NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
599779 | 2n8t | 25865 | cing | 1-original | 1 | unknown | unknown |
============================================================ | | | Crystallography & NMR System (CNS) | | CNSsolve | | | ============================================================ Version: 1.1 Status: Developmental version ============================================================ Written by: A.T.Brunger, P.D.Adams, G.M.Clore, W.L.DeLano, P.Gros, R.W.Grosse-Kunstleve, J.-S.Jiang, J.Kuszewski, M.Nilges, N.S.Pannu, R.J.Read, L.M.Rice, T.Simonson, G.L.Warren. Copyright (c) 1997-1999 Yale University ============================================================ Running on machine: adama (Unix-g77,32-bit) Program started by: fkieken Program started at: 12:41:03 on 03-Sep-2015 ============================================================ FFT3C: Using FFTPACK4.1 CNSsolve>!$Revision: 1.2 $ CNSsolve>!$Date: 2016/02/16 21:17:07 $ CNSsolve>!$RCSfile: rcsb104566.mr,v $ CNSsolve> CNSsolve> CNSsolve>! merge.inp CNSsolve>! reads in several data lists and merges them CNSsolve>! outputs "ambig.tbl" and "unambig.tbl" CNSsolve>! ************************************ CNSsolve>! * Authors and copyright: * CNSsolve>! * Michael Nilges, Jens Linge, EMBL * CNSsolve>! * No warranty implied or expressed * CNSsolve>! * All rights reserved * CNSsolve>! ************************************ CNSsolve> CNSsolve>! set abort off end ! for testing only CNSsolve>set abort normal end CNSsolve> CNSsolve> CNSsolve>@RUN:protocols/initialize.cns ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/protocols/initialize.cns opened. CNSsolve>!$Revision: 1.2 $ CNSsolve>!$Date: 2016/02/16 21:17:07 $ CNSsolve>!$RCSfile: rcsb104566.mr,v $ CNSsolve> CNSsolve> CNSsolve>module (spectrum;iteration;) MODULE-INVOCATION>(spectrum=$spectrum;iteration=$iteration;) &_2_SPECTRUM set to $_1_SPECTRUM &_2_ITERATION set to $_1_ITERATION CNSsolve>evaluate (&spectrum = "") EVALUATE: symbol $_1_SPECTRUM set to "" (string) CNSsolve>evaluate (&iteration = "") EVALUATE: symbol $_1_ITERATION set to "" (string) CNSsolve> CNSsolve> CNSsolve>@NEWIT:iteration.cns(iteration=$iteration;) ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/finaldata/iteration.cns opened. CNSsolve>module ( iteration ) &_2_ITERATION set to $_1_ITERATION CNSsolve>evaluate (&iteration=8) EVALUATE: symbol $_1_ITERATION set to 8.00000 (real) CNSsolve> CNSsolve>!!! @SPECTRUM:spectrum.cns(spectrum=$spectrum;) CNSsolve> CNSsolve>@RUN:run.cns( ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/run.cns opened. CNSsolve>!$Revision: 1.2 $ CNSsolve>!$Date: 2016/02/16 21:17:07 $ CNSsolve>!$RCSfile: rcsb104566.mr,v $ CNSsolve> CNSsolve> CNSsolve>module( MODULE-DECLARATION>spectrum; MODULE-DECLARATION>iteration; MODULE-DECLARATION>filenames; MODULE-DECLARATION>spectra; MODULE-DECLARATION>data; MODULE-DECLARATION>iterations; MODULE-DECLARATION>saprotocol; MODULE-DECLARATION>refine; MODULE-DECLARATION>relax; MODULE-DECLARATION>toppar; MODULE-DECLARATION>analysis; MODULE-DECLARATION>) MODULE-INVOCATION>spectrum =$spectrum; &_2_SPECTRUM set to $_1_SPECTRUM MODULE-INVOCATION>iteration =$iteration; &_2_ITERATION set to $_1_ITERATION MODULE-INVOCATION>filenames =$filenames; &_2_FILENAMES set to $_1_FILENAMES MODULE-INVOCATION>spectra =$spectra; &_2_SPECTRA set to $_1_SPECTRA MODULE-INVOCATION>data =$data; &_2_DATA set to $_1_DATA MODULE-INVOCATION>iterations=$iterations; &_2_ITERATIONS set to $_1_ITERATIONS MODULE-INVOCATION>saprotocol=$saprotocol; &_2_SAPROTOCOL set to $_1_SAPROTOCOL MODULE-INVOCATION>refine =$refine; &_2_REFINE set to $_1_REFINE MODULE-INVOCATION>relax =$relax; &_2_RELAX set to $_1_RELAX MODULE-INVOCATION>toppar =$toppar; &_2_TOPPAR set to $_1_TOPPAR MODULE-INVOCATION>analysis =$analysis; &_2_ANALYSIS set to $_1_ANALYSIS MODULE-INVOCATION>) CNSsolve> CNSsolve>{+ file: run.cns +} CNSsolve>{+ description: The file run.cns contains all necessary information to run ARIA. CNSsolve>ARIA automatically sets the default values. CNSsolve>Please change the values for the mixing time, rotation CNSsolve>correlation time and spectrometer frequency for the spin diffusion correction. CNSsolve>For the large CNS log files, you should use a temporary directory. version 1.2 +} CNSsolve>{+ authors: Jens Linge, Michael Nilges +} CNSsolve> CNSsolve>set message off echo off end CNSsolve> CNSsolve> CNSsolve> CNSsolve> CNSsolve>!set the energy flags: CNSsolve>@@RUN:protocols/flags_new.cns(Iteration=$Iteration; Data=$Data; ) ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/protocols/flags_new.cns opened. CNSsolve>!$Revision: 1.2 $ CNSsolve>!$Date: 2016/02/16 21:17:07 $ CNSsolve>!$RCSfile: rcsb104566.mr,v $ CNSsolve> CNSsolve>module(Iteration; Data; ) &_2_ITERATION set to $_1_ITERATION &_2_DATA set to $_1_DATA CNSsolve> CNSsolve> CNSsolve> CNSsolve>if (&Data.cdih.on eq true) then NEXTCD: condition evaluated as true CNSsolve> evaluate (&Data.flags.cdih = true) EVALUATE: symbol $_1_DATA.FLAGS.CDIH set to TRUE (logical) CNSsolve>end if CNSsolve>if (&Data.cdihcsi.on eq true) then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.cdih = true) CNSsolve>end if CNSsolve>if (&Data.cdihtalos.on eq true) then NEXTCD: condition evaluated as true CNSsolve> evaluate (&Data.flags.cdih = true) EVALUATE: symbol $_1_DATA.FLAGS.CDIH set to TRUE (logical) CNSsolve>end if CNSsolve> CNSsolve> CNSsolve>if (&Data.c1_on eq true) then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.coup = true) CNSsolve>elseif (&Data.c2_on eq true) then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.coup = true) CNSsolve>elseif (&Data.c3_on eq true) then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.coup = true) CNSsolve>elseif (&Data.c4_on eq true) then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.coup = true) CNSsolve>elseif (&Data.c5_on eq true) then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.coup = true) CNSsolve>end if CNSsolve> CNSsolve>if (&Data.relax_choice eq "DANI") then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.dani = true) CNSsolve>end if CNSsolve> CNSsolve>if (&Data.rdc1_choice eq "SANI") then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.sani = true) CNSsolve>elseif (&Data.rdc2_choice eq "SANI") then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.sani = true) CNSsolve>elseif (&Data.rdc3_choice eq "SANI") then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.sani = true) CNSsolve>elseif (&Data.rdc4_choice eq "SANI") then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.sani = true) CNSsolve>elseif (&Data.rdc5_choice eq "SANI") then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.sani = true) CNSsolve>end if CNSsolve> CNSsolve>if (&Data.flags.dani eq TRUE) then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.harm = true) CNSsolve>end if CNSsolve> CNSsolve>if (&Data.flags.sani eq TRUE) then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.harm = true) CNSsolve>end if CNSsolve> CNSsolve>if (&Data.rdc1_choice eq "VANGLE") then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.vean = true) CNSsolve>end if CNSsolve>if (&Data.rdc2_choice eq "VANGLE") then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.vean = true) CNSsolve>end if CNSsolve>if (&Data.rdc3_choice eq "VANGLE") then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.vean = true) CNSsolve>end if CNSsolve>if (&Data.rdc4_choice eq "VANGLE") then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.vean = true) CNSsolve>end if CNSsolve>if (&Data.rdc5_choice eq "VANGLE") then NEXTCD: condition evaluated as false CNSsolve> evaluate (&Data.flags.vean = true) CNSsolve>end if CNSsolve> CNSsolve>flags exclude * end CNSsolve>if (&Data.flags.bonds = TRUE) then NEXTCD: condition evaluated as true CNSsolve> flags include bonds end CNSsolve>end if CNSsolve>if (&Data.flags.angle = TRUE) then NEXTCD: condition evaluated as true CNSsolve> flags include angle end CNSsolve>end if CNSsolve>if (&Data.flags.impro = TRUE) then NEXTCD: condition evaluated as true CNSsolve> flags include improper end CNSsolve>end if CNSsolve>if (&Data.flags.dihed = TRUE) then NEXTCD: condition evaluated as true CNSsolve> flags include dihedrals end CNSsolve>end if CNSsolve>if (&Data.flags.vdw = TRUE) then NEXTCD: condition evaluated as true CNSsolve> flags include vdw end CNSsolve>end if CNSsolve>if (&Data.flags.elec = TRUE) then NEXTCD: condition evaluated as false CNSsolve> flags include elec end CNSsolve>end if CNSsolve> CNSsolve>if (&Data.flags.noe = TRUE) then NEXTCD: condition evaluated as true CNSsolve> flags include noe end CNSsolve>end if CNSsolve>if (&Data.flags.cdih = TRUE) then NEXTCD: condition evaluated as true CNSsolve> flags include cdih end CNSsolve>end if CNSsolve>if (&Data.flags.coup = TRUE) then NEXTCD: condition evaluated as false CNSsolve> flags include coup end CNSsolve>end if CNSsolve>if (&Data.flags.vean = TRUE) then NEXTCD: condition evaluated as false CNSsolve> flags include vean end CNSsolve>end if CNSsolve>if (&Data.flags.sani = TRUE) then NEXTCD: condition evaluated as false CNSsolve> flags include sani end CNSsolve>end if CNSsolve>if (&Data.flags.dani = TRUE) then NEXTCD: condition evaluated as false CNSsolve> flags include dani end CNSsolve>end if CNSsolve> CNSsolve>if (&Data.flags.plan = TRUE) then NEXTCD: condition evaluated as false CNSsolve> flags include plan end CNSsolve>end if CNSsolve>if (&Data.flags.ncs = TRUE) then NEXTCD: condition evaluated as false CNSsolve> flags include ncs end CNSsolve>end if CNSsolve> CNSsolve>!read the .psf files: CNSsolve>evaluate ($psfcount = 1) EVALUATE: symbol $PSFCOUNT set to 1.00000 (real) CNSsolve>while ($psfcount le 5) loop pars NEXTCD: condition evaluated as true CNSsolve> if ($filenames.structure_$psfcount ne "") then NEXTCD: condition evaluated as true CNSsolve> evaluate ($structurefile = "RUN:begin/" + $Filenames.structure_$psfcount) EVALUATE: symbol $STRUCTUREFILE set to "RUN:begin/wwsp2_15.psf" (string) CNSsolve> structure @@$structurefile end ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/begin/wwsp2_15.psf opened. STRUcture>data_cns_mtf REMARKS FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/begin/wwsp2_15.psf" REMARKS file parallhdg.pro version 4.02 date 25-Sep-96 REMARKS for file topallhdg.pro version 4.01 date 29-Jul-96 REMARKS Geometric energy function parameters for distance geometry and REMARKS simulated annealing. REMARKS Author: Michael Nilges, EMBL Heidelberg REMARKS last modified: 27-Mar-1997 REMARKS DATE:03-Sep-2015 11:38:46 created by user: fkieken REMARKS VERSION:1.1 Status of internal molecular topology database: -> NATOM= 811(MAXA= 40000) NBOND= 824(MAXB= 40000) -> NTHETA= 1493(MAXT= 80000) NGRP= 57(MAXGRP= 40000) -> NPHI= 1173(MAXP= 80000) NIMPHI= 429(MAXIMP= 40000) -> NNB= 138(MAXNB= 40000) STRUcture> STRUcture> end CNSsolve> end if CNSsolve> evaluate ($psfcount = $psfcount + 1) EVALUATE: symbol $PSFCOUNT set to 2.00000 (real) CNSsolve>end loop pars CNSsolve>while ($psfcount le 5) loop pars NEXTCD: condition evaluated as true CNSsolve> if ($filenames.structure_$psfcount ne "") then NEXTCD: condition evaluated as false CNSsolve> evaluate ($structurefile = "RUN:begin/" + $Filenames.structure_$psfcount) CNSsolve> structure @@$structurefile end CNSsolve> end if CNSsolve> evaluate ($psfcount = $psfcount + 1) EVALUATE: symbol $PSFCOUNT set to 3.00000 (real) CNSsolve>end loop pars CNSsolve>while ($psfcount le 5) loop pars NEXTCD: condition evaluated as true CNSsolve> if ($filenames.structure_$psfcount ne "") then NEXTCD: condition evaluated as false CNSsolve> evaluate ($structurefile = "RUN:begin/" + $Filenames.structure_$psfcount) CNSsolve> structure @@$structurefile end CNSsolve> end if CNSsolve> evaluate ($psfcount = $psfcount + 1) EVALUATE: symbol $PSFCOUNT set to 4.00000 (real) CNSsolve>end loop pars CNSsolve>while ($psfcount le 5) loop pars NEXTCD: condition evaluated as true CNSsolve> if ($filenames.structure_$psfcount ne "") then NEXTCD: condition evaluated as false CNSsolve> evaluate ($structurefile = "RUN:begin/" + $Filenames.structure_$psfcount) CNSsolve> structure @@$structurefile end CNSsolve> end if CNSsolve> evaluate ($psfcount = $psfcount + 1) EVALUATE: symbol $PSFCOUNT set to 5.00000 (real) CNSsolve>end loop pars CNSsolve>while ($psfcount le 5) loop pars NEXTCD: condition evaluated as true CNSsolve> if ($filenames.structure_$psfcount ne "") then NEXTCD: condition evaluated as false CNSsolve> evaluate ($structurefile = "RUN:begin/" + $Filenames.structure_$psfcount) CNSsolve> structure @@$structurefile end CNSsolve> end if CNSsolve> evaluate ($psfcount = $psfcount + 1) EVALUATE: symbol $PSFCOUNT set to 6.00000 (real) CNSsolve>end loop pars CNSsolve>while ($psfcount le 5) loop pars NEXTCD: condition evaluated as false CNSsolve> if ($filenames.structure_$psfcount ne "") then CNSsolve> evaluate ($structurefile = "RUN:begin/" + $Filenames.structure_$psfcount) CNSsolve> structure @@$structurefile end CNSsolve> end if CNSsolve> evaluate ($psfcount = $psfcount + 1) CNSsolve>end loop pars CNSsolve> CNSsolve> CNSsolve>evaluate ($templatefile = "RUN:" + "begin/" + $Filenames.template) EVALUATE: symbol $TEMPLATEFILE set to "RUN:begin/wwsp2_15_template.pdb" (string) CNSsolve>coor @@$templatefile ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/begin/wwsp2_15_template.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/begin/wwsp2_15_templ" COOR>REMARK produced by nmr/generate_template.inp COOR>REMARK DATE:03-Sep-2015 11:38:54 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 13.040 -1.669 0.064 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 11.765 -2.879 0.051 1.00 0.00 A CNSsolve>delete selection=(not known) end SELRPN: 0 atoms have been selected out of 811 Status of internal molecular topology database: -> NATOM= 811(MAXA= 40000) NBOND= 824(MAXB= 40000) -> NTHETA= 1493(MAXT= 80000) NGRP= 57(MAXGRP= 40000) -> NPHI= 1173(MAXP= 80000) NIMPHI= 429(MAXIMP= 40000) -> NNB= 138(MAXNB= 40000) CNSsolve>delete selection=(resname ANI) end SELRPN: 0 atoms have been selected out of 811 Status of internal molecular topology database: -> NATOM= 811(MAXA= 40000) NBOND= 824(MAXB= 40000) -> NTHETA= 1493(MAXT= 80000) NGRP= 57(MAXGRP= 40000) -> NPHI= 1173(MAXP= 80000) NIMPHI= 429(MAXIMP= 40000) -> NNB= 138(MAXNB= 40000) CNSsolve> CNSsolve>if ($Data.flags.dani = true) then NEXTCD: condition evaluated as false CNSsolve> structure @@RUN:toppar/tensor.psf end CNSsolve>end if CNSsolve> CNSsolve> CNSsolve>if ($Data.flags.sani = true) then NEXTCD: condition evaluated as false CNSsolve> structure @@RUN:toppar/tensor.psf end CNSsolve>end if CNSsolve> CNSsolve>!read the parameter files: CNSsolve>evaluate ($par_nonbonded = $toppar.par_nonbonded) EVALUATE: symbol $PAR_NONBONDED set to "PROLSQ" (string) CNSsolve>evaluate ($parcount = 1) EVALUATE: symbol $PARCOUNT set to 1.00000 (real) CNSsolve>while ($parcount le 5) loop pars NEXTCD: condition evaluated as true CNSsolve> if ($Toppar.prot_par_$parcount ne "") then NEXTCD: condition evaluated as true CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount) EVALUATE: symbol $PROT_PAR_FILE set to "RUN:toppar/phospho53.param" (string) CNSsolve> parameter @@$prot_par_file end ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/toppar/phospho53.param opened. PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end CNSsolve> end if CNSsolve> evaluate ($parcount = $parcount + 1) EVALUATE: symbol $PARCOUNT set to 3.00000 (real) CNSsolve>end loop pars CNSsolve>while ($parcount le 5) loop pars NEXTCD: condition evaluated as true CNSsolve> if ($Toppar.prot_par_$parcount ne "") then NEXTCD: condition evaluated as false CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount) CNSsolve> parameter @@$prot_par_file end CNSsolve> end if CNSsolve> evaluate ($parcount = $parcount + 1) EVALUATE: symbol $PARCOUNT set to 4.00000 (real) CNSsolve>end loop pars CNSsolve>while ($parcount le 5) loop pars NEXTCD: condition evaluated as true CNSsolve> if ($Toppar.prot_par_$parcount ne "") then NEXTCD: condition evaluated as false CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount) CNSsolve> parameter @@$prot_par_file end CNSsolve> end if CNSsolve> evaluate ($parcount = $parcount + 1) EVALUATE: symbol $PARCOUNT set to 5.00000 (real) CNSsolve>end loop pars CNSsolve>while ($parcount le 5) loop pars NEXTCD: condition evaluated as true CNSsolve> if ($Toppar.prot_par_$parcount ne "") then NEXTCD: condition evaluated as false CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount) CNSsolve> parameter @@$prot_par_file end CNSsolve> end if CNSsolve> evaluate ($parcount = $parcount + 1) EVALUATE: symbol $PARCOUNT set to 6.00000 (real) CNSsolve>end loop pars CNSsolve>while ($parcount le 5) loop pars NEXTCD: condition evaluated as false CNSsolve> if ($Toppar.prot_par_$parcount ne "") then CNSsolve> evaluate($prot_par_file= "RUN:toppar/" + $Toppar.prot_par_$parcount) CNSsolve> parameter @@$prot_par_file end CNSsolve> end if CNSsolve> evaluate ($parcount = $parcount + 1) CNSsolve>end loop pars CNSsolve> CNSsolve> CNSsolve>noe NOE> reset NOE> nrestraints = 100000 ! allocate space for NOEs NOE: allocating space for 100000 restraints. NOE> ceiling 1000 NOE> NOE> class DIST NOE> NOE> evaluate ($ispectrum = 0) EVALUATE: symbol $ISPECTRUM set to 0.00000 (real) NOE> while ($ispectrum < $Spectra.nspectra) loop read NEXTCD: condition evaluated as true NOE> evaluate ($ispectrum = $ispectrum + 1) EVALUATE: symbol $ISPECTRUM set to 1.00000 (real) NOE> evaluate ($file = "NEWIT:" + $Spectra.namelist_$ispectrum + ".tbl") EVALUATE: symbol $FILE set to "NEWIT:13c.tbl" (string) NOE> class $Spectra.namelist_$ispectrum NOE> set echo off message off end reading restraint 1 restraint successfully read: 1 reading restraint 2 restraint successfully read: 1 reading restraint 3 restraint successfully read: 2 reading restraint 4 restraint successfully read: 3 reading restraint 5 restraint successfully read: 4 reading restraint 6 restraint successfully read: 5 reading restraint 7 restraint successfully read: 9 reading restraint 8 restraint successfully read: 10 reading restraint 9 restraint successfully read: 11 reading restraint 10 restraint successfully read: 12 reading restraint 11 restraint successfully read: 15 reading restraint 12 restraint successfully read: 16 reading restraint 13 restraint successfully read: 17 reading restraint 14 restraint successfully read: 18 reading restraint 15 restraint successfully read: 19 reading restraint 16 restraint successfully read: 20 reading restraint 17 restraint successfully read: 25 reading restraint 18 restraint successfully read: 27 reading restraint 19 restraint successfully read: 28 reading restraint 20 restraint successfully read: 29 reading restraint 21 restraint successfully read: 31 reading restraint 22 restraint successfully read: 32 reading restraint 23 restraint successfully read: 33 reading restraint 24 restraint successfully read: 34 reading restraint 25 restraint successfully read: 35 reading restraint 26 restraint successfully read: 36 reading restraint 27 restraint successfully read: 37 reading restraint 28 restraint successfully read: 38 reading restraint 29 restraint successfully read: 39 reading restraint 30 restraint successfully read: 40 reading restraint 31 restraint successfully read: 41 reading restraint 32 restraint successfully read: 42 reading restraint 33 restraint successfully read: 44 reading restraint 34 restraint successfully read: 45 reading restraint 35 restraint successfully read: 46 reading restraint 36 restraint successfully read: 49 reading restraint 37 restraint successfully read: 50 reading restraint 38 restraint successfully read: 52 reading restraint 39 restraint successfully read: 53 reading restraint 40 restraint successfully read: 54 reading restraint 41 restraint successfully read: 55 reading restraint 42 restraint successfully read: 56 reading restraint 43 restraint successfully read: 57 reading restraint 44 restraint successfully read: 58 reading restraint 45 restraint successfully read: 59 reading restraint 46 restraint successfully read: 61 reading restraint 47 restraint successfully read: 62 reading restraint 48 restraint successfully read: 63 reading restraint 49 restraint successfully read: 64 reading restraint 50 restraint successfully read: 65 reading restraint 51 restraint successfully read: 66 reading restraint 52 restraint successfully read: 67 reading restraint 53 restraint successfully read: 68 reading restraint 54 restraint successfully read: 69 reading restraint 55 restraint successfully read: 70 reading restraint 56 restraint successfully read: 71 reading restraint 57 restraint successfully read: 72 reading restraint 58 restraint successfully read: 73 reading restraint 59 restraint successfully read: 74 reading restraint 60 restraint successfully read: 75 reading restraint 61 restraint successfully read: 76 reading restraint 62 restraint successfully read: 77 reading restraint 63 restraint successfully read: 78 reading restraint 64 restraint successfully read: 79 reading restraint 65 restraint successfully read: 80 reading restraint 66 restraint successfully 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successfully read: 104 reading restraint 86 restraint successfully read: 105 reading restraint 87 restraint successfully read: 107 reading restraint 88 restraint successfully read: 108 reading restraint 89 restraint successfully read: 109 reading restraint 90 restraint successfully read: 110 reading restraint 91 restraint successfully read: 112 reading restraint 92 restraint successfully read: 113 reading restraint 93 restraint successfully read: 115 reading restraint 94 restraint successfully read: 116 reading restraint 95 restraint successfully read: 120 reading restraint 96 restraint successfully read: 122 reading restraint 97 restraint successfully read: 124 reading restraint 98 restraint successfully read: 126 reading restraint 99 restraint successfully read: 127 reading restraint 100 restraint successfully read: 129 reading restraint 101 restraint successfully read: 130 reading restraint 102 restraint successfully read: 131 reading restraint 103 restraint successfully read: 132 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restraint 122 restraint successfully read: 158 reading restraint 123 restraint successfully read: 163 reading restraint 124 restraint successfully read: 164 reading restraint 125 restraint successfully read: 165 reading restraint 126 restraint successfully read: 166 reading restraint 127 restraint successfully read: 167 reading restraint 128 restraint successfully read: 169 reading restraint 129 restraint successfully read: 170 reading restraint 130 restraint successfully read: 172 reading restraint 131 restraint successfully read: 173 reading restraint 132 restraint successfully read: 176 reading restraint 133 restraint successfully read: 178 reading restraint 134 restraint successfully read: 179 reading restraint 135 restraint successfully read: 181 reading restraint 136 restraint successfully read: 183 reading restraint 137 restraint successfully read: 184 reading restraint 138 restraint successfully read: 186 reading restraint 139 restraint successfully read: 188 reading restraint 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restraint successfully read: 211 reading restraint 159 restraint successfully read: 212 reading restraint 160 restraint successfully read: 213 reading restraint 161 restraint successfully read: 214 reading restraint 162 restraint successfully read: 217 reading restraint 163 restraint successfully read: 220 reading restraint 164 restraint successfully read: 221 reading restraint 165 restraint successfully read: 224 reading restraint 166 restraint successfully read: 228 reading restraint 167 restraint successfully read: 230 reading restraint 168 restraint successfully read: 234 reading restraint 169 restraint successfully read: 235 reading restraint 170 restraint successfully read: 236 reading restraint 171 restraint successfully read: 237 reading restraint 172 restraint successfully read: 239 reading restraint 173 restraint successfully read: 240 reading restraint 174 restraint successfully read: 242 reading restraint 175 restraint successfully read: 243 reading restraint 176 restraint successfully read: 244 reading restraint 177 restraint successfully read: 245 reading restraint 178 restraint successfully read: 246 reading restraint 179 restraint successfully read: 249 reading restraint 180 restraint successfully read: 250 reading restraint 181 restraint successfully read: 251 reading restraint 182 restraint successfully read: 252 reading restraint 183 restraint successfully read: 254 reading restraint 184 restraint successfully read: 255 reading restraint 185 restraint successfully read: 256 reading restraint 186 restraint successfully read: 257 reading restraint 187 restraint successfully read: 258 reading restraint 188 restraint successfully read: 259 reading restraint 189 restraint successfully read: 260 reading restraint 190 restraint successfully read: 263 reading restraint 191 restraint successfully read: 264 reading restraint 192 restraint successfully read: 265 reading restraint 193 restraint successfully read: 266 reading restraint 194 restraint successfully read: 267 reading restraint 195 restraint successfully read: 268 reading restraint 196 restraint successfully read: 269 reading restraint 197 restraint successfully read: 274 reading restraint 198 restraint successfully read: 275 reading restraint 199 restraint successfully read: 278 reading restraint 200 restraint successfully read: 281 reading restraint 201 restraint successfully read: 282 reading restraint 202 restraint successfully read: 284 reading restraint 203 restraint successfully read: 285 reading restraint 204 restraint successfully read: 286 reading restraint 205 restraint successfully read: 287 reading restraint 206 restraint successfully read: 289 reading restraint 207 restraint successfully read: 290 reading restraint 208 restraint successfully read: 291 reading restraint 209 restraint successfully read: 292 reading restraint 210 restraint successfully read: 294 reading restraint 211 restraint successfully read: 296 reading restraint 212 restraint successfully read: 300 reading restraint 213 restraint successfully read: 301 reading restraint 214 restraint successfully read: 303 reading restraint 215 restraint successfully read: 305 reading restraint 216 restraint successfully read: 308 reading restraint 217 restraint successfully read: 309 reading restraint 218 restraint successfully read: 310 reading restraint 219 restraint successfully read: 311 reading restraint 220 restraint successfully read: 313 reading restraint 221 restraint successfully read: 314 reading restraint 222 restraint successfully read: 315 reading restraint 223 restraint successfully read: 316 reading restraint 224 restraint successfully read: 322 reading restraint 225 restraint successfully read: 325 reading restraint 226 restraint successfully read: 326 reading restraint 227 restraint successfully read: 327 reading restraint 228 restraint successfully read: 328 reading restraint 229 restraint successfully read: 329 reading restraint 230 restraint successfully read: 331 reading restraint 231 restraint successfully read: 332 reading restraint 232 restraint successfully read: 333 reading restraint 233 restraint successfully read: 334 reading restraint 234 restraint successfully read: 337 reading restraint 235 restraint successfully read: 339 reading restraint 236 restraint successfully read: 340 reading restraint 237 restraint successfully read: 342 reading restraint 238 restraint successfully read: 343 reading restraint 239 restraint successfully read: 346 reading restraint 240 restraint successfully read: 347 reading restraint 241 restraint successfully read: 348 reading restraint 242 restraint successfully read: 350 reading restraint 243 restraint successfully read: 353 reading restraint 244 restraint successfully read: 356 reading restraint 245 restraint successfully read: 358 reading restraint 246 restraint successfully read: 359 reading restraint 247 restraint successfully read: 360 reading restraint 248 restraint successfully read: 364 reading restraint 249 restraint successfully read: 365 reading restraint 250 restraint successfully read: 366 reading restraint 251 restraint successfully read: 367 reading restraint 252 restraint successfully read: 370 reading restraint 253 restraint successfully read: 371 reading restraint 254 restraint successfully read: 372 reading restraint 255 restraint successfully read: 373 reading restraint 256 restraint successfully read: 374 reading restraint 257 restraint successfully read: 376 reading restraint 258 restraint successfully read: 377 reading restraint 259 restraint successfully read: 379 reading restraint 260 restraint successfully read: 382 reading restraint 261 restraint successfully read: 385 reading restraint 262 restraint successfully read: 387 reading restraint 263 restraint successfully read: 389 reading restraint 264 restraint successfully read: 390 reading restraint 265 restraint successfully read: 391 reading restraint 266 restraint successfully read: 392 reading restraint 267 restraint successfully read: 394 reading restraint 268 restraint successfully read: 395 reading restraint 269 restraint successfully read: 396 reading restraint 270 restraint successfully read: 397 reading restraint 271 restraint successfully read: 398 reading restraint 272 restraint successfully read: 399 reading restraint 273 restraint successfully read: 402 reading restraint 274 restraint successfully read: 404 reading restraint 275 restraint successfully read: 406 reading restraint 276 restraint successfully read: 407 reading restraint 277 restraint successfully read: 408 reading restraint 278 restraint successfully read: 410 reading restraint 279 restraint successfully read: 411 reading restraint 280 restraint successfully read: 412 reading restraint 281 restraint successfully read: 413 reading restraint 282 restraint successfully read: 414 reading restraint 283 restraint successfully read: 415 reading restraint 284 restraint successfully read: 416 reading restraint 285 restraint successfully read: 417 reading restraint 286 restraint successfully read: 418 reading restraint 287 restraint successfully read: 419 reading restraint 288 restraint successfully read: 420 reading restraint 289 restraint successfully read: 421 reading restraint 290 restraint successfully read: 422 reading restraint 291 restraint successfully read: 424 reading restraint 292 restraint successfully read: 426 reading restraint 293 restraint successfully read: 427 reading restraint 294 restraint successfully read: 428 reading restraint 295 restraint successfully read: 429 reading restraint 296 restraint successfully read: 430 reading restraint 297 restraint successfully read: 432 reading restraint 298 restraint successfully read: 433 reading restraint 299 restraint successfully read: 434 reading restraint 300 restraint successfully read: 435 reading restraint 301 restraint successfully read: 437 reading restraint 302 restraint successfully read: 439 reading restraint 303 restraint successfully read: 440 reading restraint 304 restraint successfully read: 441 reading restraint 305 restraint successfully read: 442 reading restraint 306 restraint successfully read: 445 reading restraint 307 restraint successfully read: 446 reading restraint 308 restraint successfully read: 447 reading restraint 309 restraint successfully read: 448 reading restraint 310 restraint successfully read: 449 reading restraint 311 restraint successfully read: 450 reading restraint 312 restraint successfully read: 451 reading restraint 313 restraint successfully read: 452 reading restraint 314 restraint successfully read: 453 reading restraint 315 restraint successfully read: 454 reading restraint 316 restraint successfully read: 456 reading restraint 317 restraint successfully read: 457 reading restraint 318 restraint successfully read: 461 reading restraint 319 restraint successfully read: 462 reading restraint 320 restraint successfully read: 463 reading restraint 321 restraint successfully read: 464 reading restraint 322 restraint successfully read: 465 reading restraint 323 restraint successfully read: 467 reading restraint 324 restraint successfully read: 468 reading restraint 325 restraint successfully read: 470 reading restraint 326 restraint successfully read: 471 reading restraint 327 restraint successfully read: 472 reading restraint 328 restraint successfully read: 473 reading restraint 329 restraint successfully read: 474 reading restraint 330 restraint successfully read: 477 reading restraint 331 restraint successfully read: 478 reading restraint 332 restraint successfully read: 479 reading restraint 333 restraint successfully read: 480 reading restraint 334 restraint successfully read: 483 reading restraint 335 restraint successfully read: 484 reading restraint 336 restraint successfully read: 487 reading restraint 337 restraint successfully read: 488 reading restraint 338 restraint successfully read: 489 reading restraint 339 restraint successfully read: 490 reading restraint 340 restraint successfully read: 491 reading restraint 341 restraint successfully read: 492 reading restraint 342 restraint successfully read: 494 reading restraint 343 restraint successfully read: 496 reading restraint 344 restraint successfully read: 497 reading restraint 345 restraint successfully read: 498 reading restraint 346 restraint successfully read: 499 reading restraint 347 restraint successfully read: 500 reading restraint 348 restraint successfully read: 501 reading restraint 349 restraint successfully read: 504 reading restraint 350 restraint successfully read: 505 reading restraint 351 restraint successfully read: 507 reading restraint 352 restraint successfully read: 512 reading restraint 353 restraint successfully read: 513 reading restraint 354 restraint successfully read: 517 reading restraint 355 restraint successfully read: 518 reading restraint 356 restraint successfully read: 519 reading restraint 357 restraint successfully read: 520 reading restraint 358 restraint successfully read: 521 reading restraint 359 restraint successfully read: 522 reading restraint 360 restraint successfully read: 526 reading restraint 361 restraint successfully read: 527 reading restraint 362 restraint successfully read: 528 reading restraint 363 restraint successfully read: 529 reading restraint 364 restraint successfully read: 530 reading restraint 365 restraint successfully read: 531 reading restraint 366 restraint successfully read: 532 reading restraint 367 restraint successfully read: 534 reading restraint 368 restraint successfully read: 535 reading restraint 369 restraint successfully read: 536 reading restraint 370 restraint successfully read: 539 reading restraint 371 restraint successfully read: 541 reading restraint 372 restraint successfully read: 543 reading restraint 373 restraint successfully read: 544 reading restraint 374 restraint successfully read: 545 reading restraint 375 restraint successfully read: 546 reading restraint 376 restraint successfully read: 547 reading restraint 377 restraint successfully read: 550 reading restraint 378 restraint successfully read: 551 reading restraint 379 restraint successfully read: 552 reading restraint 380 restraint successfully read: 556 reading restraint 381 restraint successfully read: 560 reading restraint 382 restraint successfully read: 564 reading restraint 383 restraint successfully read: 565 reading restraint 384 restraint successfully read: 567 reading restraint 385 restraint successfully read: 568 reading restraint 386 restraint successfully read: 571 reading restraint 387 restraint successfully read: 572 reading restraint 388 restraint successfully read: 578 reading restraint 389 restraint successfully read: 579 reading restraint 390 restraint successfully read: 580 reading restraint 391 restraint successfully read: 581 reading restraint 392 restraint successfully read: 584 reading restraint 393 restraint successfully read: 585 reading restraint 394 restraint successfully read: 587 reading restraint 395 restraint successfully read: 590 reading restraint 396 restraint successfully read: 592 reading restraint 397 restraint successfully read: 593 reading restraint 398 restraint successfully read: 594 reading restraint 399 restraint successfully read: 595 reading restraint 400 restraint successfully read: 596 reading restraint 401 restraint successfully read: 597 reading restraint 402 restraint successfully read: 601 reading restraint 403 restraint successfully read: 602 reading restraint 404 restraint successfully read: 603 reading restraint 405 restraint successfully read: 605 reading restraint 406 restraint successfully read: 608 reading restraint 407 restraint successfully read: 609 reading restraint 408 restraint successfully read: 610 reading restraint 409 restraint successfully read: 611 reading restraint 410 restraint successfully read: 613 reading restraint 411 restraint successfully read: 616 reading restraint 412 restraint successfully read: 618 reading restraint 413 restraint successfully read: 619 reading restraint 414 restraint successfully read: 621 reading restraint 415 restraint successfully read: 622 reading restraint 416 restraint successfully read: 623 reading restraint 417 restraint successfully read: 624 reading restraint 418 restraint successfully read: 625 reading restraint 419 restraint successfully read: 626 reading restraint 420 restraint successfully read: 627 reading restraint 421 restraint successfully read: 628 reading restraint 422 restraint successfully read: 630 reading restraint 423 restraint successfully read: 633 reading restraint 424 restraint successfully read: 634 reading restraint 425 restraint successfully read: 635 reading restraint 426 restraint successfully read: 638 reading restraint 427 restraint successfully read: 639 reading restraint 428 restraint successfully read: 640 reading restraint 429 restraint successfully read: 642 reading restraint 430 restraint successfully read: 643 reading restraint 431 restraint successfully read: 644 reading restraint 432 restraint successfully read: 645 reading restraint 433 restraint successfully read: 648 reading restraint 434 restraint successfully read: 649 reading restraint 435 restraint successfully read: 653 reading restraint 436 restraint successfully read: 654 reading restraint 437 restraint successfully read: 657 reading restraint 438 restraint successfully read: 658 reading restraint 439 restraint successfully read: 660 reading restraint 440 restraint successfully read: 661 reading restraint 441 restraint successfully read: 662 reading restraint 442 restraint successfully read: 665 reading restraint 443 restraint successfully read: 666 reading restraint 444 restraint successfully read: 669 reading restraint 445 restraint successfully read: 670 reading restraint 446 restraint successfully read: 671 reading restraint 447 restraint successfully read: 672 reading restraint 448 restraint successfully read: 673 reading restraint 449 restraint successfully read: 676 reading restraint 450 restraint successfully read: 678 reading restraint 451 restraint successfully read: 680 reading restraint 452 restraint successfully read: 681 reading restraint 453 restraint successfully read: 683 reading restraint 454 restraint successfully read: 684 reading restraint 455 restraint successfully read: 687 reading restraint 456 restraint successfully read: 688 reading restraint 457 restraint successfully read: 689 reading restraint 458 restraint successfully read: 690 reading restraint 459 restraint successfully read: 691 reading restraint 460 restraint successfully read: 694 reading restraint 461 restraint successfully read: 695 reading restraint 462 restraint successfully read: 696 reading restraint 463 restraint successfully read: 699 reading restraint 464 restraint successfully read: 703 reading restraint 465 restraint successfully read: 705 reading restraint 466 restraint successfully read: 706 reading restraint 467 restraint successfully read: 708 reading restraint 468 restraint successfully read: 710 reading restraint 469 restraint successfully read: 712 reading restraint 470 restraint successfully read: 713 reading restraint 471 restraint successfully read: 717 reading restraint 472 restraint successfully read: 722 reading restraint 473 restraint successfully read: 723 reading restraint 474 restraint successfully read: 724 reading restraint 475 restraint successfully read: 725 reading restraint 476 restraint successfully read: 726 reading restraint 477 restraint successfully read: 733 reading restraint 478 restraint successfully read: 735 reading restraint 479 restraint successfully read: 738 reading restraint 480 restraint successfully read: 2690 reading restraint 481 restraint successfully read: 2760 reading restraint 482 restraint successfully read: 2770 reading restraint 483 restraint successfully read: 3870 reading restraint 484 restraint successfully read: 4020 reading restraint 485 restraint successfully read: 4120 reading restraint 486 restraint successfully read: 4160 reading restraint 487 restraint successfully read: 5100 reading restraint 488 restraint successfully read: 5170 reading restraint 489 restraint successfully read: 5290 reading restraint 490 restraint successfully read: 5390 reading restraint 491 restraint successfully read: 5400 reading restraint 492 restraint successfully read: 5410 reading restraint 493 restraint successfully read: 5720 reading restraint 494 restraint successfully read: 6080 NOE> end loop read NOE> while ($ispectrum < $Spectra.nspectra) loop read NEXTCD: condition evaluated as true NOE> evaluate ($ispectrum = $ispectrum + 1) EVALUATE: symbol $ISPECTRUM set to 2.00000 (real) NOE> evaluate ($file = "NEWIT:" + $Spectra.namelist_$ispectrum + ".tbl") EVALUATE: symbol $FILE set to "NEWIT:15n.tbl" (string) NOE> class $Spectra.namelist_$ispectrum NOE> set echo off message off end reading restraint 495 restraint successfully read: 1 reading restraint 496 restraint successfully read: 2 reading restraint 497 restraint successfully read: 3 reading restraint 498 restraint successfully read: 4 reading restraint 499 restraint successfully read: 6 reading restraint 500 restraint successfully read: 7 reading restraint 501 restraint successfully read: 8 reading restraint 502 restraint successfully read: 9 reading restraint 503 restraint successfully read: 12 reading restraint 504 restraint successfully read: 13 reading restraint 505 restraint successfully read: 14 reading restraint 506 restraint successfully read: 16 reading restraint 507 restraint successfully read: 17 reading restraint 508 restraint successfully read: 19 reading restraint 509 restraint successfully read: 20 reading restraint 510 restraint successfully read: 23 reading restraint 511 restraint successfully read: 24 reading restraint 512 restraint successfully read: 25 reading restraint 513 restraint successfully read: 26 reading restraint 514 restraint successfully read: 27 reading restraint 515 restraint successfully read: 28 reading restraint 516 restraint successfully read: 29 reading restraint 517 restraint successfully read: 30 reading restraint 518 restraint successfully read: 32 reading restraint 519 restraint successfully read: 33 reading restraint 520 restraint successfully read: 34 reading restraint 521 restraint successfully read: 35 reading restraint 522 restraint successfully read: 37 reading restraint 523 restraint successfully read: 38 reading restraint 524 restraint successfully read: 41 reading restraint 525 restraint successfully read: 42 reading restraint 526 restraint successfully read: 43 reading restraint 527 restraint successfully read: 44 reading restraint 528 restraint successfully read: 45 reading restraint 529 restraint successfully read: 47 reading restraint 530 restraint successfully read: 48 reading restraint 531 restraint successfully read: 49 reading restraint 532 restraint successfully read: 50 reading restraint 533 restraint successfully read: 51 reading restraint 534 restraint successfully read: 52 reading restraint 535 restraint successfully read: 53 reading restraint 536 restraint successfully read: 54 reading restraint 537 restraint successfully read: 55 reading restraint 538 restraint successfully read: 58 reading restraint 539 restraint successfully read: 59 reading restraint 540 restraint successfully read: 60 reading restraint 541 restraint successfully read: 61 reading restraint 542 restraint successfully read: 62 reading restraint 543 restraint successfully read: 63 reading restraint 544 restraint successfully read: 64 reading restraint 545 restraint successfully read: 65 reading restraint 546 restraint successfully read: 67 reading restraint 547 restraint successfully read: 68 reading restraint 548 restraint successfully read: 69 reading restraint 549 restraint successfully read: 70 reading restraint 550 restraint successfully read: 71 reading restraint 551 restraint successfully read: 72 reading restraint 552 restraint successfully read: 74 reading restraint 553 restraint successfully read: 75 reading restraint 554 restraint successfully read: 76 reading restraint 555 restraint successfully read: 78 reading restraint 556 restraint successfully read: 79 reading restraint 557 restraint successfully read: 81 reading restraint 558 restraint successfully read: 82 reading restraint 559 restraint successfully read: 83 reading restraint 560 restraint successfully read: 84 reading restraint 561 restraint successfully read: 85 reading restraint 562 restraint successfully read: 86 reading restraint 563 restraint successfully read: 88 reading restraint 564 restraint successfully read: 89 reading restraint 565 restraint successfully read: 90 reading restraint 566 restraint successfully read: 92 reading restraint 567 restraint successfully read: 93 reading restraint 568 restraint successfully read: 94 reading restraint 569 restraint successfully read: 96 reading restraint 570 restraint successfully read: 97 reading restraint 571 restraint successfully read: 98 reading restraint 572 restraint successfully read: 99 reading restraint 573 restraint successfully read: 100 reading restraint 574 restraint successfully read: 101 reading restraint 575 restraint successfully read: 103 reading restraint 576 restraint successfully read: 104 reading restraint 577 restraint successfully read: 105 reading restraint 578 restraint successfully read: 106 reading restraint 579 restraint successfully read: 107 reading restraint 580 restraint successfully read: 108 reading restraint 581 restraint successfully read: 109 reading restraint 582 restraint successfully read: 110 reading restraint 583 restraint successfully read: 111 reading restraint 584 restraint successfully read: 112 reading restraint 585 restraint successfully read: 113 reading restraint 586 restraint successfully read: 115 reading restraint 587 restraint successfully read: 117 reading restraint 588 restraint successfully read: 118 reading restraint 589 restraint successfully read: 119 reading restraint 590 restraint successfully read: 120 reading restraint 591 restraint successfully read: 121 reading restraint 592 restraint successfully read: 122 reading restraint 593 restraint successfully read: 125 reading restraint 594 restraint successfully read: 126 reading restraint 595 restraint successfully read: 127 reading restraint 596 restraint successfully read: 128 reading restraint 597 restraint successfully read: 129 reading restraint 598 restraint successfully read: 130 reading restraint 599 restraint successfully read: 131 reading restraint 600 restraint successfully read: 132 reading restraint 601 restraint successfully read: 134 reading restraint 602 restraint successfully read: 135 reading restraint 603 restraint successfully read: 136 reading restraint 604 restraint successfully read: 137 reading restraint 605 restraint successfully read: 138 reading restraint 606 restraint successfully read: 139 reading restraint 607 restraint successfully read: 140 reading restraint 608 restraint successfully read: 142 reading restraint 609 restraint successfully read: 145 reading restraint 610 restraint successfully read: 146 reading restraint 611 restraint successfully read: 147 reading restraint 612 restraint successfully read: 148 reading restraint 613 restraint successfully read: 149 reading restraint 614 restraint successfully read: 150 reading restraint 615 restraint successfully read: 152 reading restraint 616 restraint successfully read: 153 reading restraint 617 restraint successfully read: 154 reading restraint 618 restraint successfully read: 155 reading restraint 619 restraint successfully read: 158 reading restraint 620 restraint successfully read: 159 reading restraint 621 restraint successfully read: 160 reading restraint 622 restraint successfully read: 161 reading restraint 623 restraint successfully read: 163 reading restraint 624 restraint successfully read: 164 reading restraint 625 restraint successfully read: 167 reading restraint 626 restraint successfully read: 170 reading restraint 627 restraint successfully read: 171 reading restraint 628 restraint successfully read: 172 reading restraint 629 restraint successfully read: 173 reading restraint 630 restraint successfully read: 176 reading restraint 631 restraint successfully read: 177 reading restraint 632 restraint successfully read: 178 reading restraint 633 restraint successfully read: 179 reading restraint 634 restraint successfully read: 180 reading restraint 635 restraint successfully read: 182 reading restraint 636 restraint successfully read: 183 reading restraint 637 restraint successfully read: 184 reading restraint 638 restraint successfully read: 185 reading restraint 639 restraint successfully read: 186 reading restraint 640 restraint successfully read: 187 reading restraint 641 restraint successfully read: 188 reading restraint 642 restraint successfully read: 189 reading restraint 643 restraint successfully read: 190 reading restraint 644 restraint successfully read: 191 reading restraint 645 restraint successfully read: 192 reading restraint 646 restraint successfully read: 193 reading restraint 647 restraint successfully read: 194 reading restraint 648 restraint successfully read: 196 reading restraint 649 restraint successfully read: 197 reading restraint 650 restraint successfully read: 198 reading restraint 651 restraint successfully read: 202 reading restraint 652 restraint successfully read: 203 reading restraint 653 restraint successfully read: 204 reading restraint 654 restraint successfully read: 208 reading restraint 655 restraint successfully read: 209 reading restraint 656 restraint successfully read: 210 reading restraint 657 restraint successfully read: 213 reading restraint 658 restraint successfully read: 214 reading restraint 659 restraint successfully read: 215 reading restraint 660 restraint successfully read: 216 reading restraint 661 restraint successfully read: 217 reading restraint 662 restraint successfully read: 218 reading restraint 663 restraint successfully read: 219 reading restraint 664 restraint successfully read: 220 reading restraint 665 restraint successfully read: 221 reading restraint 666 restraint successfully read: 222 reading restraint 667 restraint successfully read: 223 reading restraint 668 restraint successfully read: 225 reading restraint 669 restraint successfully read: 230 reading restraint 670 restraint successfully read: 231 reading restraint 671 restraint successfully read: 232 reading restraint 672 restraint successfully read: 233 reading restraint 673 restraint successfully read: 234 reading restraint 674 restraint successfully read: 235 reading restraint 675 restraint successfully read: 236 reading restraint 676 restraint successfully read: 237 reading restraint 677 restraint successfully read: 239 reading restraint 678 restraint successfully read: 240 reading restraint 679 restraint successfully read: 241 reading restraint 680 restraint successfully read: 242 reading restraint 681 restraint successfully read: 243 reading restraint 682 restraint successfully read: 244 reading restraint 683 restraint successfully read: 245 reading restraint 684 restraint successfully read: 246 reading restraint 685 restraint successfully read: 247 reading restraint 686 restraint successfully read: 248 reading restraint 687 restraint successfully read: 249 reading restraint 688 restraint successfully read: 250 reading restraint 689 restraint successfully read: 251 reading restraint 690 restraint successfully read: 252 reading restraint 691 restraint successfully read: 253 reading restraint 692 restraint successfully read: 254 reading restraint 693 restraint successfully read: 255 reading restraint 694 restraint successfully read: 256 reading restraint 695 restraint successfully read: 257 reading restraint 696 restraint successfully read: 258 reading restraint 697 restraint successfully read: 259 reading restraint 698 restraint successfully read: 260 reading restraint 699 restraint successfully read: 262 reading restraint 700 restraint successfully read: 263 reading restraint 701 restraint successfully read: 264 reading restraint 702 restraint successfully read: 266 reading restraint 703 restraint successfully read: 267 reading restraint 704 restraint successfully read: 268 reading restraint 705 restraint successfully read: 270 reading restraint 706 restraint successfully read: 271 reading restraint 707 restraint successfully read: 272 reading restraint 708 restraint successfully read: 275 reading restraint 709 restraint successfully read: 276 reading restraint 710 restraint successfully read: 277 reading restraint 711 restraint successfully read: 278 reading restraint 712 restraint successfully read: 279 reading restraint 713 restraint successfully read: 280 reading restraint 714 restraint successfully read: 282 reading restraint 715 restraint successfully read: 283 reading restraint 716 restraint successfully read: 284 reading restraint 717 restraint successfully read: 286 reading restraint 718 restraint successfully read: 287 reading restraint 719 restraint successfully read: 288 reading restraint 720 restraint successfully read: 289 reading restraint 721 restraint successfully read: 291 reading restraint 722 restraint successfully read: 292 reading restraint 723 restraint successfully read: 293 reading restraint 724 restraint successfully read: 295 reading restraint 725 restraint successfully read: 296 reading restraint 726 restraint successfully read: 297 reading restraint 727 restraint successfully read: 298 reading restraint 728 restraint successfully read: 299 reading restraint 729 restraint successfully read: 300 reading restraint 730 restraint successfully read: 301 reading restraint 731 restraint successfully read: 302 reading restraint 732 restraint successfully read: 303 reading restraint 733 restraint successfully read: 304 reading restraint 734 restraint successfully read: 305 reading restraint 735 restraint successfully read: 306 reading restraint 736 restraint successfully read: 307 reading restraint 737 restraint successfully read: 308 reading restraint 738 restraint successfully read: 309 reading restraint 739 restraint successfully read: 310 reading restraint 740 restraint successfully read: 314 reading restraint 741 restraint successfully read: 315 reading restraint 742 restraint successfully read: 318 reading restraint 743 restraint successfully read: 319 reading restraint 744 restraint successfully read: 320 reading restraint 745 restraint successfully read: 322 reading restraint 746 restraint successfully read: 324 reading restraint 747 restraint successfully read: 327 reading restraint 748 restraint successfully read: 328 reading restraint 749 restraint successfully read: 329 reading restraint 750 restraint successfully read: 330 reading restraint 751 restraint successfully read: 331 reading restraint 752 restraint successfully read: 333 reading restraint 753 restraint successfully read: 334 reading restraint 754 restraint successfully read: 335 reading restraint 755 restraint successfully read: 336 reading restraint 756 restraint successfully read: 337 reading restraint 757 restraint successfully read: 338 reading restraint 758 restraint successfully read: 339 reading restraint 759 restraint successfully read: 342 reading restraint 760 restraint successfully read: 343 reading restraint 761 restraint successfully read: 346 reading restraint 762 restraint successfully read: 347 reading restraint 763 restraint successfully read: 348 reading restraint 764 restraint successfully read: 349 reading restraint 765 restraint successfully read: 350 reading restraint 766 restraint successfully read: 351 reading restraint 767 restraint successfully read: 352 reading restraint 768 restraint successfully read: 353 reading restraint 769 restraint successfully read: 355 reading restraint 770 restraint successfully read: 356 reading restraint 771 restraint successfully read: 357 reading restraint 772 restraint successfully read: 359 reading restraint 773 restraint successfully read: 360 reading restraint 774 restraint successfully read: 362 reading restraint 775 restraint successfully read: 364 reading restraint 776 restraint successfully read: 365 reading restraint 777 restraint successfully read: 367 reading restraint 778 restraint successfully read: 368 reading restraint 779 restraint successfully read: 3100 reading restraint 780 restraint successfully read: 2620 reading restraint 781 restraint successfully read: 2830 reading restraint 782 restraint successfully read: 2840 NOE> end loop read NOE> while ($ispectrum < $Spectra.nspectra) loop read NEXTCD: condition evaluated as true NOE> evaluate ($ispectrum = $ispectrum + 1) EVALUATE: symbol $ISPECTRUM set to 3.00000 (real) NOE> evaluate ($file = "NEWIT:" + $Spectra.namelist_$ispectrum + ".tbl") EVALUATE: symbol $FILE set to "NEWIT:aro.tbl" (string) NOE> class $Spectra.namelist_$ispectrum NOE> set echo off message off end reading restraint 783 restraint successfully read: 1 reading restraint 784 restraint successfully read: 2 reading restraint 785 restraint successfully read: 4 reading restraint 786 restraint successfully read: 11 reading restraint 787 restraint successfully read: 12 reading restraint 788 restraint successfully read: 13 reading restraint 789 restraint successfully read: 15 reading restraint 790 restraint successfully read: 19 reading restraint 791 restraint successfully read: 21 reading restraint 792 restraint successfully read: 23 reading restraint 793 restraint successfully read: 24 reading restraint 794 restraint successfully read: 25 reading restraint 795 restraint successfully read: 26 reading restraint 796 restraint successfully read: 28 reading restraint 797 restraint successfully read: 29 reading restraint 798 restraint successfully read: 30 reading restraint 799 restraint successfully read: 31 reading restraint 800 restraint successfully read: 32 reading restraint 801 restraint successfully read: 33 reading restraint 802 restraint successfully read: 34 reading restraint 803 restraint successfully read: 35 reading restraint 804 restraint successfully read: 36 reading restraint 805 restraint successfully read: 37 reading restraint 806 restraint successfully read: 38 reading restraint 807 restraint successfully read: 41 reading restraint 808 restraint successfully read: 43 reading restraint 809 restraint successfully read: 44 reading restraint 810 restraint successfully read: 45 reading restraint 811 restraint successfully read: 46 reading restraint 812 restraint successfully read: 49 reading restraint 813 restraint successfully read: 52 reading restraint 814 restraint successfully read: 53 reading restraint 815 restraint successfully read: 56 reading restraint 816 restraint successfully read: 57 reading restraint 817 restraint successfully read: 58 reading restraint 818 restraint successfully read: 59 reading restraint 819 restraint successfully read: 60 reading restraint 820 restraint successfully read: 61 reading restraint 821 restraint successfully read: 62 reading restraint 822 restraint successfully read: 63 reading restraint 823 restraint successfully read: 64 reading restraint 824 restraint successfully read: 65 reading restraint 825 restraint successfully read: 66 reading restraint 826 restraint successfully read: 67 reading restraint 827 restraint successfully read: 68 reading restraint 828 restraint successfully read: 70 reading restraint 829 restraint successfully read: 71 reading restraint 830 restraint successfully read: 72 reading restraint 831 restraint successfully read: 73 reading restraint 832 restraint successfully read: 75 reading restraint 833 restraint successfully read: 76 reading restraint 834 restraint successfully read: 77 reading restraint 835 restraint successfully read: 79 reading restraint 836 restraint successfully read: 82 reading restraint 837 restraint successfully read: 84 reading restraint 838 restraint successfully read: 85 reading restraint 839 restraint successfully read: 86 reading restraint 840 restraint successfully read: 110 reading restraint 841 restraint successfully read: 970 NOE> end loop read NOE> while ($ispectrum < $Spectra.nspectra) loop read NEXTCD: condition evaluated as false NOE> evaluate ($ispectrum = $ispectrum + 1) NOE> evaluate ($file = "NEWIT:" + $Spectra.namelist_$ispectrum + ".tbl") NOE> class $Spectra.namelist_$ispectrum NOE> set echo off message off end NOE> @@$file NOE> set echo on message on end NOE> end loop read NOE> NOE> set echo on message on end NOE> NOE> averaging DIST sum NOE> potential DIST soft NOE> scale DIST 1.0 NOE> sqconstant DIST 1.0 NOE> sqexponent DIST 2 NOE> soexponent DIST 1 NOE> rswitch DIST 1.0 NOE> sqoffset DIST 0.0 NOE> asymptote DIST 2.0 NOE> NOE> msoexponent DIST 1 NOE> masymptote DIST 2.0 NOE> mrswitch DIST 1.0 NOE>end CNSsolve> CNSsolve>! define methyle groups and other equivalent groups - store in store9 CNSsolve>! since store2 is used by calibrate.cns CNSsolve>! we cannot do this before the data are read because the .tbl uses CNSsolve>! store1 and store2 CNSsolve>@RUN:protocols/define_methyls_all.cns ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/protocols/define_methyls_all.cns opened. CNSsolve>!$Revision: 1.2 $ CNSsolve>!$Date: 2016/02/16 21:17:07 $ CNSsolve>!$RCSfile: rcsb104566.mr,v $ CNSsolve> CNSsolve>! define_methyls_all.cns CNSsolve>! script to define methyle and other equivalent groups CNSsolve>! called by calib.inp, merge.inp, refine.inp CNSsolve>! by default, all methyle groups and all aromatics are CNSsolve>! defined CNSsolve>! methyl.tbl is written by define_methyls_ini.cns CNSsolve>! ************************************ CNSsolve>! * Authors and copyright: * CNSsolve>! * Michael Nilges, Jens Linge, EMBL * CNSsolve>! * No warranty implied or expressed * CNSsolve>! * All rights reserved * CNSsolve>! ************************************ CNSsolve> CNSsolve>! first, define methyl groups into store1 CNSsolve>@@RUN:begin/methyls.tbl ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/begin/methyls.tbl opened. CNSsolve>do (store1 = 0) (all) SELRPN: 811 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 5) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 59) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 63) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 174) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 335) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 339) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 416) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 430) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 444) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 458) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 515) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 543) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 560) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 595) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 601) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 629) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 633) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 678) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 770) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 785) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 789) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 800) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 804) SELRPN: 1 atoms have been selected out of 811 CNSsolve> CNSsolve>aria ARIA arrays initialized ARIA> analyse_restraints ANALyse_restraints> equivalent EQUIvalent> initialize EQUIvalent> for $loopid in id (store1) loop meth SELRPN: 23 atoms have been selected out of 811 FOR ID LOOP: symbol LOOPID set to 5.00000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 59.0000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 63.0000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 174.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 335.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 339.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 416.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 430.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 444.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 458.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 515.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 543.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 560.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 595.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 601.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 629.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 633.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 678.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 770.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 785.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 789.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 800.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth FOR ID LOOP: symbol LOOPID set to 804.000 (real) EQUIvalent> select (bondedt(id $loopid) and name h*) SELRPN: 3 atoms have been selected out of 811 EQUIvalent> end loop meth EQUIvalent> for $loopid in id (store1) loop meth EQUIvalent> select (bondedt(id $loopid) and name h*) EQUIvalent> end loop meth EQUIvalent> for $loopid in id ((resn phe or resn tyr) and name cd1) loop arom SELRPN: 3 atoms have been selected out of 811 FOR ID LOOP: symbol LOOPID set to 295.000 (real) EQUIvalent> select (byres(id $loopid) and (name hd#)) ! and not ( resid 26) SELRPN: 2 atoms have been selected out of 811 EQUIvalent> select (byres(id $loopid) and (name he#)) SELRPN: 2 atoms have been selected out of 811 EQUIvalent> end loop arom EQUIvalent> for $loopid in id ((resn phe or resn tyr) and name cd1) loop arom FOR ID LOOP: symbol LOOPID set to 316.000 (real) EQUIvalent> select (byres(id $loopid) and (name hd#)) ! and not ( resid 26) SELRPN: 2 atoms have been selected out of 811 EQUIvalent> select (byres(id $loopid) and (name he#)) SELRPN: 2 atoms have been selected out of 811 EQUIvalent> end loop arom EQUIvalent> for $loopid in id ((resn phe or resn tyr) and name cd1) loop arom FOR ID LOOP: symbol LOOPID set to 741.000 (real) EQUIvalent> select (byres(id $loopid) and (name hd#)) ! and not ( resid 26) SELRPN: 2 atoms have been selected out of 811 EQUIvalent> select (byres(id $loopid) and (name he#)) SELRPN: 2 atoms have been selected out of 811 EQUIvalent> end loop arom EQUIvalent> for $loopid in id ((resn phe or resn tyr) and name cd1) loop arom EQUIvalent> select (byres(id $loopid) and (name hd#)) ! and not ( resid 26) EQUIvalent> select (byres(id $loopid) and (name he#)) EQUIvalent> end loop arom EQUIvalent> end CNTGRP: NHG2, NHY2 337 389 ALLDSP: making space for 860 distances ALLDSP: maximum number of selections 2 ARIASS: initializing distance list ARIASS: setting up population array ANALyse_restraints> end ARIA>end CNSsolve> CNSsolve>@RUN:begin/setup_swap_list.tbl ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/begin/setup_swap_list.tbl opened. CNSsolve>do (q = 0) (all) SELRPN: 811 atoms have been selected out of 811 CNSsolve>do (store1 = 0) (all) SELRPN: 811 atoms have been selected out of 811 CNSsolve> do (store1 = 2) (resn leu and name cd1) SELRPN: 3 atoms have been selected out of 811 CNSsolve> do (store1 = 2) (resn val and name cg1) SELRPN: 2 atoms have been selected out of 811 CNSsolve> do (store1 = 3) (resn arg and name nh1) SELRPN: 2 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 2) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 16) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 27) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 38) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 47) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 56) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 74) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 77) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 80) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 88) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 91) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 94) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 101) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 110) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 134) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 137) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 149) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 152) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 164) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 167) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 170) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 173) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 186) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 189) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 203) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 215) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 227) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 230) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 233) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 249) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 258) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 261) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 264) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 282) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 293) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 314) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 351) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 363) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 381) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 395) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 406) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 409) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 412) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 415) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 470) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 494) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 505) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 508) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 511) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 514) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 526) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 529) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 532) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 555) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 558) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 572) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 575) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 586) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 611) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 614) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 617) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 626) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 658) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 661) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 664) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 673) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 676) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 703) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 706) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 709) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 717) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 720) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 723) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 730) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 739) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 760) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 763) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 766) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 769) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 782) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 194) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 386) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 239) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 242) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 270) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store1 = 1) (id 273) SELRPN: 1 atoms have been selected out of 811 CNSsolve>do (store9 = store1) (all) SELRPN: 811 atoms have been selected out of 811 CNSsolve> CNSsolve>! accumulate the structures CNSsolve> CNSsolve>@PREVIT:file.cns(filenames=$filenames) ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/file.cns opened. CNSsolve>module(filenames;) &_2_FILENAMES set to $_1_FILENAMES CNSsolve>set message off echo off end CNSsolve>evaluate (&filenames.bestfile_1="PREVIT:wwsp2_15_4.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_1 set to "PREVIT:wwsp2_15_4.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_2="PREVIT:wwsp2_15_59.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_2 set to "PREVIT:wwsp2_15_59.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_3="PREVIT:wwsp2_15_20.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_3 set to "PREVIT:wwsp2_15_20.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_4="PREVIT:wwsp2_15_1.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_4 set to "PREVIT:wwsp2_15_1.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_5="PREVIT:wwsp2_15_2.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_5 set to "PREVIT:wwsp2_15_2.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_6="PREVIT:wwsp2_15_65.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_6 set to "PREVIT:wwsp2_15_65.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_7="PREVIT:wwsp2_15_94.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_7 set to "PREVIT:wwsp2_15_94.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_8="PREVIT:wwsp2_15_3.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_8 set to "PREVIT:wwsp2_15_3.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_9="PREVIT:wwsp2_15_11.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_9 set to "PREVIT:wwsp2_15_11.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_10="PREVIT:wwsp2_15_6.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_10 set to "PREVIT:wwsp2_15_6.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_11="PREVIT:wwsp2_15_92.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_11 set to "PREVIT:wwsp2_15_92.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_12="PREVIT:wwsp2_15_112.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_12 set to "PREVIT:wwsp2_15_112.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_13="PREVIT:wwsp2_15_5.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_13 set to "PREVIT:wwsp2_15_5.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_14="PREVIT:wwsp2_15_101.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_14 set to "PREVIT:wwsp2_15_101.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_15="PREVIT:wwsp2_15_98.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_15 set to "PREVIT:wwsp2_15_98.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_16="PREVIT:wwsp2_15_122.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_16 set to "PREVIT:wwsp2_15_122.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_17="PREVIT:wwsp2_15_138.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_17 set to "PREVIT:wwsp2_15_138.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_18="PREVIT:wwsp2_15_58.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_18 set to "PREVIT:wwsp2_15_58.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_19="PREVIT:wwsp2_15_29.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_19 set to "PREVIT:wwsp2_15_29.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_20="PREVIT:wwsp2_15_148.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_20 set to "PREVIT:wwsp2_15_148.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_21="PREVIT:wwsp2_15_84.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_21 set to "PREVIT:wwsp2_15_84.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_22="PREVIT:wwsp2_15_57.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_22 set to "PREVIT:wwsp2_15_57.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_23="PREVIT:wwsp2_15_97.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_23 set to "PREVIT:wwsp2_15_97.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_24="PREVIT:wwsp2_15_53.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_24 set to "PREVIT:wwsp2_15_53.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_25="PREVIT:wwsp2_15_127.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_25 set to "PREVIT:wwsp2_15_127.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_26="PREVIT:wwsp2_15_33.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_26 set to "PREVIT:wwsp2_15_33.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_27="PREVIT:wwsp2_15_88.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_27 set to "PREVIT:wwsp2_15_88.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_28="PREVIT:wwsp2_15_142.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_28 set to "PREVIT:wwsp2_15_142.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_29="PREVIT:wwsp2_15_110.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_29 set to "PREVIT:wwsp2_15_110.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_30="PREVIT:wwsp2_15_74.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_30 set to "PREVIT:wwsp2_15_74.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_31="PREVIT:wwsp2_15_41.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_31 set to "PREVIT:wwsp2_15_41.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_32="PREVIT:wwsp2_15_42.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_32 set to "PREVIT:wwsp2_15_42.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_33="PREVIT:wwsp2_15_16.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_33 set to "PREVIT:wwsp2_15_16.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_34="PREVIT:wwsp2_15_116.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_34 set to "PREVIT:wwsp2_15_116.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_35="PREVIT:wwsp2_15_12.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_35 set to "PREVIT:wwsp2_15_12.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_36="PREVIT:wwsp2_15_69.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_36 set to "PREVIT:wwsp2_15_69.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_37="PREVIT:wwsp2_15_47.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_37 set to "PREVIT:wwsp2_15_47.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_38="PREVIT:wwsp2_15_137.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_38 set to "PREVIT:wwsp2_15_137.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_39="PREVIT:wwsp2_15_7.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_39 set to "PREVIT:wwsp2_15_7.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_40="PREVIT:wwsp2_15_121.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_40 set to "PREVIT:wwsp2_15_121.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_41="PREVIT:wwsp2_15_109.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_41 set to "PREVIT:wwsp2_15_109.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_42="PREVIT:wwsp2_15_8.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_42 set to "PREVIT:wwsp2_15_8.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_43="PREVIT:wwsp2_15_25.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_43 set to "PREVIT:wwsp2_15_25.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_44="PREVIT:wwsp2_15_77.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_44 set to "PREVIT:wwsp2_15_77.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_45="PREVIT:wwsp2_15_99.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_45 set to "PREVIT:wwsp2_15_99.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_46="PREVIT:wwsp2_15_82.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_46 set to "PREVIT:wwsp2_15_82.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_47="PREVIT:wwsp2_15_61.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_47 set to "PREVIT:wwsp2_15_61.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_48="PREVIT:wwsp2_15_81.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_48 set to "PREVIT:wwsp2_15_81.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_49="PREVIT:wwsp2_15_28.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_49 set to "PREVIT:wwsp2_15_28.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_50="PREVIT:wwsp2_15_96.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_50 set to "PREVIT:wwsp2_15_96.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_51="PREVIT:wwsp2_15_43.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_51 set to "PREVIT:wwsp2_15_43.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_52="PREVIT:wwsp2_15_83.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_52 set to "PREVIT:wwsp2_15_83.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_53="PREVIT:wwsp2_15_85.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_53 set to "PREVIT:wwsp2_15_85.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_54="PREVIT:wwsp2_15_48.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_54 set to "PREVIT:wwsp2_15_48.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_55="PREVIT:wwsp2_15_143.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_55 set to "PREVIT:wwsp2_15_143.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_56="PREVIT:wwsp2_15_13.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_56 set to "PREVIT:wwsp2_15_13.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_57="PREVIT:wwsp2_15_10.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_57 set to "PREVIT:wwsp2_15_10.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_58="PREVIT:wwsp2_15_70.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_58 set to "PREVIT:wwsp2_15_70.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_59="PREVIT:wwsp2_15_114.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_59 set to "PREVIT:wwsp2_15_114.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_60="PREVIT:wwsp2_15_15.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_60 set to "PREVIT:wwsp2_15_15.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_61="PREVIT:wwsp2_15_107.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_61 set to "PREVIT:wwsp2_15_107.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_62="PREVIT:wwsp2_15_27.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_62 set to "PREVIT:wwsp2_15_27.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_63="PREVIT:wwsp2_15_78.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_63 set to "PREVIT:wwsp2_15_78.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_64="PREVIT:wwsp2_15_38.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_64 set to "PREVIT:wwsp2_15_38.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_65="PREVIT:wwsp2_15_118.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_65 set to "PREVIT:wwsp2_15_118.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_66="PREVIT:wwsp2_15_23.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_66 set to "PREVIT:wwsp2_15_23.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_67="PREVIT:wwsp2_15_93.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_67 set to "PREVIT:wwsp2_15_93.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_68="PREVIT:wwsp2_15_9.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_68 set to "PREVIT:wwsp2_15_9.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_69="PREVIT:wwsp2_15_45.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_69 set to "PREVIT:wwsp2_15_45.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_70="PREVIT:wwsp2_15_39.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_70 set to "PREVIT:wwsp2_15_39.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_71="PREVIT:wwsp2_15_19.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_71 set to "PREVIT:wwsp2_15_19.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_72="PREVIT:wwsp2_15_115.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_72 set to "PREVIT:wwsp2_15_115.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_73="PREVIT:wwsp2_15_67.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_73 set to "PREVIT:wwsp2_15_67.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_74="PREVIT:wwsp2_15_119.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_74 set to "PREVIT:wwsp2_15_119.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_75="PREVIT:wwsp2_15_124.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_75 set to "PREVIT:wwsp2_15_124.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_76="PREVIT:wwsp2_15_146.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_76 set to "PREVIT:wwsp2_15_146.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_77="PREVIT:wwsp2_15_17.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_77 set to "PREVIT:wwsp2_15_17.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_78="PREVIT:wwsp2_15_75.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_78 set to "PREVIT:wwsp2_15_75.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_79="PREVIT:wwsp2_15_51.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_79 set to "PREVIT:wwsp2_15_51.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_80="PREVIT:wwsp2_15_113.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_80 set to "PREVIT:wwsp2_15_113.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_81="PREVIT:wwsp2_15_147.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_81 set to "PREVIT:wwsp2_15_147.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_82="PREVIT:wwsp2_15_136.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_82 set to "PREVIT:wwsp2_15_136.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_83="PREVIT:wwsp2_15_40.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_83 set to "PREVIT:wwsp2_15_40.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_84="PREVIT:wwsp2_15_46.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_84 set to "PREVIT:wwsp2_15_46.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_85="PREVIT:wwsp2_15_104.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_85 set to "PREVIT:wwsp2_15_104.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_86="PREVIT:wwsp2_15_100.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_86 set to "PREVIT:wwsp2_15_100.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_87="PREVIT:wwsp2_15_108.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_87 set to "PREVIT:wwsp2_15_108.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_88="PREVIT:wwsp2_15_144.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_88 set to "PREVIT:wwsp2_15_144.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_89="PREVIT:wwsp2_15_64.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_89 set to "PREVIT:wwsp2_15_64.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_90="PREVIT:wwsp2_15_145.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_90 set to "PREVIT:wwsp2_15_145.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_91="PREVIT:wwsp2_15_14.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_91 set to "PREVIT:wwsp2_15_14.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_92="PREVIT:wwsp2_15_30.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_92 set to "PREVIT:wwsp2_15_30.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_93="PREVIT:wwsp2_15_89.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_93 set to "PREVIT:wwsp2_15_89.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_94="PREVIT:wwsp2_15_90.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_94 set to "PREVIT:wwsp2_15_90.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_95="PREVIT:wwsp2_15_68.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_95 set to "PREVIT:wwsp2_15_68.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_96="PREVIT:wwsp2_15_73.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_96 set to "PREVIT:wwsp2_15_73.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_97="PREVIT:wwsp2_15_50.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_97 set to "PREVIT:wwsp2_15_50.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_98="PREVIT:wwsp2_15_44.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_98 set to "PREVIT:wwsp2_15_44.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_99="PREVIT:wwsp2_15_18.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_99 set to "PREVIT:wwsp2_15_18.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_100="PREVIT:wwsp2_15_56.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_100 set to "PREVIT:wwsp2_15_56.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_101="PREVIT:wwsp2_15_117.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_101 set to "PREVIT:wwsp2_15_117.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_102="PREVIT:wwsp2_15_140.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_102 set to "PREVIT:wwsp2_15_140.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_103="PREVIT:wwsp2_15_126.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_103 set to "PREVIT:wwsp2_15_126.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_104="PREVIT:wwsp2_15_123.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_104 set to "PREVIT:wwsp2_15_123.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_105="PREVIT:wwsp2_15_63.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_105 set to "PREVIT:wwsp2_15_63.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_106="PREVIT:wwsp2_15_102.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_106 set to "PREVIT:wwsp2_15_102.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_107="PREVIT:wwsp2_15_128.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_107 set to "PREVIT:wwsp2_15_128.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_108="PREVIT:wwsp2_15_111.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_108 set to "PREVIT:wwsp2_15_111.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_109="PREVIT:wwsp2_15_150.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_109 set to "PREVIT:wwsp2_15_150.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_110="PREVIT:wwsp2_15_135.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_110 set to "PREVIT:wwsp2_15_135.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_111="PREVIT:wwsp2_15_55.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_111 set to "PREVIT:wwsp2_15_55.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_112="PREVIT:wwsp2_15_62.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_112 set to "PREVIT:wwsp2_15_62.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_113="PREVIT:wwsp2_15_54.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_113 set to "PREVIT:wwsp2_15_54.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_114="PREVIT:wwsp2_15_36.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_114 set to "PREVIT:wwsp2_15_36.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_115="PREVIT:wwsp2_15_86.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_115 set to "PREVIT:wwsp2_15_86.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_116="PREVIT:wwsp2_15_131.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_116 set to "PREVIT:wwsp2_15_131.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_117="PREVIT:wwsp2_15_35.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_117 set to "PREVIT:wwsp2_15_35.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_118="PREVIT:wwsp2_15_139.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_118 set to "PREVIT:wwsp2_15_139.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_119="PREVIT:wwsp2_15_66.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_119 set to "PREVIT:wwsp2_15_66.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_120="PREVIT:wwsp2_15_34.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_120 set to "PREVIT:wwsp2_15_34.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_121="PREVIT:wwsp2_15_130.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_121 set to "PREVIT:wwsp2_15_130.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_122="PREVIT:wwsp2_15_91.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_122 set to "PREVIT:wwsp2_15_91.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_123="PREVIT:wwsp2_15_134.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_123 set to "PREVIT:wwsp2_15_134.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_124="PREVIT:wwsp2_15_60.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_124 set to "PREVIT:wwsp2_15_60.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_125="PREVIT:wwsp2_15_120.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_125 set to "PREVIT:wwsp2_15_120.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_126="PREVIT:wwsp2_15_149.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_126 set to "PREVIT:wwsp2_15_149.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_127="PREVIT:wwsp2_15_95.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_127 set to "PREVIT:wwsp2_15_95.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_128="PREVIT:wwsp2_15_132.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_128 set to "PREVIT:wwsp2_15_132.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_129="PREVIT:wwsp2_15_133.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_129 set to "PREVIT:wwsp2_15_133.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_130="PREVIT:wwsp2_15_80.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_130 set to "PREVIT:wwsp2_15_80.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_131="PREVIT:wwsp2_15_21.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_131 set to "PREVIT:wwsp2_15_21.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_132="PREVIT:wwsp2_15_129.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_132 set to "PREVIT:wwsp2_15_129.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_133="PREVIT:wwsp2_15_52.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_133 set to "PREVIT:wwsp2_15_52.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_134="PREVIT:wwsp2_15_72.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_134 set to "PREVIT:wwsp2_15_72.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_135="PREVIT:wwsp2_15_49.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_135 set to "PREVIT:wwsp2_15_49.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_136="PREVIT:wwsp2_15_141.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_136 set to "PREVIT:wwsp2_15_141.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_137="PREVIT:wwsp2_15_125.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_137 set to "PREVIT:wwsp2_15_125.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_138="PREVIT:wwsp2_15_31.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_138 set to "PREVIT:wwsp2_15_31.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_139="PREVIT:wwsp2_15_106.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_139 set to "PREVIT:wwsp2_15_106.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_140="PREVIT:wwsp2_15_32.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_140 set to "PREVIT:wwsp2_15_32.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_141="PREVIT:wwsp2_15_71.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_141 set to "PREVIT:wwsp2_15_71.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_142="PREVIT:wwsp2_15_79.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_142 set to "PREVIT:wwsp2_15_79.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_143="PREVIT:wwsp2_15_105.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_143 set to "PREVIT:wwsp2_15_105.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_144="PREVIT:wwsp2_15_76.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_144 set to "PREVIT:wwsp2_15_76.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_145="PREVIT:wwsp2_15_37.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_145 set to "PREVIT:wwsp2_15_37.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_146="PREVIT:wwsp2_15_87.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_146 set to "PREVIT:wwsp2_15_87.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_147="PREVIT:wwsp2_15_24.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_147 set to "PREVIT:wwsp2_15_24.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_148="PREVIT:wwsp2_15_22.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_148 set to "PREVIT:wwsp2_15_22.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_149="PREVIT:wwsp2_15_103.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_149 set to "PREVIT:wwsp2_15_103.pdb" (string) CNSsolve>evaluate (&filenames.bestfile_150="PREVIT:wwsp2_15_26.pdb") EVALUATE: symbol $_1_FILENAMES.BESTFILE_150 set to "PREVIT:wwsp2_15_26.pdb" (string) CNSsolve> CNSsolve> CNSsolve> CNSsolve> CNSsolve> CNSsolve> CNSsolve>aria analyse_restraints reset end end CNSsolve>aria countvio reset end end ARIVIO: database initialized CNSsolve>evaluate ($count = 1) EVALUATE: symbol $COUNT set to 1.00000 (real) CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_4.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_4.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_4.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 278.23, 1.68468, 21.0915, 1.26521, 224.697, 27.827, 0, 0.945799, 0.719252, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.429863E-03,0.304552,0.139152,41.989,4.926635E-03,0.443581,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:16:56 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -11.598 -2.320 9.789 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -12.068 -2.094 8.112 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_4.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_4.float opened. ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HB1 ) OR ( segid "A " and resid 6 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 25 and name HB1 ) OR ( segid "A " and resid 25 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87456E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80666E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86083E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90976E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.76976E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.77592E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83133E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85895E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.84424E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87170E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.86704E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.83461E+00 ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87745E+00 ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86344E+00 ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.83945E+00 ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79893E+00 ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83734E+00 ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.88445E+00 ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83140E+00 ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.81542E+00 ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87137E+00 ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.86069E+00 ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.83022E+00 ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87186E+00 ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.85338E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78234E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83165E+00 ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.86084E+00 ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.86186E+00 ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.85974E+00 ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.86161E+00 ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.80342E+00 ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84186E+00 ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83147E+00 ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87989E+00 ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77334E+00 ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.83164E+00 ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83977E+00 ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83157E+00 ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.83167E+00 ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.87971E+00 ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83596E+00 ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.79018E+00 ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.85493E+00 ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.80371E+00 ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.85869E+00 ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.83161E+00 ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.76883E+00 ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.86928E+00 ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.78787E+00 ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89890E+00 ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85787E+00 ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.83194E+00 ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.77461E+00 ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.78752E+00 ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.87856E+00 ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.79299E+00 ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.86191E+00 ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83947E+00 ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90873E+00 ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86901E+00 ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.79096E+00 ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.78330E+00 ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.83353E+00 ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.86924E+00 ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.79787E+00 ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.86901E+00 ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91043E+00 ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81066E+00 ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.85136E+00 ARIEXC: peak, lower, upper, 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distance 735 0.19000E+01 0.60000E+01 0.79764E+00 ARIEXC: peak, lower, upper, distance 2770 0.15000E+01 0.23000E+01 0.89400E+00 ARIEXC: peak, lower, upper, distance 3870 0.18000E+01 0.42000E+01 0.77406E+00 ARIEXC: peak, lower, upper, distance 4160 0.18000E+01 0.40000E+01 0.81881E+00 ARIEXC: peak, lower, upper, distance 5410 0.19000E+01 0.49000E+01 0.74976E+00 ARIEXC: peak, lower, upper, distance 5720 0.20000E+01 0.50000E+01 0.77122E+00 ARIEXC: peak, lower, upper, distance 2 0.19000E+01 0.51000E+01 0.79396E+00 ARIEXC: peak, lower, upper, distance 6 0.19000E+01 0.60000E+01 0.74170E+00 ARIEXC: peak, lower, upper, distance 8 0.20000E+01 0.60000E+01 0.80389E+00 ARIEXC: peak, lower, upper, distance 9 0.19000E+01 0.51000E+01 0.85418E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.47000E+01 0.84929E+00 ARIEXC: peak, lower, upper, distance 20 0.18000E+01 0.36000E+01 0.83519E+00 ARIEXC: peak, lower, upper, distance 23 0.19000E+01 0.49000E+01 0.81035E+00 ARIEXC: peak, lower, upper, 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101 0.19000E+01 0.60000E+01 0.78267E+00 ARIEXC: peak, lower, upper, distance 104 0.19000E+01 0.41000E+01 0.84047E+00 ARIEXC: peak, lower, upper, distance 105 0.18000E+01 0.36000E+01 0.88019E+00 ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.41000E+01 0.80845E+00 ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.78806E+00 ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.39000E+01 0.85938E+00 ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.45000E+01 0.83016E+00 ARIEXC: peak, lower, upper, distance 128 0.17000E+01 0.29000E+01 0.87186E+00 ARIEXC: peak, lower, upper, distance 129 0.20000E+01 0.54000E+01 0.81165E+00 ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.58000E+01 0.79412E+00 ARIEXC: peak, lower, upper, distance 132 0.20000E+01 0.50000E+01 0.84996E+00 ARIEXC: peak, lower, upper, distance 135 0.18000E+01 0.38000E+01 0.83977E+00 ARIEXC: peak, lower, upper, distance 136 0.18000E+01 0.38000E+01 0.85722E+00 ARIEXC: peak, lower, upper, distance 137 0.19000E+01 0.45000E+01 0.80753E+00 ARIEXC: peak, lower, upper, distance 138 0.20000E+01 0.54000E+01 0.77391E+00 ARIEXC: peak, lower, upper, distance 139 0.20000E+01 0.48000E+01 0.83768E+00 ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.34000E+01 0.87647E+00 ARIEXC: peak, lower, upper, distance 148 0.19000E+01 0.41000E+01 0.87042E+00 ARIEXC: peak, lower, upper, distance 149 0.20000E+01 0.50000E+01 0.82320E+00 ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.80709E+00 ARIEXC: peak, lower, upper, distance 152 0.20000E+01 0.60000E+01 0.76924E+00 ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.81776E+00 ARIEXC: peak, lower, upper, distance 155 0.20000E+01 0.54000E+01 0.77550E+00 ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.52000E+01 0.85921E+00 ARIEXC: peak, lower, upper, distance 172 0.17000E+01 0.33000E+01 0.85779E+00 ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.80223E+00 ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.84186E+00 ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.81747E+00 ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.85727E+00 ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80793E+00 ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.77713E+00 ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.77743E+00 ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83596E+00 ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.85493E+00 ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.83665E+00 ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.80800E+00 ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.83361E+00 ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.87909E+00 ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83804E+00 ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.78486E+00 ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.81283E+00 ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.83737E+00 ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.84779E+00 ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.81012E+00 ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83526E+00 ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.80706E+00 ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.85174E+00 ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.83596E+00 ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.77278E+00 ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.85136E+00 ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.85338E+00 ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.80399E+00 ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.74120E+00 ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.80918E+00 ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78211E+00 ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.81019E+00 ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.89123E+00 ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.80507E+00 ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.80361E+00 ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.78519E+00 ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76466E+00 ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.81044E+00 ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.75877E+00 ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.78413E+00 ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.77666E+00 ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.74360E+00 ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74139E+00 ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81066E+00 ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78807E+00 ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.85813E+00 ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.77260E+00 ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.76175E+00 ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76731E+00 ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.75837E+00 ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.85829E+00 ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81190E+00 ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.75394E+00 ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.86576E+00 ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.85561E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.88012E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81842E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74263E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.84050E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74662E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.77788E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.83713E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.86313E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.78363E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.77762E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.79299E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.81680E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.80783E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.76506E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.77793E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.88854E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.79783E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74343E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74783E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86093E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86173E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.83337E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85425E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.80973E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85418E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.83924E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83715E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.85985E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.78756E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.79206E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.78285E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86186E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.77558E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.79701E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.75011E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.77067E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86060E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.82493E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.87028E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.79592E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.83881E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.82107E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.78124E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84474E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.81378E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.76953E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.82445E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_4.float opened. ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HB1 ) OR ( segid "A " and resid 6 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 25 and name HB1 ) OR ( segid "A " and resid 25 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 2.00000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_59.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_59.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_59.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 282.296, 1.96737, 22.4834, 1.62317, 220.483, 34.054, 0, 1.30339, 0.38171, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.54518E-03,0.314441,0.157613,41.5963,5.710129E-03,0.323146,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:26:06 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 12.072 -11.980 -12.263 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 11.940 -10.275 -11.858 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_59.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_59.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.86464E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80722E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.85973E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90972E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.79205E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.78623E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.85986E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.83135E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83421E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87109E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.88046E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.84383E+00 ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87471E+00 ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86305E+00 ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.79896E+00 ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79891E+00 ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83909E+00 ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.85937E+00 ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83139E+00 ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.85161E+00 ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.88108E+00 ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.86005E+00 ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82479E+00 ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87179E+00 ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.83748E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78856E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83153E+00 ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.85960E+00 ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.82959E+00 ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.86278E+00 ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.84818E+00 ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.80761E+00 ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84143E+00 ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83149E+00 ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87694E+00 ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.76717E+00 ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.83154E+00 ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.84118E+00 ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83160E+00 ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.85965E+00 ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.87942E+00 ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83800E+00 ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78549E+00 ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84889E+00 ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.84040E+00 ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.85364E+00 ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.86208E+00 ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.83810E+00 ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.85948E+00 ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.78068E+00 ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89817E+00 ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85941E+00 ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.86488E+00 ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.78079E+00 ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.85497E+00 ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.88001E+00 ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.78783E+00 ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.86090E+00 ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83433E+00 ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90862E+00 ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86861E+00 ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.75975E+00 ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.82047E+00 ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.79549E+00 ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.86916E+00 ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.83569E+00 ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.86894E+00 ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91055E+00 ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81678E+00 ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.85197E+00 ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91045E+00 ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.82573E+00 ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.77472E+00 ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.83582E+00 ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.82452E+00 ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.81669E+00 ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.86099E+00 ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.86480E+00 ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.83670E+00 ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.78626E+00 ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.86391E+00 ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.88879E+00 ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.83201E+00 ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91075E+00 ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.82960E+00 ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.87030E+00 ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.78331E+00 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ARIEXC: peak, lower, upper, distance 49 0.19000E+01 0.41000E+01 0.83620E+00 ARIEXC: peak, lower, upper, distance 50 0.19000E+01 0.47000E+01 0.79527E+00 ARIEXC: peak, lower, upper, distance 52 0.20000E+01 0.50000E+01 0.84923E+00 ARIEXC: peak, lower, upper, distance 53 0.19000E+01 0.41000E+01 0.80535E+00 ARIEXC: peak, lower, upper, distance 70 0.18000E+01 0.38000E+01 0.84335E+00 ARIEXC: peak, lower, upper, distance 71 0.20000E+01 0.56000E+01 0.85039E+00 ARIEXC: peak, lower, upper, distance 90 0.19000E+01 0.47000E+01 0.86715E+00 ARIEXC: peak, lower, upper, distance 94 0.16000E+01 0.28000E+01 0.88044E+00 ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.49000E+01 0.85080E+00 ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.60000E+01 0.78752E+00 ARIEXC: peak, lower, upper, distance 104 0.19000E+01 0.41000E+01 0.84202E+00 ARIEXC: peak, lower, upper, distance 105 0.18000E+01 0.36000E+01 0.87087E+00 ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.41000E+01 0.80821E+00 ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.80275E+00 ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.39000E+01 0.82514E+00 ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.45000E+01 0.82472E+00 ARIEXC: peak, lower, upper, distance 128 0.17000E+01 0.29000E+01 0.87179E+00 ARIEXC: peak, lower, upper, distance 129 0.20000E+01 0.54000E+01 0.81048E+00 ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.58000E+01 0.79219E+00 ARIEXC: peak, lower, upper, distance 132 0.20000E+01 0.50000E+01 0.85338E+00 ARIEXC: peak, lower, upper, distance 135 0.18000E+01 0.38000E+01 0.84118E+00 ARIEXC: peak, lower, upper, distance 136 0.18000E+01 0.38000E+01 0.85564E+00 ARIEXC: peak, lower, upper, distance 137 0.19000E+01 0.45000E+01 0.80799E+00 ARIEXC: peak, lower, upper, distance 138 0.20000E+01 0.54000E+01 0.78661E+00 ARIEXC: peak, lower, upper, distance 139 0.20000E+01 0.48000E+01 0.84894E+00 ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.34000E+01 0.81027E+00 ARIEXC: peak, lower, upper, distance 148 0.19000E+01 0.41000E+01 0.86760E+00 ARIEXC: peak, lower, upper, distance 149 0.20000E+01 0.50000E+01 0.81997E+00 ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.80565E+00 ARIEXC: peak, lower, upper, distance 152 0.20000E+01 0.60000E+01 0.76096E+00 ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.81997E+00 ARIEXC: peak, lower, upper, distance 155 0.20000E+01 0.54000E+01 0.77611E+00 ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.52000E+01 0.85034E+00 ARIEXC: peak, lower, upper, distance 172 0.17000E+01 0.33000E+01 0.86114E+00 ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.88768E+00 ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.84143E+00 ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.81606E+00 ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.85807E+00 ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80789E+00 ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.77912E+00 ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.78192E+00 ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83800E+00 ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84889E+00 ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.81740E+00 ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.81970E+00 ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.78562E+00 ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.90120E+00 ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83516E+00 ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.81524E+00 ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.85750E+00 ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.79572E+00 ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.84959E+00 ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.81020E+00 ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83517E+00 ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.80439E+00 ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.80074E+00 ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.83582E+00 ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.78948E+00 ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.85197E+00 ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.83748E+00 ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.83403E+00 ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.76581E+00 ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.82381E+00 ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78256E+00 ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.78646E+00 ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.81437E+00 ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.79415E+00 ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.80925E+00 ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.77648E+00 ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.75876E+00 ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.80958E+00 ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.75697E+00 ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.77844E+00 ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.81006E+00 ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.75701E+00 ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74492E+00 ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81678E+00 ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78062E+00 ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.85753E+00 ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.77653E+00 ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.80893E+00 ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76202E+00 ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.76206E+00 ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.85933E+00 ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81203E+00 ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.79613E+00 ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88805E+00 ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.85032E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.88020E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81023E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74312E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.83549E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74699E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.77163E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.80459E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.86011E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.77222E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.79688E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.78783E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.79381E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.82344E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.81899E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78241E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.87497E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.77352E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74124E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.76192E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86069E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86182E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81152E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85401E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.85495E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85421E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.86528E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83176E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.84846E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.78227E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78215E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.76203E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86135E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76061E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.80607E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.70674E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.81152E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86072E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.75970E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.81249E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84797E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80583E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.82613E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.82347E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84488E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.87397E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79476E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.81876E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_59.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 3.00000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_20.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_20.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_20.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 286.614, 2.70558, 26.4575, 1.56615, 220.653, 33.3015, 0, 1.37061, 0.55987, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.812034E-03,0.3411,0.154819,40.9057,5.869842E-03,0.391359,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:19:33 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -15.433 9.656 8.773 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -16.733 10.838 8.827 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_20.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_20.float opened. ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 18 and name HA1 ) OR ( segid "A " and resid 18 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87391E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80655E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86025E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90978E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77280E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.79064E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.86457E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85659E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83444E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87117E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.87097E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.87363E+00 ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87855E+00 ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86244E+00 ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.83910E+00 ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79894E+00 ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83870E+00 ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.86218E+00 ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83131E+00 ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.82954E+00 ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87902E+00 ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.83140E+00 ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82838E+00 ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87229E+00 ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.84419E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78871E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83158E+00 ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.86088E+00 ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.85966E+00 ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.83164E+00 ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.83169E+00 ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.79955E+00 ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84316E+00 ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83159E+00 ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87750E+00 ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77099E+00 ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.85767E+00 ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.84132E+00 ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83159E+00 ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86457E+00 ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88032E+00 ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83546E+00 ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78724E+00 ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84548E+00 ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.80143E+00 ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.85963E+00 ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.85891E+00 ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.82576E+00 ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.86279E+00 ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.78239E+00 ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89938E+00 ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85206E+00 ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.87107E+00 ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.76792E+00 ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.79538E+00 ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.87865E+00 ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.78883E+00 ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.86407E+00 ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83170E+00 ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90858E+00 ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86866E+00 ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.78443E+00 ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.85044E+00 ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.83190E+00 ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.83277E+00 ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.79410E+00 ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.84867E+00 ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91039E+00 ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81936E+00 ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.83514E+00 ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91043E+00 ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.78014E+00 ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.83934E+00 ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.85487E+00 ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.82119E+00 ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.77532E+00 ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.86118E+00 ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.85961E+00 ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.82997E+00 ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.80599E+00 ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.83196E+00 ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.77299E+00 ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.84657E+00 ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91076E+00 ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.82602E+00 ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.87586E+00 ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.79836E+00 ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.53000E+01 0.81407E+00 ARIEXC: peak, lower, upper, distance 158 0.20000E+01 0.46000E+01 0.79940E+00 ARIEXC: peak, lower, upper, distance 163 0.18000E+01 0.38000E+01 0.80338E+00 ARIEXC: peak, lower, upper, distance 164 0.20000E+01 0.54000E+01 0.83483E+00 ARIEXC: peak, lower, upper, distance 167 0.16000E+01 0.26000E+01 0.91010E+00 ARIEXC: peak, lower, upper, distance 172 0.20000E+01 0.54000E+01 0.87388E+00 ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.80732E+00 ARIEXC: peak, lower, upper, distance 184 0.20000E+01 0.52000E+01 0.76044E+00 ARIEXC: peak, lower, upper, distance 186 0.15000E+01 0.27000E+01 0.91009E+00 ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.43000E+01 0.83162E+00 ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.50000E+01 0.86344E+00 ARIEXC: peak, lower, upper, distance 190 0.18000E+01 0.36000E+01 0.85900E+00 ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.41000E+01 0.81173E+00 ARIEXC: peak, lower, upper, distance 195 0.14000E+01 0.22000E+01 0.91000E+00 ARIEXC: peak, lower, upper, distance 197 0.19000E+01 0.43000E+01 0.85822E+00 ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.60000E+01 0.81203E+00 ARIEXC: peak, lower, upper, distance 200 0.20000E+01 0.58000E+01 0.79160E+00 ARIEXC: peak, lower, upper, distance 201 0.20000E+01 0.54000E+01 0.80799E+00 ARIEXC: peak, lower, upper, distance 202 0.19000E+01 0.41000E+01 0.81363E+00 ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.48000E+01 0.86318E+00 ARIEXC: peak, lower, upper, distance 204 0.19000E+01 0.39000E+01 0.86437E+00 ARIEXC: peak, lower, upper, distance 205 0.18000E+01 0.40000E+01 0.83223E+00 ARIEXC: peak, lower, upper, distance 208 0.19000E+01 0.43000E+01 0.85887E+00 ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.41000E+01 0.83231E+00 ARIEXC: peak, lower, upper, distance 210 0.14000E+01 0.22000E+01 0.91031E+00 ARIEXC: peak, lower, upper, distance 211 0.19000E+01 0.47000E+01 0.90020E+00 ARIEXC: peak, lower, upper, distance 212 0.20000E+01 0.52000E+01 0.89865E+00 ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.77966E+00 ARIEXC: peak, lower, upper, distance 220 0.20000E+01 0.46000E+01 0.84353E+00 ARIEXC: peak, lower, upper, distance 221 0.20000E+01 0.50000E+01 0.80388E+00 ARIEXC: peak, lower, upper, distance 224 0.19000E+01 0.49000E+01 0.86491E+00 ARIEXC: peak, lower, upper, distance 228 0.19000E+01 0.47000E+01 0.80066E+00 ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.43000E+01 0.85834E+00 ARIEXC: peak, lower, upper, 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0.17000E+01 0.33000E+01 0.85669E+00 ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.82106E+00 ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.84316E+00 ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.81659E+00 ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.85900E+00 ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80799E+00 ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.78553E+00 ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.77924E+00 ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83546E+00 ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84548E+00 ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.82073E+00 ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.81363E+00 ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.80647E+00 ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.90020E+00 ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83782E+00 ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.77620E+00 ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.77245E+00 ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.82865E+00 ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.84522E+00 ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.81065E+00 ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83523E+00 ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.80256E+00 ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.82173E+00 ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.85487E+00 ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.76775E+00 ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.83514E+00 ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.84419E+00 ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.80374E+00 ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.74180E+00 ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.80919E+00 ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78330E+00 ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.82841E+00 ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.88857E+00 ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.80066E+00 ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.80391E+00 ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.78394E+00 ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76389E+00 ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.81366E+00 ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.76677E+00 ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.77696E+00 ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.79751E+00 ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.74662E+00 ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74257E+00 ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81936E+00 ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78738E+00 ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.86344E+00 ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.77455E+00 ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.78660E+00 ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76197E+00 ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.75634E+00 ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.84874E+00 ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81077E+00 ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.74847E+00 ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88418E+00 ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.84321E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.88003E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81810E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74696E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.83991E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74650E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.77410E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.83610E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.87065E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.77364E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78439E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.78883E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.81857E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.82523E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.76061E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78176E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.87843E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.78987E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74232E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74838E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86098E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86170E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81698E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85435E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.81747E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85430E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.86547E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83394E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.77996E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.84685E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78737E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.77226E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86197E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.75406E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.79074E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.76954E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.79250E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86067E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.81667E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.85704E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84180E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79699E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.79694E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.77151E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84476E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.86521E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79544E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.83944E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_20.float opened. ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 18 and name HA1 ) OR ( segid "A " and resid 18 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 4.00000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_1.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_1.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_1.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 287.886, 2.05876, 20.3201, 1.41258, 226.344, 34.8966, 0, 2.54966, 0.304179, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.580662E-03,0.29893,0.147033,42.1319,7.972963E-03,0.288467,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:17:09 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -25.270 1.517 -1.754 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -25.256 1.552 0.003 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_1.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_1.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HB1 ) OR ( segid "A " and resid 17 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87505E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80767E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86000E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90980E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77141E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.76260E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83130E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85987E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.87110E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.84549E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.87967E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.83612E+00 ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87832E+00 ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86516E+00 ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.84448E+00 ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79924E+00 ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83530E+00 ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.86955E+00 ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83139E+00 ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.82438E+00 ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87519E+00 ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.85912E+00 ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.83002E+00 ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87250E+00 ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.82478E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78583E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83167E+00 ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.85932E+00 ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.85655E+00 ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.86024E+00 ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.84967E+00 ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.85485E+00 ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84231E+00 ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83145E+00 ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87911E+00 ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77516E+00 ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.86549E+00 ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83568E+00 ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.85668E+00 ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86055E+00 ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88031E+00 ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83680E+00 ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78588E+00 ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.86873E+00 ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.79817E+00 ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.86217E+00 ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.84443E+00 ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.80206E+00 ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.85976E+00 ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 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0.80550E+00 ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.81052E+00 ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.78066E+00 ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76187E+00 ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.80986E+00 ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.76640E+00 ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.79109E+00 ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.76104E+00 ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.75007E+00 ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74206E+00 ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81679E+00 ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78060E+00 ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.80409E+00 ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.76964E+00 ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.75844E+00 ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76408E+00 ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.76089E+00 ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.80767E+00 ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.86487E+00 ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.76432E+00 ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.87810E+00 ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.87131E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87992E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.80945E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74641E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.87228E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74542E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.80283E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.82938E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.82907E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.79195E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.79174E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.79085E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.79136E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.83703E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.80470E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.77724E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.88793E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.79024E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74156E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74916E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86089E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86181E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81423E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85429E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.80580E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85434E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.84865E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83313E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.78397E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.85360E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.79088E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.77051E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86172E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76652E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.76510E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.76915E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.75522E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86063E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.76664E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.83637E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84626E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80017E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.76356E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.75202E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84480E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.87516E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.80293E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.79041E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_1.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HB1 ) OR ( segid "A " and resid 17 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 5.00000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_2.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_2.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_2.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 293.705, 2.39332, 24.7809, 2.49421, 222.333, 37.4954, 0, 1.9022, 2.30596, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.704265E-03,0.330116,0.195378,41.724,6.939062E-03,0.794252,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:16:56 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -4.329 -1.811 12.103 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -4.858 -1.422 10.473 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_2.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_2.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HG1 ) OR ( segid "A " and resid 13 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances 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0.50000E+01 0.76556E+00 ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.76227E+00 ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.81039E+00 ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.79436E+00 ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.73929E+00 ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88541E+00 ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.85417E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87966E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81933E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74694E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.87212E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74565E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.79650E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.81670E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.84030E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.76596E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78485E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.79370E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.78736E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.78884E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.76771E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78418E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.88104E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.76854E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74764E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.75466E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86078E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86170E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81495E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85401E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.84379E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85417E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.85347E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83188E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.78495E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.85399E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78828E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.76351E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86148E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.75956E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.82725E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.71231E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.81734E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86073E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.81782E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.88741E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83599E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79523E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.81652E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.83240E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84473E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.77629E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.74923E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.81738E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_2.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HG1 ) OR ( segid "A " and resid 13 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 6.00000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_65.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_65.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_65.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 302.295, 2.8125, 26.6409, 3.30744, 226.1, 38.7625, 0, 1.99711, 2.67415, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.847494E-03,0.34228,0.224986,42.0788,7.183386E-03,0.855312,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:26:49 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -16.108 7.840 8.142 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -16.905 7.724 9.704 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_65.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_65.float opened. ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87560E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80793E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86026E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90985E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.76981E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.79500E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83142E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85883E+00 ARIEXC: peak, lower, upper, distance 27 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peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.77676E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74179E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.76174E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86089E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86164E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81967E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85421E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.79843E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85424E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.85724E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83356E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.76439E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.81312E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.77834E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.77211E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86162E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.75034E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.79527E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.70363E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.80768E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86077E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.80625E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.86769E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83992E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79630E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.75859E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.76855E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84469E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.75741E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.76268E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78184E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_65.float opened. ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 7.00000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_94.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_94.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_94.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 304.001, 1.96613, 24.4639, 2.00699, 235.909, 35.5596, 0, 3.15911, 0.936314, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.544695E-03,0.327998,0.17526,41.0818,8.935359E-03,0.506108,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:31:31 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 16.210 1.901 9.309 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 16.851 0.413 8.628 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_94.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_94.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.86601E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80382E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86393E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90984E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 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0.49000E+01 0.82712E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84702E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80134E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.84541E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.75169E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84493E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.87431E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79361E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.80121E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_94.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 8.00000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_3.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_3.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_3.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 309.684, 2.7427, 27.2869, 1.46705, 238.267, 37.0003, 0, 1.26674, 1.65254, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.824422E-03,0.346405,0.149841,41.5155,5.625156E-03,0.67237,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:16:56 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -13.802 4.471 10.501 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -15.302 4.333 11.405 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_3.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_3.float opened. ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 18 and name HA1 ) OR ( segid "A " and resid 18 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87671E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.85612E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.83137E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90975E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77052E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.80119E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.86181E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85938E+00 ARIEXC: peak, lower, upper, distance 27 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lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78383E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.80141E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86179E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76963E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.78061E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.77799E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.75839E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86070E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.78603E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.83944E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84617E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80013E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.80148E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.83358E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84487E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.83738E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.81568E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.81646E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_3.float opened. ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 18 and name HA1 ) OR ( segid "A " and resid 18 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 9.00000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_11.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_11.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_11.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 325.384, 2.83144, 28.5008, 4.43359, 234.068, 47.0616, 0, 7.6992, 0.789133, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.853702E-03,0.354027,0.260487,41.8413,1.385209E-02,0.46463,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:18:21 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 10.442 6.552 9.698 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 10.687 7.804 8.490 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_11.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_11.float opened. ARIA> REVE ((segid "A " and resid 6 and name HB1 ) OR ( segid "A " and resid 6 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HG1 ) OR ( segid "A " and resid 13 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HB1 ) OR ( segid "A " and resid 26 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HG1 ) OR ( segid "B " and resid 48 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87947E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80619E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.85860E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90978E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.79142E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.74953E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83197E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.86208E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83373E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87049E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.88045E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.84531E+00 ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.88103E+00 ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.87051E+00 ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.84059E+00 ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.82714E+00 ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.80127E+00 ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.87545E+00 ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83131E+00 ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.85676E+00 ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87906E+00 ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.83142E+00 ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.81507E+00 ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87170E+00 ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.84449E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78149E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.86753E+00 ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.83253E+00 ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.82471E+00 ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.85577E+00 ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.83210E+00 ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.79808E+00 ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 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ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79731E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.77795E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.77611E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84483E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.86198E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.80494E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.80353E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_11.float opened. ARIA> REVE ((segid "A " and resid 6 and name HB1 ) OR ( segid "A " and resid 6 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HG1 ) OR ( segid "A " and resid 13 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HB1 ) OR ( segid "A " and resid 26 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HG1 ) OR ( segid "B " and resid 48 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 10.0000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_6.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_6.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_6.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 355.354, 5.16088, 40.4356, 4.14158, 236.462, 59.8584, 0, 6.64462, 2.65019, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 2.502639E-03,0.421687,0.251763,41.7272,1.297113E-02,0.851472,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:17:38 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 14.217 -5.496 -12.668 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 12.537 -5.332 -12.182 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_6.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_6.float opened. ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87692E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80727E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86004E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90972E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77317E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.84456E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.85993E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.83122E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83348E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87019E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.88078E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.87357E+00 ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87559E+00 ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86436E+00 ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.83957E+00 ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79910E+00 ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83821E+00 ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.87065E+00 ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.86116E+00 ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.83752E+00 ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87839E+00 ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.86165E+00 ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82797E+00 ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87210E+00 ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.82476E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.79032E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.85961E+00 ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.83151E+00 ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.83255E+00 ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.85462E+00 ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.86954E+00 ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.81409E+00 ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84109E+00 ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83148E+00 ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87988E+00 ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77352E+00 ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.83155E+00 ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83522E+00 ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83160E+00 ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.83160E+00 ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88044E+00 ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83536E+00 ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78770E+00 ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84302E+00 ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.79857E+00 ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.86332E+00 ARIEXC: 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distance 35 0.20000E+01 0.46000E+01 0.78395E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.85505E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.79728E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.77817E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86184E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76966E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.80967E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.76856E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.78555E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86061E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.75960E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.80943E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84747E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80671E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.77680E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.78300E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84471E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.81374E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.78089E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78110E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_6.float opened. ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 11.0000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_92.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_92.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_92.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 373.393, 4.38922, 44.1848, 9.02193, 237.922, 50.7313, 0, 11.8537, 15.2901, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 2.307969E-03,0.440803,0.371585,42.4057,1.721663E-02,2.0452,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 2, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:31:06 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 10.836 4.507 -13.010 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 11.607 5.536 -14.208 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_92.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_92.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HB1 ) OR ( segid "A " and resid 26 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87478E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80697E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86325E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90987E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.76959E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.75272E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83164E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.86046E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.84427E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87236E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.86730E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.87450E+00 ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.88155E+00 ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86639E+00 ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.84281E+00 ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79945E+00 ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83378E+00 ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.87005E+00 ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83146E+00 ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.81809E+00 ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87965E+00 ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.86383E+00 ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.81860E+00 ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87153E+00 ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.86251E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78240E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.85886E+00 ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.83145E+00 ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.86146E+00 ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.83199E+00 ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.86337E+00 ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.79691E+00 ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.83683E+00 ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.85436E+00 ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87882E+00 ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.74922E+00 ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.85974E+00 ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83640E+00 ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83169E+00 ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86323E+00 ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.87923E+00 ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83590E+00 ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78893E+00 ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84542E+00 ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.86107E+00 ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.85532E+00 ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.87427E+00 ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.80665E+00 ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.83174E+00 ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.79188E+00 ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.90179E+00 ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.83200E+00 ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.86400E+00 ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.77359E+00 ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.79545E+00 ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.88179E+00 ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.80491E+00 ARIEXC: peak, lower, upper, 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299 0.19000E+01 0.39000E+01 0.79010E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87980E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.80208E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74098E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.83787E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.78013E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.78519E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.81246E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.80389E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.77306E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78653E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.80491E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.76724E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.78066E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.78212E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.77880E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.87037E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.78852E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.79433E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.81728E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86081E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86173E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.88513E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85393E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.79749E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85434E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.83616E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.84735E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.79984E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.88145E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.80315E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.81073E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86168E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.75094E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.75507E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.73229E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.77723E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86060E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.75210E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.82183E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84804E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80530E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.77621E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.81318E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84478E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.75201E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.75424E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78406E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_92.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HB1 ) OR ( segid "A " and resid 26 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 12.0000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_112.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_112.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_112.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 382.634, 3.79474, 39.9797, 7.46288, 224.583, 50.1759, 0, 53.9642, 2.67358, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 2.145988E-03,0.419303,0.337958,42.2567,0.114446,0.855221,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 1, 1, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:34:19 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -16.783 5.812 -8.678 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -17.012 5.809 -10.420 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_112.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_112.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HG1 ) OR ( segid "A " and resid 13 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87898E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80560E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.85959E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90985E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77336E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.86855E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.86003E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.83143E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83406E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87083E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.88000E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.84585E+00 ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87820E+00 ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86531E+00 ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.79876E+00 ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79925E+00 ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83635E+00 ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.85036E+00 ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.86156E+00 ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.83636E+00 ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87185E+00 ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.83159E+00 ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82489E+00 ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87181E+00 ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.86820E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78678E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.86059E+00 ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.83147E+00 ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.80158E+00 ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.83162E+00 ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.86622E+00 ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.79805E+00 ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84370E+00 ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83210E+00 ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87926E+00 ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.74680E+00 ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.83159E+00 ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.84242E+00 ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83166E+00 ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.83169E+00 ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88141E+00 ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83592E+00 ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78719E+00 ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84873E+00 ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.83330E+00 ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.83182E+00 ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.85556E+00 ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.75526E+00 ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.86305E+00 ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.78100E+00 ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89973E+00 ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85911E+00 ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.86491E+00 ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.78078E+00 ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.77703E+00 ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.87886E+00 ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.78900E+00 ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.86459E+00 ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83425E+00 ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90870E+00 ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86936E+00 ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.75944E+00 ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.84264E+00 ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.82234E+00 ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.86961E+00 ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.79817E+00 ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.86965E+00 ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91037E+00 ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.82205E+00 ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.85319E+00 ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91041E+00 ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.82144E+00 ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.76909E+00 ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.83553E+00 ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.81848E+00 ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 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0.50000E+01 0.78834E+00 ARIEXC: peak, lower, upper, distance 2 0.19000E+01 0.51000E+01 0.74399E+00 ARIEXC: peak, lower, upper, distance 6 0.19000E+01 0.60000E+01 0.74978E+00 ARIEXC: peak, lower, upper, distance 8 0.20000E+01 0.60000E+01 0.81754E+00 ARIEXC: peak, lower, upper, distance 9 0.19000E+01 0.51000E+01 0.85416E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.47000E+01 0.80213E+00 ARIEXC: peak, lower, upper, distance 20 0.18000E+01 0.36000E+01 0.83515E+00 ARIEXC: peak, lower, upper, distance 23 0.19000E+01 0.49000E+01 0.82264E+00 ARIEXC: peak, lower, upper, distance 28 0.20000E+01 0.52000E+01 0.78199E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.60000E+01 0.78042E+00 ARIEXC: peak, lower, upper, distance 47 0.19000E+01 0.45000E+01 0.80038E+00 ARIEXC: peak, lower, upper, distance 48 0.16000E+01 0.28000E+01 0.87820E+00 ARIEXC: peak, lower, upper, distance 49 0.19000E+01 0.41000E+01 0.83554E+00 ARIEXC: peak, lower, upper, distance 50 0.19000E+01 0.47000E+01 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0.80306E+00 ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.45000E+01 0.82481E+00 ARIEXC: peak, lower, upper, distance 128 0.17000E+01 0.29000E+01 0.87181E+00 ARIEXC: peak, lower, upper, distance 129 0.20000E+01 0.54000E+01 0.79029E+00 ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.58000E+01 0.80650E+00 ARIEXC: peak, lower, upper, distance 132 0.20000E+01 0.50000E+01 0.85353E+00 ARIEXC: peak, lower, upper, distance 135 0.18000E+01 0.38000E+01 0.84242E+00 ARIEXC: peak, lower, upper, distance 136 0.18000E+01 0.38000E+01 0.85598E+00 ARIEXC: peak, lower, upper, distance 137 0.19000E+01 0.45000E+01 0.80799E+00 ARIEXC: peak, lower, upper, distance 138 0.20000E+01 0.54000E+01 0.78708E+00 ARIEXC: peak, lower, upper, distance 139 0.20000E+01 0.48000E+01 0.80874E+00 ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.34000E+01 0.88210E+00 ARIEXC: peak, lower, upper, distance 148 0.19000E+01 0.41000E+01 0.87318E+00 ARIEXC: peak, lower, upper, distance 149 0.20000E+01 0.50000E+01 0.82256E+00 ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.80556E+00 ARIEXC: peak, lower, upper, distance 152 0.20000E+01 0.60000E+01 0.76499E+00 ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.81840E+00 ARIEXC: peak, lower, upper, distance 155 0.20000E+01 0.54000E+01 0.77431E+00 ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.52000E+01 0.86314E+00 ARIEXC: peak, lower, upper, distance 172 0.17000E+01 0.33000E+01 0.85651E+00 ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.90498E+00 ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.84370E+00 ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.81959E+00 ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.86441E+00 ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80845E+00 ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.77516E+00 ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.77986E+00 ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83592E+00 ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84873E+00 ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.81672E+00 ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.89552E+00 ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.80214E+00 ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.82032E+00 ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83562E+00 ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.85408E+00 ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.86516E+00 ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.79328E+00 ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.83955E+00 ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.80929E+00 ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83509E+00 ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.81643E+00 ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.80125E+00 ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.83553E+00 ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.76816E+00 ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.85319E+00 ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.86820E+00 ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.79724E+00 ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.73958E+00 ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.82723E+00 ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78231E+00 ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.80164E+00 ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.88212E+00 ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.79964E+00 ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.80719E+00 ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.78105E+00 ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76344E+00 ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.81247E+00 ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.75578E+00 ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.77477E+00 ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.79342E+00 ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.74746E+00 ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74183E+00 ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.82205E+00 ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78848E+00 ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.86270E+00 ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.77147E+00 ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.77133E+00 ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.77014E+00 ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.76739E+00 ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.84181E+00 ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81399E+00 ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.77709E+00 ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88822E+00 ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.85519E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87964E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81972E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74143E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.83658E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74555E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.76826E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.82956E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.86623E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.76608E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78941E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.78900E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.81263E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.79367E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.75459E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78240E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.82382E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.77363E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.73966E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.75432E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86078E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86171E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81090E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85403E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.79816E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85416E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.85516E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83070E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.77586E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.83988E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78629E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.78558E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86151E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76180E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.82537E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.70667E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.82293E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86081E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.81207E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.87786E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83737E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79553E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.76366E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.82725E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84496E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.85484E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79437E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.85029E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_112.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HG1 ) OR ( segid "A " and resid 13 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 13.0000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_5.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_5.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_5.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 456.372, 7.57582, 63.7177, 19.1599, 259.146, 79.8436, 0, 24.0616, 2.86813, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 3.032154E-03,0.529344,0.541509,42.9025,2.455065E-02,0.885791,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 1, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:17:10 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -6.248 -3.268 -11.499 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -7.244 -4.238 -12.574 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_5.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_5.float opened. ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HB1 ) OR ( segid "A " and resid 6 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HG1 ) OR ( segid "B " and resid 48 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.88081E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.84608E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86523E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90982E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.76896E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.75074E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83208E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.86014E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83374E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87059E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.86470E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.83429E+00 ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.88075E+00 ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.87049E+00 ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.79869E+00 ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79998E+00 ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83558E+00 ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.82626E+00 ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83180E+00 ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.83953E+00 ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87843E+00 ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.86124E+00 ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82010E+00 ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87168E+00 ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.85180E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.79008E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83386E+00 ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.84750E+00 ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.86639E+00 ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.85829E+00 ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.85719E+00 ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.79661E+00 ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.83698E+00 ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83189E+00 ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87831E+00 ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77347E+00 ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.83161E+00 ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83539E+00 ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83170E+00 ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.83191E+00 ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.87511E+00 ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83978E+00 ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.79263E+00 ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84203E+00 ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.85302E+00 ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.83351E+00 ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.86038E+00 ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.80038E+00 ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.85982E+00 ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.80724E+00 ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89684E+00 ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.86086E+00 ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.83183E+00 ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.77462E+00 ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.80555E+00 ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.87462E+00 ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.78162E+00 ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.84227E+00 ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.84998E+00 ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90878E+00 ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86971E+00 ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.76204E+00 ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.82524E+00 ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.79555E+00 ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.84866E+00 ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.79786E+00 ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.83294E+00 ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91046E+00 ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81189E+00 ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.84943E+00 ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91054E+00 ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.84425E+00 ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.78338E+00 ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.83672E+00 ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.83147E+00 ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.77888E+00 ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.83200E+00 ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.83196E+00 ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.86260E+00 ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.85379E+00 ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.83186E+00 ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.76449E+00 ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.83224E+00 ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91086E+00 ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.80468E+00 ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.88714E+00 ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.78287E+00 ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.53000E+01 0.77469E+00 ARIEXC: peak, lower, upper, distance 158 0.20000E+01 0.46000E+01 0.79889E+00 ARIEXC: peak, lower, upper, distance 163 0.18000E+01 0.38000E+01 0.80424E+00 ARIEXC: peak, lower, upper, distance 164 0.20000E+01 0.54000E+01 0.85449E+00 ARIEXC: peak, lower, upper, distance 167 0.16000E+01 0.26000E+01 0.91031E+00 ARIEXC: peak, lower, upper, distance 172 0.20000E+01 0.54000E+01 0.89089E+00 ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.80418E+00 ARIEXC: peak, lower, upper, 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0.16000E+01 0.28000E+01 0.87308E+00 ARIEXC: peak, lower, upper, distance 100 0.19000E+01 0.49000E+01 0.85732E+00 ARIEXC: peak, lower, upper, distance 101 0.19000E+01 0.60000E+01 0.77447E+00 ARIEXC: peak, lower, upper, distance 104 0.19000E+01 0.41000E+01 0.83610E+00 ARIEXC: peak, lower, upper, distance 105 0.18000E+01 0.36000E+01 0.84674E+00 ARIEXC: peak, lower, upper, distance 106 0.19000E+01 0.41000E+01 0.80519E+00 ARIEXC: peak, lower, upper, distance 107 0.20000E+01 0.60000E+01 0.78752E+00 ARIEXC: peak, lower, upper, distance 112 0.19000E+01 0.39000E+01 0.82656E+00 ARIEXC: peak, lower, upper, distance 127 0.19000E+01 0.45000E+01 0.82007E+00 ARIEXC: peak, lower, upper, distance 128 0.17000E+01 0.29000E+01 0.87168E+00 ARIEXC: peak, lower, upper, distance 129 0.20000E+01 0.54000E+01 0.79778E+00 ARIEXC: peak, lower, upper, distance 131 0.20000E+01 0.58000E+01 0.82716E+00 ARIEXC: peak, lower, upper, distance 132 0.20000E+01 0.50000E+01 0.85254E+00 ARIEXC: peak, lower, upper, distance 135 0.18000E+01 0.38000E+01 0.83539E+00 ARIEXC: peak, lower, upper, distance 136 0.18000E+01 0.38000E+01 0.85639E+00 ARIEXC: peak, lower, upper, distance 137 0.19000E+01 0.45000E+01 0.80379E+00 ARIEXC: peak, lower, upper, distance 138 0.20000E+01 0.54000E+01 0.78729E+00 ARIEXC: peak, lower, upper, distance 139 0.20000E+01 0.48000E+01 0.80418E+00 ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.34000E+01 0.84056E+00 ARIEXC: peak, lower, upper, distance 148 0.19000E+01 0.41000E+01 0.87758E+00 ARIEXC: peak, lower, upper, distance 149 0.20000E+01 0.50000E+01 0.82615E+00 ARIEXC: peak, lower, upper, distance 150 0.20000E+01 0.50000E+01 0.80434E+00 ARIEXC: peak, lower, upper, distance 152 0.20000E+01 0.60000E+01 0.76496E+00 ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.81522E+00 ARIEXC: peak, lower, upper, distance 155 0.20000E+01 0.54000E+01 0.77600E+00 ARIEXC: peak, lower, upper, distance 171 0.20000E+01 0.52000E+01 0.85313E+00 ARIEXC: peak, lower, upper, distance 172 0.17000E+01 0.33000E+01 0.85644E+00 ARIEXC: peak, lower, upper, distance 173 0.19000E+01 0.41000E+01 0.79780E+00 ARIEXC: peak, lower, upper, distance 176 0.19000E+01 0.41000E+01 0.83698E+00 ARIEXC: peak, lower, upper, distance 177 0.19000E+01 0.43000E+01 0.81934E+00 ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.86239E+00 ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80651E+00 ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.78438E+00 ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.78580E+00 ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83978E+00 ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84203E+00 ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.80272E+00 ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.90992E+00 ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.79648E+00 ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.82037E+00 ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83801E+00 ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.84255E+00 ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.83705E+00 ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.83922E+00 ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.86281E+00 ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.81616E+00 ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83526E+00 ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.78787E+00 ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.85026E+00 ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.83672E+00 ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.76824E+00 ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.84943E+00 ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.85180E+00 ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.80798E+00 ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.74225E+00 ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.80900E+00 ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78408E+00 ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.78913E+00 ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.86983E+00 ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.79871E+00 ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.79952E+00 ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.78002E+00 ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76311E+00 ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.80354E+00 ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.76693E+00 ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.79130E+00 ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.75967E+00 ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.74457E+00 ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74843E+00 ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81189E+00 ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.79030E+00 ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.82583E+00 ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.78473E+00 ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.80521E+00 ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76376E+00 ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.75904E+00 ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.85096E+00 ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81529E+00 ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.77369E+00 ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.89924E+00 ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.81401E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87820E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81950E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74174E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.84066E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74581E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.79671E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.84528E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.81930E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.76360E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.79838E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.78162E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.78670E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.80910E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.76852E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.77267E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.85864E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.85220E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.78015E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.87304E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86087E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86168E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.88000E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85417E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.81687E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85419E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.84707E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83327E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.85048E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.78269E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78582E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.75543E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86182E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76590E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.76021E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.75929E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.75083E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86075E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.78297E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.89231E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83339E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79470E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.79964E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.73351E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84535E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.84887E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.78167E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.80378E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_5.float opened. ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HB1 ) OR ( segid "A " and resid 6 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HG1 ) OR ( segid "B " and resid 48 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 14.0000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_101.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_101.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_101.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 497.013, 6.50089, 67.2764, 12.0963, 239.631, 67.4871, 0, 88.3626, 15.6584, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 2.808813E-03,0.543925,0.430264,41.9311,0.246291,2.06969,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 2, 2, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:32:34 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -12.877 -9.393 15.010 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -14.091 -8.464 14.144 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_101.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_101.float opened. ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87190E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80777E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86046E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90982E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77554E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.78515E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83136E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85939E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83374E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87052E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.88083E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.83852E+00 ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87733E+00 ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86220E+00 ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.79868E+00 ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79875E+00 ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83679E+00 ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.89937E+00 ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83131E+00 ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.83240E+00 ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87797E+00 ARIEXC: peak, lower, upper, distance 57 0.19000E+01 0.39000E+01 0.85884E+00 ARIEXC: peak, lower, upper, distance 58 0.20000E+01 0.48000E+01 0.82578E+00 ARIEXC: peak, lower, upper, distance 61 0.19000E+01 0.41000E+01 0.87180E+00 ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.83408E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78628E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83152E+00 ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.85986E+00 ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.83183E+00 ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.85649E+00 ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.87079E+00 ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.79483E+00 ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.83972E+00 ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83153E+00 ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.88069E+00 ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77344E+00 ARIEXC: peak, lower, upper, distance 75 0.19000E+01 0.45000E+01 0.83154E+00 ARIEXC: peak, lower, upper, distance 76 0.19000E+01 0.39000E+01 0.83518E+00 ARIEXC: peak, lower, upper, distance 77 0.18000E+01 0.38000E+01 0.83167E+00 ARIEXC: peak, lower, upper, distance 78 0.16000E+01 0.30000E+01 0.86367E+00 ARIEXC: peak, lower, upper, distance 79 0.17000E+01 0.31000E+01 0.88090E+00 ARIEXC: peak, lower, upper, distance 81 0.19000E+01 0.39000E+01 0.83520E+00 ARIEXC: peak, lower, upper, distance 83 0.20000E+01 0.50000E+01 0.78838E+00 ARIEXC: peak, lower, upper, distance 85 0.17000E+01 0.33000E+01 0.84683E+00 ARIEXC: peak, lower, upper, distance 87 0.19000E+01 0.43000E+01 0.80358E+00 ARIEXC: peak, lower, upper, distance 88 0.18000E+01 0.40000E+01 0.85316E+00 ARIEXC: peak, lower, upper, distance 89 0.18000E+01 0.40000E+01 0.86986E+00 ARIEXC: peak, lower, upper, distance 93 0.20000E+01 0.54000E+01 0.86700E+00 ARIEXC: peak, lower, upper, distance 94 0.18000E+01 0.36000E+01 0.85996E+00 ARIEXC: peak, lower, upper, distance 96 0.20000E+01 0.50000E+01 0.78523E+00 ARIEXC: peak, lower, upper, distance 97 0.17000E+01 0.33000E+01 0.89934E+00 ARIEXC: peak, lower, upper, distance 98 0.18000E+01 0.38000E+01 0.85982E+00 ARIEXC: peak, lower, upper, distance 99 0.19000E+01 0.41000E+01 0.86409E+00 ARIEXC: peak, lower, upper, distance 100 0.20000E+01 0.54000E+01 0.78127E+00 ARIEXC: peak, lower, upper, distance 101 0.20000E+01 0.52000E+01 0.83295E+00 ARIEXC: peak, lower, upper, distance 102 0.17000E+01 0.31000E+01 0.87687E+00 ARIEXC: peak, lower, upper, distance 103 0.20000E+01 0.56000E+01 0.80387E+00 ARIEXC: peak, lower, upper, distance 107 0.19000E+01 0.43000E+01 0.86862E+00 ARIEXC: peak, lower, upper, distance 108 0.20000E+01 0.60000E+01 0.83280E+00 ARIEXC: peak, lower, upper, distance 110 0.14000E+01 0.22000E+01 0.90911E+00 ARIEXC: peak, lower, upper, distance 112 0.18000E+01 0.40000E+01 0.86915E+00 ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.75806E+00 ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.82448E+00 ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.79562E+00 ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.87003E+00 ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.79737E+00 ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.86943E+00 ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91049E+00 ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81432E+00 ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.84641E+00 ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91046E+00 ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.80026E+00 ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.75352E+00 ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.83845E+00 ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.82799E+00 ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.77658E+00 ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.85979E+00 ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.86125E+00 ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.80417E+00 ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.83110E+00 ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.86305E+00 ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.82325E+00 ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.85070E+00 ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91078E+00 ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.82750E+00 ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.86430E+00 ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.77691E+00 ARIEXC: peak, lower, upper, distance 155 0.19000E+01 0.53000E+01 0.80035E+00 ARIEXC: peak, lower, upper, distance 158 0.20000E+01 0.46000E+01 0.84920E+00 ARIEXC: peak, lower, upper, distance 163 0.18000E+01 0.38000E+01 0.80650E+00 ARIEXC: peak, lower, upper, distance 164 0.20000E+01 0.54000E+01 0.85735E+00 ARIEXC: peak, lower, upper, distance 167 0.16000E+01 0.26000E+01 0.91002E+00 ARIEXC: peak, lower, upper, distance 172 0.20000E+01 0.54000E+01 0.84377E+00 ARIEXC: peak, lower, upper, distance 181 0.20000E+01 0.48000E+01 0.79525E+00 ARIEXC: peak, lower, upper, distance 184 0.20000E+01 0.52000E+01 0.77416E+00 ARIEXC: peak, lower, upper, distance 186 0.15000E+01 0.27000E+01 0.91008E+00 ARIEXC: peak, lower, upper, distance 188 0.19000E+01 0.43000E+01 0.85213E+00 ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.50000E+01 0.85764E+00 ARIEXC: peak, lower, upper, distance 190 0.18000E+01 0.36000E+01 0.85480E+00 ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.41000E+01 0.87550E+00 ARIEXC: peak, lower, upper, distance 195 0.14000E+01 0.22000E+01 0.91007E+00 ARIEXC: peak, lower, upper, distance 197 0.19000E+01 0.43000E+01 0.86220E+00 ARIEXC: peak, lower, upper, distance 199 0.20000E+01 0.60000E+01 0.79222E+00 ARIEXC: peak, lower, upper, distance 200 0.20000E+01 0.58000E+01 0.81337E+00 ARIEXC: peak, lower, upper, distance 201 0.20000E+01 0.54000E+01 0.80733E+00 ARIEXC: peak, lower, upper, distance 202 0.19000E+01 0.41000E+01 0.81967E+00 ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.48000E+01 0.86915E+00 ARIEXC: peak, lower, upper, distance 204 0.19000E+01 0.39000E+01 0.86775E+00 ARIEXC: peak, lower, upper, distance 205 0.18000E+01 0.40000E+01 0.83276E+00 ARIEXC: peak, lower, upper, distance 208 0.19000E+01 0.43000E+01 0.85544E+00 ARIEXC: peak, lower, upper, distance 209 0.19000E+01 0.41000E+01 0.83298E+00 ARIEXC: peak, lower, upper, distance 210 0.14000E+01 0.22000E+01 0.91032E+00 ARIEXC: peak, lower, upper, distance 211 0.19000E+01 0.47000E+01 0.90168E+00 ARIEXC: peak, lower, upper, distance 212 0.20000E+01 0.52000E+01 0.78308E+00 ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.83805E+00 ARIEXC: peak, lower, upper, distance 220 0.20000E+01 0.46000E+01 0.81111E+00 ARIEXC: peak, lower, upper, distance 221 0.20000E+01 0.50000E+01 0.87587E+00 ARIEXC: peak, lower, upper, distance 224 0.19000E+01 0.49000E+01 0.85233E+00 ARIEXC: peak, lower, upper, distance 228 0.19000E+01 0.47000E+01 0.81062E+00 ARIEXC: peak, lower, upper, distance 230 0.19000E+01 0.43000E+01 0.84676E+00 ARIEXC: peak, lower, upper, distance 234 0.20000E+01 0.60000E+01 0.80002E+00 ARIEXC: peak, lower, upper, distance 235 0.20000E+01 0.48000E+01 0.85121E+00 ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.79233E+00 ARIEXC: peak, lower, upper, distance 239 0.15000E+01 0.23000E+01 0.91004E+00 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0.81983E+00 ARIEXC: peak, lower, upper, distance 178 0.17000E+01 0.33000E+01 0.85480E+00 ARIEXC: peak, lower, upper, distance 179 0.19000E+01 0.49000E+01 0.80733E+00 ARIEXC: peak, lower, upper, distance 185 0.20000E+01 0.60000E+01 0.77643E+00 ARIEXC: peak, lower, upper, distance 186 0.20000E+01 0.60000E+01 0.77944E+00 ARIEXC: peak, lower, upper, distance 187 0.18000E+01 0.40000E+01 0.83520E+00 ARIEXC: peak, lower, upper, distance 188 0.16000E+01 0.30000E+01 0.84683E+00 ARIEXC: peak, lower, upper, distance 189 0.20000E+01 0.54000E+01 0.81245E+00 ARIEXC: peak, lower, upper, distance 190 0.17000E+01 0.31000E+01 0.81967E+00 ARIEXC: peak, lower, upper, distance 191 0.19000E+01 0.47000E+01 0.80862E+00 ARIEXC: peak, lower, upper, distance 192 0.18000E+01 0.38000E+01 0.90168E+00 ARIEXC: peak, lower, upper, distance 194 0.18000E+01 0.38000E+01 0.83766E+00 ARIEXC: peak, lower, upper, distance 197 0.20000E+01 0.52000E+01 0.76896E+00 ARIEXC: peak, lower, upper, distance 203 0.20000E+01 0.46000E+01 0.84379E+00 ARIEXC: peak, lower, upper, distance 204 0.20000E+01 0.48000E+01 0.80115E+00 ARIEXC: peak, lower, upper, distance 210 0.18000E+01 0.34000E+01 0.85179E+00 ARIEXC: peak, lower, upper, distance 213 0.20000E+01 0.56000E+01 0.80910E+00 ARIEXC: peak, lower, upper, distance 214 0.19000E+01 0.47000E+01 0.83523E+00 ARIEXC: peak, lower, upper, distance 215 0.20000E+01 0.54000E+01 0.80628E+00 ARIEXC: peak, lower, upper, distance 216 0.20000E+01 0.52000E+01 0.85190E+00 ARIEXC: peak, lower, upper, distance 222 0.18000E+01 0.34000E+01 0.83845E+00 ARIEXC: peak, lower, upper, distance 223 0.20000E+01 0.60000E+01 0.76777E+00 ARIEXC: peak, lower, upper, distance 225 0.18000E+01 0.34000E+01 0.84641E+00 ARIEXC: peak, lower, upper, distance 232 0.18000E+01 0.36000E+01 0.83408E+00 ARIEXC: peak, lower, upper, distance 233 0.19000E+01 0.49000E+01 0.76735E+00 ARIEXC: peak, lower, upper, distance 236 0.20000E+01 0.60000E+01 0.74139E+00 ARIEXC: peak, lower, upper, distance 239 0.20000E+01 0.60000E+01 0.81144E+00 ARIEXC: peak, lower, upper, distance 241 0.20000E+01 0.60000E+01 0.78324E+00 ARIEXC: peak, lower, upper, distance 242 0.20000E+01 0.60000E+01 0.80538E+00 ARIEXC: peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.87989E+00 ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.81062E+00 ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.81345E+00 ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.77902E+00 ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.76702E+00 ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.80321E+00 ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.77167E+00 ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.78642E+00 ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.75648E+00 ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.75235E+00 ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74174E+00 ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81432E+00 ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.77722E+00 ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.85764E+00 ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.77366E+00 ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.77885E+00 ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76214E+00 ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.75699E+00 ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.80515E+00 ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81524E+00 ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.76783E+00 ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88074E+00 ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.85933E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87893E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.80509E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74096E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.83606E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.80520E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.78878E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.80277E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.82683E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.77882E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78218E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.80387E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.78196E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.82716E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.78953E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.77651E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.89100E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.86686E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74560E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.75801E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86072E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86187E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81872E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85344E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.84741E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85455E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.83452E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.84571E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.87800E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.79674E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.80480E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.74944E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86127E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.74158E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.77040E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.77104E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.78745E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86073E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.76047E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.80552E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84730E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80660E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.79698E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.81481E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84485E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.77696E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.76991E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78115E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_101.float opened. ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 15.0000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_98.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_98.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_98.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 581.222, 12.3436, 68.7731, 10.8646, 242.709, 109.484, 0, 130.031, 7.01666, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 3.870409E-03,0.549942,0.407771,43.3729,0.175892,1.38547,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 3, 2, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:32:12 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 14.366 11.943 0.803 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 15.306 12.963 1.882 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_98.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_98.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HD1 ) OR ( segid "A " and resid 7 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.85945E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80415E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86207E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90987E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.78977E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.81100E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.85983E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.83132E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.87001E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.83339E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.87714E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.84213E+00 ARIEXC: peak, lower, upper, distance 34 0.16000E+01 0.30000E+01 0.87927E+00 ARIEXC: peak, lower, upper, distance 36 0.18000E+01 0.40000E+01 0.86693E+00 ARIEXC: peak, lower, upper, distance 38 0.19000E+01 0.47000E+01 0.84499E+00 ARIEXC: peak, lower, upper, distance 39 0.18000E+01 0.38000E+01 0.79882E+00 ARIEXC: peak, lower, upper, distance 40 0.19000E+01 0.47000E+01 0.83601E+00 ARIEXC: peak, lower, upper, distance 41 0.17000E+01 0.31000E+01 0.82652E+00 ARIEXC: peak, lower, upper, distance 42 0.19000E+01 0.45000E+01 0.83148E+00 ARIEXC: peak, lower, upper, distance 45 0.20000E+01 0.56000E+01 0.86990E+00 ARIEXC: peak, lower, upper, distance 56 0.19000E+01 0.43000E+01 0.87156E+00 ARIEXC: peak, lower, upper, distance 57 0.19000E+01 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ARIEXC: peak, lower, upper, distance 113 0.20000E+01 0.52000E+01 0.75918E+00 ARIEXC: peak, lower, upper, distance 115 0.20000E+01 0.50000E+01 0.84713E+00 ARIEXC: peak, lower, upper, distance 116 0.20000E+01 0.60000E+01 0.82021E+00 ARIEXC: peak, lower, upper, distance 120 0.17000E+01 0.33000E+01 0.86846E+00 ARIEXC: peak, lower, upper, distance 122 0.20000E+01 0.60000E+01 0.83724E+00 ARIEXC: peak, lower, upper, distance 124 0.18000E+01 0.38000E+01 0.86812E+00 ARIEXC: peak, lower, upper, distance 126 0.16000E+01 0.26000E+01 0.91102E+00 ARIEXC: peak, lower, upper, distance 130 0.20000E+01 0.54000E+01 0.81326E+00 ARIEXC: peak, lower, upper, distance 131 0.19000E+01 0.41000E+01 0.86597E+00 ARIEXC: peak, lower, upper, distance 132 0.16000E+01 0.28000E+01 0.91025E+00 ARIEXC: peak, lower, upper, distance 133 0.20000E+01 0.56000E+01 0.82619E+00 ARIEXC: peak, lower, upper, distance 134 0.20000E+01 0.60000E+01 0.77511E+00 ARIEXC: peak, lower, upper, distance 136 0.19000E+01 0.41000E+01 0.83588E+00 ARIEXC: peak, lower, upper, distance 137 0.20000E+01 0.52000E+01 0.83244E+00 ARIEXC: peak, lower, upper, distance 139 0.19000E+01 0.47000E+01 0.77404E+00 ARIEXC: peak, lower, upper, distance 140 0.18000E+01 0.38000E+01 0.83218E+00 ARIEXC: peak, lower, upper, distance 141 0.18000E+01 0.36000E+01 0.83192E+00 ARIEXC: peak, lower, upper, distance 142 0.19000E+01 0.43000E+01 0.82688E+00 ARIEXC: peak, lower, upper, distance 143 0.20000E+01 0.46000E+01 0.83416E+00 ARIEXC: peak, lower, upper, distance 144 0.18000E+01 0.36000E+01 0.86095E+00 ARIEXC: peak, lower, upper, distance 145 0.19000E+01 0.51000E+01 0.77455E+00 ARIEXC: peak, lower, upper, distance 147 0.19000E+01 0.47000E+01 0.86312E+00 ARIEXC: peak, lower, upper, distance 150 0.15000E+01 0.25000E+01 0.91076E+00 ARIEXC: peak, lower, upper, distance 151 0.20000E+01 0.54000E+01 0.85452E+00 ARIEXC: peak, lower, upper, distance 152 0.18000E+01 0.36000E+01 0.89202E+00 ARIEXC: peak, lower, upper, distance 154 0.20000E+01 0.50000E+01 0.79314E+00 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peak, lower, upper, distance 243 0.20000E+01 0.60000E+01 0.86166E+00 ARIEXC: peak, lower, upper, distance 244 0.20000E+01 0.60000E+01 0.79565E+00 ARIEXC: peak, lower, upper, distance 245 0.20000E+01 0.50000E+01 0.80317E+00 ARIEXC: peak, lower, upper, distance 253 0.19000E+01 0.60000E+01 0.77571E+00 ARIEXC: peak, lower, upper, distance 254 0.20000E+01 0.56000E+01 0.75597E+00 ARIEXC: peak, lower, upper, distance 255 0.20000E+01 0.60000E+01 0.79509E+00 ARIEXC: peak, lower, upper, distance 256 0.19000E+01 0.60000E+01 0.75757E+00 ARIEXC: peak, lower, upper, distance 257 0.20000E+01 0.58000E+01 0.78500E+00 ARIEXC: peak, lower, upper, distance 258 0.19000E+01 0.60000E+01 0.80093E+00 ARIEXC: peak, lower, upper, distance 259 0.19000E+01 0.60000E+01 0.75022E+00 ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74169E+00 ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81326E+00 ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78433E+00 ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.85411E+00 ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.76909E+00 ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.80121E+00 ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76205E+00 ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.75582E+00 ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.82590E+00 ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.79802E+00 ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.72195E+00 ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.88319E+00 ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.84137E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87906E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81613E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.76188E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.87234E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.75676E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.79211E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.84357E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.84704E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.76584E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78980E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.78024E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.78322E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.79524E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.81311E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78421E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.81104E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.75597E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.76408E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74867E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86078E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86172E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.83464E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85358E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.84875E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85440E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.87768E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.82248E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.76373E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.82047E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78650E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.74583E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86133E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.74622E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.80672E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.70100E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.83672E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86083E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.84268E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.85500E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83533E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79508E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.81343E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.76108E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84490E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.82231E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.76426E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78845E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_98.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HD1 ) OR ( segid "A " and resid 7 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH21) OR ( segid "A " and resid 17 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 16.0000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_122.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_122.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_122.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 678.038, 1.712, 292.087, 133.753, 221.133, 28.374, 0, 0.745377, 0.23327, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.441413E-03,1.13335,1.43074,41.4857,4.324247E-03,0.252616,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:35:58 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -13.381 -12.090 -7.329 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -12.353 -12.640 -6.014 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_122.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_122.float opened. ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 18 and name HA1 ) OR ( segid "A " and resid 18 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87547E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80786E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86181E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90985E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 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259 0.19000E+01 0.60000E+01 0.74952E+00 ARIEXC: peak, lower, upper, distance 262 0.18000E+01 0.60000E+01 0.74142E+00 ARIEXC: peak, lower, upper, distance 270 0.20000E+01 0.60000E+01 0.81485E+00 ARIEXC: peak, lower, upper, distance 275 0.19000E+01 0.60000E+01 0.78596E+00 ARIEXC: peak, lower, upper, distance 276 0.20000E+01 0.56000E+01 0.85870E+00 ARIEXC: peak, lower, upper, distance 277 0.19000E+01 0.55000E+01 0.77099E+00 ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.76583E+00 ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76416E+00 ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.76586E+00 ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.85461E+00 ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81238E+00 ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.75636E+00 ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.87922E+00 ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.84638E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.88011E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.81713E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74198E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.84197E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74599E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.76566E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.81609E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.83705E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.77078E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.77854E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.80045E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.79034E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.78877E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.76831E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78054E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.89117E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.81173E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74107E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74859E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86090E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86174E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.85365E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85407E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.85666E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85416E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.85234E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83196E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.78216E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.85028E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78713E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.79120E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86184E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76915E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.79323E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.75499E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.77470E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86066E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.80151E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.85931E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84255E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79735E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.77020E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.82435E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84471E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.78424E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.75198E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.81525E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_122.float opened. ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HB1 ) OR ( segid "A " and resid 11 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 18 and name HA1 ) OR ( segid "A " and resid 18 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HE1 ) OR ( segid "A " and resid 28 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HB1 ) OR ( segid "B " and resid 51 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HE1 ) OR ( segid "B " and resid 51 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 17.0000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_138.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_138.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_138.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 690.555, 1.80355, 291.544, 137.094, 221.974, 34.0786, 0, 1.34271, 2.7193, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.479452E-03,1.1323,1.4485,42.0801,5.838485E-03,0.862502,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 1, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:38:36 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -14.831 -6.188 2.389 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -13.269 -5.841 1.664 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_138.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_138.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.88057E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80654E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86257E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90982E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77675E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.83435E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.85806E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.86341E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83402E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87087E+00 ARIEXC: peak, lower, upper, 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0.19000E+01 0.41000E+01 0.87151E+00 ARIEXC: peak, lower, upper, distance 62 0.19000E+01 0.45000E+01 0.83370E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.60000E+01 0.78672E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.85811E+00 ARIEXC: peak, lower, upper, distance 65 0.19000E+01 0.41000E+01 0.83163E+00 ARIEXC: peak, lower, upper, distance 66 0.19000E+01 0.43000E+01 0.83402E+00 ARIEXC: peak, lower, upper, distance 68 0.17000E+01 0.31000E+01 0.83165E+00 ARIEXC: peak, lower, upper, distance 69 0.17000E+01 0.35000E+01 0.83525E+00 ARIEXC: peak, lower, upper, distance 70 0.20000E+01 0.52000E+01 0.80738E+00 ARIEXC: peak, lower, upper, distance 71 0.19000E+01 0.45000E+01 0.84334E+00 ARIEXC: peak, lower, upper, distance 72 0.19000E+01 0.45000E+01 0.83159E+00 ARIEXC: peak, lower, upper, distance 73 0.19000E+01 0.45000E+01 0.87991E+00 ARIEXC: peak, lower, upper, distance 74 0.20000E+01 0.60000E+01 0.77460E+00 ARIEXC: peak, lower, upper, distance 75 0.19000E+01 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0.77710E+00 ARIEXC: peak, lower, upper, distance 278 0.19000E+01 0.60000E+01 0.76344E+00 ARIEXC: peak, lower, upper, distance 284 0.20000E+01 0.50000E+01 0.76254E+00 ARIEXC: peak, lower, upper, distance 289 0.20000E+01 0.60000E+01 0.76235E+00 ARIEXC: peak, lower, upper, distance 291 0.20000E+01 0.60000E+01 0.80907E+00 ARIEXC: peak, lower, upper, distance 292 0.20000E+01 0.56000E+01 0.81380E+00 ARIEXC: peak, lower, upper, distance 295 0.19000E+01 0.60000E+01 0.75726E+00 ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.87719E+00 ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.84950E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.88012E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.80813E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74397E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.87211E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74482E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.76962E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.79919E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.87044E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.76041E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.79207E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.79914E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.81283E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.82802E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.77013E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78244E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.89099E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.76718E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.75366E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.77864E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86086E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86169E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81457E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85424E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.79814E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85415E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.85881E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83010E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.78377E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.85001E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.78172E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.75867E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86160E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.76500E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.83187E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.70230E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.78011E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86085E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.78172E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.84404E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84573E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79961E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.80273E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.77066E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84480E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.87501E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79082E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.79009E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_138.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HG1 ) OR ( segid "A " and resid 17 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HB1 ) OR ( segid "A " and resid 28 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HB1 ) OR ( segid "A " and resid 34 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HB1 ) OR ( segid "A " and resid 35 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 18.0000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_58.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_58.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_58.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 694.359, 2.10025, 295.239, 133.116, 227.519, 34.8407, 0, 1.2131, 0.331266, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.596513E-03,1.13945,1.42733,42.1825,5.523077E-03,0.301037,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:25:43 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -17.179 -4.895 -8.240 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -18.821 -4.275 -8.146 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_58.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_58.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 25 and name HB1 ) OR ( segid "A " and resid 25 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87115E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80685E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 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0.19000E+01 0.60000E+01 0.75125E+00 ARIEXC: peak, lower, upper, distance 298 0.17000E+01 0.31000E+01 0.89983E+00 ARIEXC: peak, lower, upper, distance 299 0.19000E+01 0.39000E+01 0.86560E+00 ARIEXC: peak, lower, upper, distance 301 0.19000E+01 0.47000E+01 0.87920E+00 ARIEXC: peak, lower, upper, distance 302 0.20000E+01 0.56000E+01 0.80899E+00 ARIEXC: peak, lower, upper, distance 303 0.19000E+01 0.60000E+01 0.74435E+00 ARIEXC: peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.87256E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.74591E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.77511E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.82953E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.83092E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.78871E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.77494E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.79286E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.78039E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.78991E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.75957E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.78468E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.88246E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.79598E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74020E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74909E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86093E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86176E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.81224E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85431E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.85548E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85423E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.84506E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.83841E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.78729E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.86046E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.79523E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.75698E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86178E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.75238E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.75577E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.77114E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.76096E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86066E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.80849E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.85501E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.79674E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.84115E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.79145E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.75678E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84474E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.85707E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.80146E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78651E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_58.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 2 and name HB1 ) OR ( segid "A " and resid 2 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HB1 ) OR ( segid "A " and resid 12 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 25 and name HB1 ) OR ( segid "A " and resid 25 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 33 and name HB1 ) OR ( segid "A " and resid 33 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HG1 ) OR ( segid "A " and resid 37 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HD11) OR ( segid "B " and resid 42 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HB1 ) OR ( segid "B " and resid 47 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HG1 ) OR ( segid "B " and resid 51 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 19.0000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_29.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_29.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_29.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 694.978, 2.06539, 293.982, 135.123, 226.908, 34.383, 0, 1.93666, 0.579678, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.583205E-03,1.13702,1.43805,42.1042,6.993126E-03,0.398222,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:21:03 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -18.314 2.705 -0.952 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -18.998 3.972 -1.960 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_29.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_29.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87015E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.83421E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86371E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90982E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.76962E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.75863E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.86072E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.86069E+00 ARIEXC: peak, lower, upper, distance 27 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peak, lower, upper, distance 305 0.20000E+01 0.60000E+01 0.83532E+00 ARIEXC: peak, lower, upper, distance 315 0.20000E+01 0.58000E+01 0.83275E+00 ARIEXC: peak, lower, upper, distance 318 0.20000E+01 0.60000E+01 0.77709E+00 ARIEXC: peak, lower, upper, distance 320 0.19000E+01 0.60000E+01 0.80327E+00 ARIEXC: peak, lower, upper, distance 328 0.19000E+01 0.60000E+01 0.82923E+00 ARIEXC: peak, lower, upper, distance 330 0.19000E+01 0.60000E+01 0.75914E+00 ARIEXC: peak, lower, upper, distance 335 0.19000E+01 0.60000E+01 0.78535E+00 ARIEXC: peak, lower, upper, distance 336 0.20000E+01 0.60000E+01 0.79756E+00 ARIEXC: peak, lower, upper, distance 346 0.18000E+01 0.60000E+01 0.77129E+00 ARIEXC: peak, lower, upper, distance 356 0.20000E+01 0.60000E+01 0.79192E+00 ARIEXC: peak, lower, upper, distance 357 0.20000E+01 0.60000E+01 0.77329E+00 ARIEXC: peak, lower, upper, distance 359 0.19000E+01 0.60000E+01 0.79362E+00 ARIEXC: peak, lower, upper, distance 360 0.20000E+01 0.58000E+01 0.88610E+00 ARIEXC: peak, lower, upper, distance 3100 0.20000E+01 0.60000E+01 0.77056E+00 ARIEXC: peak, lower, upper, distance 2830 0.90000E+00 0.60000E+01 0.74438E+00 ARIEXC: peak, lower, upper, distance 2840 0.19000E+01 0.47000E+01 0.74975E+00 ARIEXC: peak, lower, upper, distance 1 0.18000E+01 0.40000E+01 0.86083E+00 ARIEXC: peak, lower, upper, distance 4 0.17000E+01 0.33000E+01 0.86173E+00 ARIEXC: peak, lower, upper, distance 13 0.20000E+01 0.54000E+01 0.86898E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.45000E+01 0.85409E+00 ARIEXC: peak, lower, upper, distance 31 0.20000E+01 0.52000E+01 0.85312E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.43000E+01 0.85420E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.54000E+01 0.84971E+00 ARIEXC: peak, lower, upper, distance 34 0.20000E+01 0.46000E+01 0.84491E+00 ARIEXC: peak, lower, upper, distance 35 0.20000E+01 0.46000E+01 0.79744E+00 ARIEXC: peak, lower, upper, distance 36 0.19000E+01 0.60000E+01 0.87936E+00 ARIEXC: peak, lower, upper, distance 37 0.20000E+01 0.46000E+01 0.80500E+00 ARIEXC: peak, lower, upper, distance 38 0.20000E+01 0.58000E+01 0.74435E+00 ARIEXC: peak, lower, upper, distance 41 0.19000E+01 0.47000E+01 0.86171E+00 ARIEXC: peak, lower, upper, distance 43 0.19000E+01 0.49000E+01 0.74242E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.82217E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.76604E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.86517E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86069E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.81424E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.87418E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.83644E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.79534E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.81928E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.77834E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84476E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.85855E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79624E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.78110E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_29.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 3 and name HB1 ) OR ( segid "A " and resid 3 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HB1 ) OR ( segid "A " and resid 7 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HB1 ) OR ( segid "A " and resid 8 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HG1 ) OR ( segid "A " and resid 8 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 8 and name HD1 ) OR ( segid "A " and resid 8 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 11 and name HG1 ) OR ( segid "A " and resid 11 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HD1 ) OR ( segid "A " and resid 13 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HE1 ) OR ( segid "A " and resid 13 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 16 and name HB1 ) OR ( segid "A " and resid 16 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HH11) OR ( segid "A " and resid 17 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HG1 ) OR ( segid "A " and resid 19 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH11) OR ( segid "A " and resid 19 and name HH12)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 20 and name HB1 ) OR ( segid "A " and resid 20 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 23 and name HG11) OR ( segid "A " and resid 23 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 24 and name HB1 ) OR ( segid "A " and resid 24 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HG1 ) OR ( segid "A " and resid 28 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HG1 ) OR ( segid "A " and resid 34 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HE1 ) OR ( segid "A " and resid 34 and name HE2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HB1 ) OR ( segid "A " and resid 38 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HB1 ) OR ( segid "B " and resid 41 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HB1 ) OR ( segid "B " and resid 44 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HG1 ) OR ( segid "B " and resid 44 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 44 and name HD1 ) OR ( segid "B " and resid 44 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HD1 ) OR ( segid "B " and resid 47 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HB1 ) OR ( segid "B " and resid 52 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 20.0000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as true CNSsolve> evaluate ($file = $filenames.bestfile_$count) EVALUATE: symbol $FILE set to "PREVIT:wwsp2_15_148.pdb" (string) CNSsolve> display $file PREVIT:wwsp2_15_148.pdb CNSsolve> coor init end COOR: selected main coordinates initialized CNSsolve> if ($file ne "") then NEXTCD: condition evaluated as true CNSsolve> coor @@$file ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_148.pdb opened. COOR>REMARK FILENAME="/usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2" COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,dihe,vdw,elec,noe,cdih,coup,sani,dani,vean COOR>REMARK energies: 696.903, 2.29019, 294.843, 134.107, 233.243, 30.487, 0, 1.62371, 0.310294, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,dihe,noe,cdih,coup,sani,dani,vean COOR>REMARK rms-dev.: 1.667142E-03,1.13868,1.43263,41.946,6.412224E-03,0.291353,0,0,0, 0 COOR>REMARK =============================================================== COOR>REMARK noe,cdih,coup,sani,dani,vean COOR>REMARK >0.3,>5,>1,>0,>5 COOR>REMARK violations.: 0, 0, 0, 0, 0, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Sep-2015 12:40:11 created by user: fkieken COOR>REMARK VERSION:1.1 COOR>ATOM 1 HA1 GLY 1 -18.953 -5.034 12.921 1.00 0.00 A COOR>ATOM 2 HA2 GLY 1 -20.264 -4.252 12.050 1.00 0.00 A CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") EVALUATE: symbol $FLOATFILE set to "PREVIT:wwsp2_15_148.float" (string) CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) MISCOM: file exists EVALUATE: symbol $QFLOATFILE set to TRUE (logical) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_148.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> aria ARIA> analyse_restraints aver end DISACC: accumulating distance matrix with dimension 337 AMBVAC: read in 860 distances in mode ACCU ARIA> countvio threshold $Iterations.violtoler end ARIEXC: peak, lower, upper, distance 2 0.16000E+01 0.28000E+01 0.87066E+00 ARIEXC: peak, lower, upper, distance 15 0.19000E+01 0.43000E+01 0.80546E+00 ARIEXC: peak, lower, upper, distance 16 0.19000E+01 0.41000E+01 0.86029E+00 ARIEXC: peak, lower, upper, distance 17 0.16000E+01 0.26000E+01 0.90977E+00 ARIEXC: peak, lower, upper, distance 18 0.20000E+01 0.48000E+01 0.77416E+00 ARIEXC: peak, lower, upper, distance 19 0.19000E+01 0.45000E+01 0.75771E+00 ARIEXC: peak, lower, upper, distance 20 0.19000E+01 0.39000E+01 0.83140E+00 ARIEXC: peak, lower, upper, distance 25 0.19000E+01 0.43000E+01 0.85999E+00 ARIEXC: peak, lower, upper, distance 27 0.18000E+01 0.36000E+01 0.83386E+00 ARIEXC: peak, lower, upper, distance 28 0.19000E+01 0.49000E+01 0.87062E+00 ARIEXC: peak, lower, upper, distance 32 0.19000E+01 0.45000E+01 0.88030E+00 ARIEXC: peak, lower, upper, distance 33 0.20000E+01 0.44000E+01 0.87302E+00 ARIEXC: peak, lower, 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0.49000E+01 0.75954E+00 ARIEXC: peak, lower, upper, distance 44 0.19000E+01 0.53000E+01 0.76862E+00 ARIEXC: peak, lower, upper, distance 49 0.20000E+01 0.60000E+01 0.77562E+00 ARIEXC: peak, lower, upper, distance 57 0.20000E+01 0.50000E+01 0.77265E+00 ARIEXC: peak, lower, upper, distance 58 0.19000E+01 0.41000E+01 0.86065E+00 ARIEXC: peak, lower, upper, distance 62 0.20000E+01 0.56000E+01 0.76254E+00 ARIEXC: peak, lower, upper, distance 63 0.19000E+01 0.49000E+01 0.81294E+00 ARIEXC: peak, lower, upper, distance 64 0.20000E+01 0.50000E+01 0.84797E+00 ARIEXC: peak, lower, upper, distance 66 0.20000E+01 0.60000E+01 0.80598E+00 ARIEXC: peak, lower, upper, distance 67 0.20000E+01 0.56000E+01 0.77723E+00 ARIEXC: peak, lower, upper, distance 75 0.20000E+01 0.54000E+01 0.76412E+00 ARIEXC: peak, lower, upper, distance 76 0.17000E+01 0.29000E+01 0.84479E+00 ARIEXC: peak, lower, upper, distance 79 0.20000E+01 0.60000E+01 0.87472E+00 ARIEXC: peak, lower, upper, distance 84 0.20000E+01 0.54000E+01 0.79146E+00 ARIEXC: peak, lower, upper, distance 970 0.18000E+01 0.38000E+01 0.86261E+00 COUNTV: 456 violations above 0.10000 ARIA> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if NEXTCD: condition evaluated as true ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/wwsp2_15_148.float opened. ARIA> REVE ((segid "A " and resid 1 and name HA1 ) OR ( segid "A " and resid 1 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 4 and name HB1 ) OR ( segid "A " and resid 4 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 5 and name HA1 ) OR ( segid "A " and resid 5 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 6 and name HD11) OR ( segid "A " and resid 6 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 7 and name HG1 ) OR ( segid "A " and resid 7 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 9 and name HA1 ) OR ( segid "A " and resid 9 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 12 and name HG1 ) OR ( segid "A " and resid 12 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 13 and name HB1 ) OR ( segid "A " and resid 13 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HB1 ) OR ( segid "A " and resid 14 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HG1 ) OR ( segid "A " and resid 14 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 14 and name HE21) OR ( segid "A " and resid 14 and name HE22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 15 and name HB1 ) OR ( segid "A " and resid 15 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 17 and name HD1 ) OR ( segid "A " and resid 17 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HB1 ) OR ( segid "A " and resid 19 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HD1 ) OR ( segid "A " and resid 19 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 19 and name HH21) OR ( segid "A " and resid 19 and name HH22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 21 and name HB1 ) OR ( segid "A " and resid 21 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 22 and name HB1 ) OR ( segid "A " and resid 22 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 26 and name HD21) OR ( segid "A " and resid 26 and name HD22)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 27 and name HB1 ) OR ( segid "A " and resid 27 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 28 and name HD1 ) OR ( segid "A " and resid 28 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 32 and name HB1 ) OR ( segid "A " and resid 32 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 34 and name HD1 ) OR ( segid "A " and resid 34 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HG1 ) OR ( segid "A " and resid 35 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 35 and name HD1 ) OR ( segid "A " and resid 35 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 37 and name HB1 ) OR ( segid "A " and resid 37 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 38 and name HG1 ) OR ( segid "A " and resid 38 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "A " and resid 39 and name HB1 ) OR ( segid "A " and resid 39 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HG1 ) OR ( segid "B " and resid 41 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 41 and name HD1 ) OR ( segid "B " and resid 41 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 42 and name HB1 ) OR ( segid "B " and resid 42 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HB1 ) OR ( segid "B " and resid 45 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 45 and name HG1 ) OR ( segid "B " and resid 45 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 47 and name HG1 ) OR ( segid "B " and resid 47 and name HG2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HB1 ) OR ( segid "B " and resid 48 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 48 and name HD1 ) OR ( segid "B " and resid 48 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 49 and name HA1 ) OR ( segid "B " and resid 49 and name HA2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 50 and name HB1 ) OR ( segid "B " and resid 50 and name HB2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 51 and name HD1 ) OR ( segid "B " and resid 51 and name HD2 )) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 52 and name HD11) OR ( segid "B " and resid 52 and name HD21)) SELRPN: 2 atoms have been selected out of 811 ARIA> REVE ((segid "B " and resid 53 and name HG11) OR ( segid "B " and resid 53 and name HG21)) SELRPN: 2 atoms have been selected out of 811 ARIA> end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) EVALUATE: symbol $COUNT set to 21.0000 (real) CNSsolve>end loop main CNSsolve>while ($count le $Iterations.Assignstruct) loop main NEXTCD: condition evaluated as false CNSsolve> evaluate ($file = $filenames.bestfile_$count) CNSsolve> display $file CNSsolve> coor init end CNSsolve> if ($file ne "") then CNSsolve> coor @@$file CNSsolve> eval ($floatfile = $file - ".pdb" + ".float") CNSsolve> fileexist $floatfile end eval ($qfloatfile = $result) CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if CNSsolve> aria CNSsolve> analyse_restraints aver end CNSsolve> countvio threshold $Iterations.violtoler end CNSsolve> end CNSsolve> if ($qfloatfile eq true) then aria @@$floatfile end end if CNSsolve> end if CNSsolve> evaluate ($count=$count+1) CNSsolve>end loop main CNSsolve> CNSsolve>! list violated restraints CNSsolve>aria countvio list DIST $Iterations.violratio end end CNSsolve>! compare noe tables and remove double entries CNSsolve>aria analyse_restraints cutoff 1000 level 1.01 check * end end Duplicate restraint removed (2): 1 1 566 92 Duplicate restraint removed (2): 2 1 646 193 Duplicate restraint removed (2): 3 2 552 74 Duplicate restraint removed (2): 4 3 759 342 Duplicate restraint removed (2): 5 4 538 58 Duplicate restraint removed (2): 11 15 570 97 Duplicate restraint removed (2): 20 29 634 180 Duplicate restraint removed (1): 24 34 530 48 Duplicate restraint removed (2): 35 46 537 55 Duplicate restraint removed (2): 37 50 813 52 Duplicate restraint removed (2): 41 55 636 183 Duplicate restraint removed (2): 42 56 503 12 Duplicate restraint removed (1): 45 59 788 13 Duplicate restraint removed (1): 46 61 596 128 Duplicate restraint removed (1): 47 62 671 232 Duplicate restraint removed (1): 52 67 549 70 Duplicate restraint removed (1): 56 71 630 176 Duplicate restraint removed (2): 61 76 602 135 Duplicate restraint removed (2): 65 80 743 319 Duplicate restraint removed (2): 66 81 640 187 Duplicate restraint removed (1): 68 85 641 188 Duplicate restraint removed (2): 83 102 558 82 Duplicate restraint removed (2): 84 103 755 336 Duplicate restraint removed (1): 85 104 531 49 Duplicate restraint removed (1): 100 129 619 158 Duplicate restraint removed (2): 101 130 705 270 Duplicate restraint removed (1): 102 131 668 225 Duplicate restraint removed (1): 106 136 666 222 Duplicate restraint removed (2): 107 137 546 67 Duplicate restraint removed (2): 124 164 540 60 Duplicate restraint removed (2): 125 165 541 61 Duplicate restraint removed (1): 126 166 837 84 Duplicate restraint removed (2): 129 170 624 164 Duplicate restraint removed (2): 135 181 606 139 Duplicate restraint removed (2): 140 189 709 276 Duplicate restraint removed (1): 141 190 632 178 Duplicate restraint removed (2): 142 191 610 146 Duplicate restraint removed (2): 143 192 620 159 Duplicate restraint removed (1): 144 193 728 299 Duplicate restraint removed (1): 147 198 659 215 Duplicate restraint removed (2): 148 199 690 252 Duplicate restraint removed (2): 149 200 611 147 Duplicate restraint removed (1): 150 201 633 179 Duplicate restraint removed (1): 151 202 643 190 Duplicate restraint removed (1): 158 211 645 192 Duplicate restraint removed (2): 162 217 555 78 Duplicate restraint removed (2): 164 221 504 13 Duplicate restraint removed (2): 166 228 682 244 Duplicate restraint removed (2): 180 250 818 59 Duplicate restraint removed (1): 181 251 614 150 Duplicate restraint removed (2): 183 254 517 30 Duplicate restraint removed (1): 195 268 603 136 Duplicate restraint removed (1): 196 269 604 137 Duplicate restraint removed (2): 197 274 560 84 Duplicate restraint removed (1): 198 275 825 66 Duplicate restraint removed (2): 199 278 823 64 Duplicate restraint removed (2): 203 285 804 36 Duplicate restraint removed (2): 227 327 579 107 Duplicate restraint removed (1): 236 340 607 140 Duplicate restraint removed (2): 237 342 551 72 Duplicate restraint removed (2): 250 366 830 72 Duplicate restraint removed (2): 255 373 649 197 Duplicate restraint removed (2): 256 374 533 51 Duplicate restraint removed (2): 257 376 704 268 Duplicate restraint removed (1): 258 377 534 52 Duplicate restraint removed (2): 268 395 554 76 Duplicate restraint removed (2): 269 396 665 221 Duplicate restraint removed (2): 270 397 673 234 Duplicate restraint removed (2): 275 406 677 239 Duplicate restraint removed (2): 276 407 693 255 Duplicate restraint removed (1): 277 408 730 301 Duplicate restraint removed (1): 279 411 660 216 Duplicate restraint removed (2): 282 414 553 75 Duplicate restraint removed (2): 283 415 748 328 Duplicate restraint removed (2): 285 417 651 202 Duplicate restraint removed (2): 286 418 726 297 Duplicate restraint removed (2): 290 422 760 343 Duplicate restraint removed (2): 295 429 522 37 Duplicate restraint removed (2): 303 440 564 89 Duplicate restraint removed (1): 304 441 631 177 Duplicate restraint removed (2): 311 450 621 160 Duplicate restraint removed (1): 312 451 510 23 Duplicate restraint removed (2): 316 456 557 81 Duplicate restraint removed (2): 317 457 616 153 Duplicate restraint removed (2): 327 472 513 26 Duplicate restraint removed (2): 330 477 576 104 Duplicate restraint removed (2): 332 479 539 59 Duplicate restraint removed (2): 339 490 608 142 Duplicate restraint removed (1): 340 491 577 105 Duplicate restraint removed (1): 349 504 573 100 Duplicate restraint removed (1): 356 519 672 233 Duplicate restraint removed (1): 358 521 535 53 Duplicate restraint removed (2): 359 522 674 235 Duplicate restraint removed (2): 366 532 516 29 Duplicate restraint removed (1): 370 539 644 191 Duplicate restraint removed (2): 374 545 543 63 Duplicate restraint removed (1): 386 571 803 35 Duplicate restraint removed (2): 402 601 598 130 Duplicate restraint removed (2): 410 613 836 82 Duplicate restraint removed (2): 413 619 710 277 Duplicate restraint removed (2): 419 626 650 198 Duplicate restraint removed (2): 420 627 637 184 Duplicate restraint removed (2): 421 628 819 60 Duplicate restraint removed (2): 433 648 814 53 Duplicate restraint removed (2): 434 649 523 38 Duplicate restraint removed (2): 436 654 527 44 Duplicate restraint removed (2): 438 658 574 101 Duplicate restraint removed (2): 442 665 831 73 Duplicate restraint removed (2): 444 669 518 32 Duplicate restraint removed (2): 451 680 737 308 Duplicate restraint removed (2): 471 717 601 134 Duplicate restraint removed (2): 476 726 670 231 Duplicate restraint removed (2): 498 4 838 85 Duplicate restraint removed (1): 502 9 800 32 Duplicate restraint removed (2): 506 16 786 11 Duplicate restraint removed (1): 507 17 796 28 Duplicate restraint removed (2): 521 35 797 29 Duplicate restraint removed (2): 586 115 791 21 Duplicate restraint removed (1): 702 266 790 19 Duplicate restraint removed (1): 745 322 820 61 CNSsolve> CNSsolve>evaluate ($file = "NEWIT:unambig.tbl") EVALUATE: symbol $FILE set to "NEWIT:unambig.tbl" (string) CNSsolve>set print $file end ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/finaldata/unambig.tbl opened. CNSsolve>aria analyse_restraints ANALyse_restraints> mode intra ANALyse_restraints> minn 1 maxn 1 ANALyse_restraints> cutoff 1000 ANALyse_restraints> level 1.01 ANALyse_restraints> or-restraint * ANALyse_restraints>end end CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CNSsolve> CNSsolve> CNSsolve>evaluate ($file = "NEWIT:ambig.tbl") EVALUATE: symbol $FILE set to "NEWIT:ambig.tbl" (string) CNSsolve>set print $file end ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/finaldata/ambig.tbl opened. CNSsolve>aria analyse_restraints ANALyse_restraints> mode intra ANALyse_restraints> minn 2 maxn $iterations.maxn ANALyse_restraints> cutoff 1000 ANALyse_restraints> level 1.01 ANALyse_restraints> or-restraint * ANALyse_restraints>end end CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CNSsolve> CNSsolve> CNSsolve>evaluate ($file = "NEWIT:merged.list") EVALUATE: symbol $FILE set to "NEWIT:merged.list" (string) CNSsolve>set print $file end ASSFIL: file /usr/lab/people/fkieken/wwsp2_15/run973/structures/it8/finaldata/merged.list opened. CNSsolve>aria analyse_restraints ANALyse_restraints> mode intra ANALyse_restraints> minn 1 maxn $iterations.maxn ANALyse_restraints> cutoff 1000 ANALyse_restraints> level 1.01 ANALyse_restraints> list * ANALyse_restraints>end end CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CHPR: d^-6, int 0.17397E-02 0.17397E-02 0.22000E+01 CNSsolve> CNSsolve> CNSsolve>stop HEAP: maximum use = 19499752 current use = 0 bytes HEAP: maximum overhead = 464 current overhead = 64 bytes ============================================================ Maximum dynamic memory allocation: 19499752 bytes Maximum dynamic memory overhead: 464 bytes Program started at: 12:41:03 on 03-Sep-2015 Program stopped at: 12:41:06 on 03-Sep-2015 CPU time used: 2.9500 seconds ============================================================
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