successfully read: 499 reading restraint 395 restraint successfully read: 501 reading restraint 396 restraint successfully read: 502 reading restraint 397 restraint successfully read: 503 reading restraint 398 restraint successfully read: 504 reading restraint 399 restraint successfully read: 505 reading restraint 400 restraint successfully read: 507 reading restraint 401 restraint successfully read: 509 reading restraint 402 restraint successfully read: 510 reading restraint 403 restraint successfully read: 511 reading restraint 404 restraint successfully read: 515 reading restraint 405 restraint successfully read: 519 reading restraint 406 restraint successfully read: 520 reading restraint 407 restraint successfully read: 521 reading restraint 408 restraint successfully read: 524 reading restraint 409 restraint successfully read: 526 reading restraint 410 restraint successfully read: 529 reading restraint 411 restraint successfully read: 530 reading restraint 412 restraint successfully read: 531 reading restraint 413 restraint successfully read: 532 reading restraint 414 restraint successfully read: 533 reading restraint 415 restraint successfully read: 534 reading restraint 416 restraint successfully read: 535 reading restraint 417 restraint successfully read: 541 reading restraint 418 restraint successfully read: 542 reading restraint 419 restraint successfully read: 543 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 ; save_
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