X-PLOR(online) Version 3.851 Author: Axel T. Brunger X-PLOR(online): Copyright 1996 by Yale University X-PLOR: Copyright 1987 by Harvard U., 1988-1996 by Yale U. User: linge on: sgi at: 11-Nov-98 18:22:12 X-PLOR>remarks sa_l.inp X-PLOR>remarks Author: Michael Nilges, Jens Linge 26.8.98 X-PLOR> X-PLOR>!initialize some variables: X-PLOR>evaluate ($spectrum = "") EVALUATE: symbol $SPECTRUM set to "" (string) X-PLOR>evaluate ($shifts = "") EVALUATE: symbol $SHIFTS set to "" (string) X-PLOR>evaluate ($restraintfile = "") EVALUATE: symbol $RESTRAINTFILE set to "" (string) X-PLOR>evaluate ($listfile = "") EVALUATE: symbol $LISTFILE set to "" (string) X-PLOR> X-PLOR>!for the ARIA iterations: X-PLOR>evaluate ($iteration=1) EVALUATE: symbol $ITERATION set to 1.00000 (real) X-PLOR> X-PLOR>!some information for your run: X-PLOR>{* sa_protocol *} X-PLOR>evaluate ($iniseed = 89764443) EVALUATE: symbol $INISEED set to 0.897644E+08 (real) X-PLOR>evaluate ($init_t = 9000) EVALUATE: symbol $INIT_T set to 9000.00 (real) X-PLOR>evaluate ($final1_t = 1000) EVALUATE: symbol $FINAL1_T set to 1000.00 (real) X-PLOR>evaluate ($final2_t = 50) EVALUATE: symbol $FINAL2_T set to 50.0000 (real) X-PLOR>evaluate ($tempstep = 50) EVALUATE: symbol $TEMPSTEP set to 50.0000 (real) X-PLOR>evaluate ($tadfactor = 9) EVALUATE: symbol $TADFACTOR set to 9.00000 (real) X-PLOR>evaluate ($InitioSteps = 2000) EVALUATE: symbol $INITIOSTEPS set to 2000.00 (real) X-PLOR>evaluate ($RefineSteps = 500) EVALUATE: symbol $REFINESTEPS set to 500.000 (real) X-PLOR>evaluate ($cool1_Steps = 1000) EVALUATE: symbol $COOL1_STEPS set to 1000.00 (real) X-PLOR>evaluate ($cool2_Steps = 1000) EVALUATE: symbol $COOL2_STEPS set to 1000.00 (real) X-PLOR>evaluate ($fbeta = 20) EVALUATE: symbol $FBETA set to 20.0000 (real) X-PLOR>evaluate ($mass = 100) EVALUATE: symbol $MASS set to 100.000 (real) X-PLOR> X-PLOR>{* fileNames *} X-PLOR>{===>} evaluate ($fileroot = "test") EVALUATE: symbol $FILEROOT set to "test" (string) X-PLOR>{===>} evaluate ($reference = "testreference.pdb") EVALUATE: symbol $REFERENCE set to "testreference.pdb" (string) X-PLOR>{===>} evaluate ($template = "testtemplate.pdb") EVALUATE: symbol $TEMPLATE set to "testtemplate.pdb" (string) X-PLOR>{===>} evaluate ($structure = "testpsf.psf") EVALUATE: symbol $STRUCTURE set to "testpsf.psf" (string) X-PLOR>evaluate ($flags = "flags_tad.xplor") EVALUATE: symbol $FLAGS set to "flags_tad.xplor" (string) X-PLOR> X-PLOR>{* iterations *} X-PLOR>evaluate ($DistCutoff = 100.0) EVALUATE: symbol $DISTCUTOFF set to 100.000 (real) X-PLOR> X-PLOR>if ($iteration = 1) then NEXTCD: condition evaluated as true X-PLOR> evaluate ($Ini_count = 1) EVALUATE: symbol $INI_COUNT set to 1.00000 (real) X-PLOR> evaluate ($AmbigCutoff = 0.9999) EVALUATE: symbol $AMBIGCUTOFF set to 0.999900 (real) X-PLOR> evaluate ($ViolToler = 5.0) EVALUATE: symbol $VIOLTOLER set to 5.00000 (real) X-PLOR> evaluate ($AssignStruct = 30) EVALUATE: symbol $ASSIGNSTRUCT set to 30.0000 (real) X-PLOR> evaluate ($ViolRatio = 0.5) EVALUATE: symbol $VIOLRATIO set to 0.500000 (real) X-PLOR> evaluate ($Structures = 30) EVALUATE: symbol $STRUCTURES set to 30.0000 (real) X-PLOR> evaluate ($keepStruct = 0) EVALUATE: symbol $KEEPSTRUCT set to 0.000000E+00 (real) X-PLOR>end if X-PLOR> X-PLOR>topology RTFRDR> @@topallhdg.pro ASSFIL: file topallhdg.pro opened. RTFRDR>remark file parallhdg.pro version 4.01 date 29-Jul-96 RTFRDR>remark file topallhdg.pro version 4.01 date 29-Jul-96 RTFRDR>remark Geometric energy function parameters for distance geometry and RTFRDR>remark simulated annealing. RTFRDR>remark Author: Michael Nilges, EMBL Heidelberg RTFRDR> RTFRDR>set echo off message off end RTFRDR> @@topallhdg.sol RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR>end X-PLOR> X-PLOR>evaluate ($par_nonbonded = "OPLSX") !for the water refinement X-PLOR>parameter PARRDR> @@parallhdg5.0.pro PARRDR>remark file parallhdg.pro version 4.05 date 16-Feb-1998 PARRDR>remark for file topallhdg.pro version 4.01 date 29-Jul-96 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Author: Michael Nilges, EMBL Heidelberg PARRDR>remark last modified: 25-Feb-1998 PARRDR> PARRDR>set echo off message off end PARRDR> PARRDR> @@parallhdg.sol ASSFIL: file parallhdg.sol opened. PARRDR>remarks PARAM19.SOL (water parameters) PARRDR>remarks =========== PARRDR>remarks available: TIPS3P model PARRDR> PARRDR>set echo=false end PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR> X-PLOR>!parameter nbfix S S 462 13.6 462 13.6 end X-PLOR>{ X-PLOR>parameter X-PLOR> bond (name sg) (name sg) 0.0 TOKEN X-PLOR> angle (all) (name sg) (name sg) 0.0 TOKEN X-PLOR>end X-PLOR>} X-PLOR> X-PLOR> X-PLOR>evaluate ($kcdih = 5) EVALUATE: symbol $KCDIH set to 5.00000 (real) X-PLOR>restraints dihedral DIHEDRAL> scale=$kcdih {* initial weight - will be modified later *} DIHEDRAL>end X-PLOR> X-PLOR> X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR>for $file in ( @@file.list ) loop main ASSFIL: file file.list opened. FOR-clause="teststructure.pdb" FOR LOOP: symbol FILE set to "teststructure.pdb" (string) FOR-clause= FOR-clause= ) loop main X-PLOR> evaluate ($count = $count + 1) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> evaluate ($seed = ($count+1)*$iniseed) EVALUATE: symbol $SEED set to 0.179529E+09 (real) X-PLOR> set seed $seed end X-PLOR> X-PLOR> evaluate ($cpu1 = $cpu) EVALUATE: symbol $CPU1 set to 0.336315 (real) X-PLOR> X-PLOR> evaluate ($ncycle = ($init_t-$final1_t)/$tempstep) EVALUATE: symbol $NCYCLE set to 160.000 (real) X-PLOR> evaluate ($nstep = int($cool1_steps/$ncycle)) EVALUATE: symbol $NSTEP set to 6.00000 (real) X-PLOR> X-PLOR> @h2orefinenew2.xplor ASSFIL: file h2orefinenew2.xplor opened. X-PLOR>remarks h2orefine.inp X-PLOR>remarks Michael Nilges, FEB-1994, EMBL X-PLOR>remarks Jens Linge, AUG-1998, EMBL X-PLOR> X-PLOR> X-PLOR>evaluate ($filename=$file) EVALUATE: symbol $FILENAME set to "teststructure.pdb" (string) X-PLOR>structure reset @@$structure end XPLOR: current counts (number in parenthesis is maximum) NATOM= 0(MAXA= 36000) NBOND= 0(MAXB= 36000) NTHETA= 0(MAXT= 50000) NGRP= 0(MAXGRP= 36000) NPHI= 0(MAXP= 60000) NIMPHI= 0(MAXIMP= 24000) NDON= 0(MAXPAD= 10000) NACC= 0(MAXPAD= 10000) NNB= 0(MAXNB= 4000) ASSFIL: file testpsf.psf opened. STRUcture>PSF REMARKS FILENAME="/nmr/nilges4/nilges/il4clore/data/sequence/il4.psf" REMARKS TOPH19.pep -MACRO for protein sequence REMARKS DATE:12-Feb-98 12:35:47 created by user: nilges XPLOR: current counts (number in parenthesis is maximum) NATOM= 2157(MAXA= 36000) NBOND= 2175(MAXB= 36000) NTHETA= 3931(MAXT= 50000) NGRP= 141(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) STRUcture> end X-PLOR> X-PLOR>coor @@$filename ASSFIL: file teststructure.pdb opened. COOR>REMARK FILENAME="/home/linge/il4/structures/it2/il49.pdb" COOR>REMARK initial random number seed: 8.0788E+08 COOR>REMARK rmsdifference 6.02761 COOR>REMARK =============================================================== COOR>REMARK overall,bonds,angles,improper,vdw,noe,cdih COOR>REMARK energies: 10951.5, 1874.31, 1539.18, 0, 3357.91, 4008.44, 0 COOR>REMARK =============================================================== COOR>REMARK bonds,angles,impropers,noe,cdih COOR>REMARK rms-dev.: 2.937605E-02,1.60336,1.00712,0.438281,0 COOR>REMARK =============================================================== COOR>REMARK noe, cdih COOR>REMARK violations.: 55, 0 COOR>REMARK =============================================================== COOR>REMARK DATE:03-Mar-98 22:45:48 created by user: linge COOR>ATOM 1 CA GLU 1 -10.385 8.294 11.768 1.00 0.00 COOR>ATOM 2 HA GLU 1 -9.570 8.159 11.057 1.00 0.00 X-PLOR>vector do (refx = x) (all) SELRPN: 2157 atoms have been selected out of 2157 X-PLOR>vector do (refy = y) (all) SELRPN: 2157 atoms have been selected out of 2157 X-PLOR>vector do (refz = z) (all) SELRPN: 2157 atoms have been selected out of 2157 X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") SELRPN: 2157 atoms have been selected out of 2157 X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>@generate_water.xplor ASSFIL: file generate_water.xplor opened. X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! lenght of Brooks' water box EVALUATE: symbol $BOXLENGTH set to 18.8560 (real) X-PLOR>eval ($thickness = 8) ! maximum initial water-protein distance EVALUATE: symbol $THICKNESS set to 8.00000 (real) X-PLOR>eval ($water_diam = 2.4) EVALUATE: symbol $WATER_DIAM set to 2.40000 (real) X-PLOR>eval ($pw_dist = 4.0) EVALUATE: symbol $PW_DIST set to 4.00000 (real) X-PLOR> X-PLOR>evaluate ($dyncount = 1) EVALUATE: symbol $DYNCOUNT set to 1.00000 (real) X-PLOR>eval ($water = "WAT" + encode($dyncount)) EVALUATE: symbol $WATER set to "WAT1" (string) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((segid PROT)) SELRPN: 2157 atoms have been selected out of 2157 VECTOR: maximum of selected elements = 23.715000 X-PLOR>evaluate ($xmax = $result) EVALUATE: symbol $XMAX set to 23.7150 (real) X-PLOR>vector show min (x) ((segid PROT)) SELRPN: 2157 atoms have been selected out of 2157 VECTOR: minimum of selected elements = -23.962000 X-PLOR>evaluate ($xmin = $result) EVALUATE: symbol $XMIN set to -23.9620 (real) X-PLOR> X-PLOR>vector show max (y) ((segid PROT)) SELRPN: 2157 atoms have been selected out of 2157 VECTOR: maximum of selected elements = 16.505000 X-PLOR>evaluate ($ymax = $result) EVALUATE: symbol $YMAX set to 16.5050 (real) X-PLOR>vector show min (y) ((segid PROT)) SELRPN: 2157 atoms have been selected out of 2157 VECTOR: minimum of selected elements = -19.965000 X-PLOR>evaluate ($ymin = $result) EVALUATE: symbol $YMIN set to -19.9650 (real) X-PLOR> X-PLOR>vector show max (z) ((segid PROT)) SELRPN: 2157 atoms have been selected out of 2157 VECTOR: maximum of selected elements = 17.261000 X-PLOR>evaluate ($zmax = $result) EVALUATE: symbol $ZMAX set to 17.2610 (real) X-PLOR>vector show min (z) ((segid PROT)) SELRPN: 2157 atoms have been selected out of 2157 VECTOR: minimum of selected elements = -16.246000 X-PLOR>evaluate ($zmin = $result) EVALUATE: symbol $ZMIN set to -16.2460 (real) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $XBOX set to 4.00000 (real) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $YBOX set to 3.00000 (real) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) EVALUATE: symbol $ZBOX set to 3.00000 (real) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $XMTRAN set to 24.6870 (real) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $YMTRAN set to 17.4770 (real) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) EVALUATE: symbol $ZMTRAN set to 18.2330 (real) X-PLOR> X-PLOR>set echo off message off end SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2805(MAXA= 36000) NBOND= 2607(MAXB= 36000) NTHETA= 4147(MAXT= 50000) NGRP= 357(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2178(MAXA= 36000) NBOND= 2189(MAXB= 36000) NTHETA= 3938(MAXT= 50000) NGRP= 148(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2826(MAXA= 36000) NBOND= 2621(MAXB= 36000) NTHETA= 4154(MAXT= 50000) NGRP= 364(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2265(MAXA= 36000) NBOND= 2247(MAXB= 36000) NTHETA= 3967(MAXT= 50000) NGRP= 177(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2913(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 4183(MAXT= 50000) NGRP= 393(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2265(MAXA= 36000) NBOND= 2247(MAXB= 36000) NTHETA= 3967(MAXT= 50000) NGRP= 177(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2913(MAXA= 36000) NBOND= 2679(MAXB= 36000) NTHETA= 4183(MAXT= 50000) NGRP= 393(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2397(MAXA= 36000) NBOND= 2335(MAXB= 36000) NTHETA= 4011(MAXT= 50000) NGRP= 221(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3045(MAXA= 36000) NBOND= 2767(MAXB= 36000) NTHETA= 4227(MAXT= 50000) NGRP= 437(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2625(MAXA= 36000) NBOND= 2487(MAXB= 36000) NTHETA= 4087(MAXT= 50000) NGRP= 297(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3273(MAXA= 36000) NBOND= 2919(MAXB= 36000) NTHETA= 4303(MAXT= 50000) NGRP= 513(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2694(MAXA= 36000) NBOND= 2533(MAXB= 36000) NTHETA= 4110(MAXT= 50000) NGRP= 320(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3342(MAXA= 36000) NBOND= 2965(MAXB= 36000) NTHETA= 4326(MAXT= 50000) NGRP= 536(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2736(MAXA= 36000) NBOND= 2561(MAXB= 36000) NTHETA= 4124(MAXT= 50000) NGRP= 334(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3384(MAXA= 36000) NBOND= 2993(MAXB= 36000) NTHETA= 4340(MAXT= 50000) NGRP= 550(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2886(MAXA= 36000) NBOND= 2661(MAXB= 36000) NTHETA= 4174(MAXT= 50000) NGRP= 384(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3534(MAXA= 36000) NBOND= 3093(MAXB= 36000) NTHETA= 4390(MAXT= 50000) NGRP= 600(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2934(MAXA= 36000) NBOND= 2693(MAXB= 36000) NTHETA= 4190(MAXT= 50000) NGRP= 400(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3582(MAXA= 36000) NBOND= 3125(MAXB= 36000) NTHETA= 4406(MAXT= 50000) NGRP= 616(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2934(MAXA= 36000) NBOND= 2693(MAXB= 36000) NTHETA= 4190(MAXT= 50000) NGRP= 400(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3582(MAXA= 36000) NBOND= 3125(MAXB= 36000) NTHETA= 4406(MAXT= 50000) NGRP= 616(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2934(MAXA= 36000) NBOND= 2693(MAXB= 36000) NTHETA= 4190(MAXT= 50000) NGRP= 400(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3582(MAXA= 36000) NBOND= 3125(MAXB= 36000) NTHETA= 4406(MAXT= 50000) NGRP= 616(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2934(MAXA= 36000) NBOND= 2693(MAXB= 36000) NTHETA= 4190(MAXT= 50000) NGRP= 400(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3582(MAXA= 36000) NBOND= 3125(MAXB= 36000) NTHETA= 4406(MAXT= 50000) NGRP= 616(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3033(MAXA= 36000) NBOND= 2759(MAXB= 36000) NTHETA= 4223(MAXT= 50000) NGRP= 433(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3681(MAXA= 36000) NBOND= 3191(MAXB= 36000) NTHETA= 4439(MAXT= 50000) NGRP= 649(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3228(MAXA= 36000) NBOND= 2889(MAXB= 36000) NTHETA= 4288(MAXT= 50000) NGRP= 498(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3876(MAXA= 36000) NBOND= 3321(MAXB= 36000) NTHETA= 4504(MAXT= 50000) NGRP= 714(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3321(MAXA= 36000) NBOND= 2951(MAXB= 36000) NTHETA= 4319(MAXT= 50000) NGRP= 529(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3969(MAXA= 36000) NBOND= 3383(MAXB= 36000) NTHETA= 4535(MAXT= 50000) NGRP= 745(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3498(MAXA= 36000) NBOND= 3069(MAXB= 36000) NTHETA= 4378(MAXT= 50000) NGRP= 588(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4146(MAXA= 36000) NBOND= 3501(MAXB= 36000) NTHETA= 4594(MAXT= 50000) NGRP= 804(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3501(MAXA= 36000) NBOND= 3071(MAXB= 36000) NTHETA= 4379(MAXT= 50000) NGRP= 589(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4149(MAXA= 36000) NBOND= 3503(MAXB= 36000) NTHETA= 4595(MAXT= 50000) NGRP= 805(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3672(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 4436(MAXT= 50000) NGRP= 646(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4320(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4652(MAXT= 50000) NGRP= 862(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3807(MAXA= 36000) NBOND= 3275(MAXB= 36000) NTHETA= 4481(MAXT= 50000) NGRP= 691(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4455(MAXA= 36000) NBOND= 3707(MAXB= 36000) NTHETA= 4697(MAXT= 50000) NGRP= 907(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3999(MAXA= 36000) NBOND= 3403(MAXB= 36000) NTHETA= 4545(MAXT= 50000) NGRP= 755(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4647(MAXA= 36000) NBOND= 3835(MAXB= 36000) NTHETA= 4761(MAXT= 50000) NGRP= 971(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4113(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 4583(MAXT= 50000) NGRP= 793(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4761(MAXA= 36000) NBOND= 3911(MAXB= 36000) NTHETA= 4799(MAXT= 50000) NGRP= 1009(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4113(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 4583(MAXT= 50000) NGRP= 793(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4761(MAXA= 36000) NBOND= 3911(MAXB= 36000) NTHETA= 4799(MAXT= 50000) NGRP= 1009(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4113(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 4583(MAXT= 50000) NGRP= 793(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4761(MAXA= 36000) NBOND= 3911(MAXB= 36000) NTHETA= 4799(MAXT= 50000) NGRP= 1009(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4113(MAXA= 36000) NBOND= 3479(MAXB= 36000) NTHETA= 4583(MAXT= 50000) NGRP= 793(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4761(MAXA= 36000) NBOND= 3911(MAXB= 36000) NTHETA= 4799(MAXT= 50000) NGRP= 1009(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4161(MAXA= 36000) NBOND= 3511(MAXB= 36000) NTHETA= 4599(MAXT= 50000) NGRP= 809(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4809(MAXA= 36000) NBOND= 3943(MAXB= 36000) NTHETA= 4815(MAXT= 50000) NGRP= 1025(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4362(MAXA= 36000) NBOND= 3645(MAXB= 36000) NTHETA= 4666(MAXT= 50000) NGRP= 876(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5010(MAXA= 36000) NBOND= 4077(MAXB= 36000) NTHETA= 4882(MAXT= 50000) NGRP= 1092(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4401(MAXA= 36000) NBOND= 3671(MAXB= 36000) NTHETA= 4679(MAXT= 50000) NGRP= 889(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5049(MAXA= 36000) NBOND= 4103(MAXB= 36000) NTHETA= 4895(MAXT= 50000) NGRP= 1105(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4599(MAXA= 36000) NBOND= 3803(MAXB= 36000) NTHETA= 4745(MAXT= 50000) NGRP= 955(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5247(MAXA= 36000) NBOND= 4235(MAXB= 36000) NTHETA= 4961(MAXT= 50000) NGRP= 1171(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4665(MAXA= 36000) NBOND= 3847(MAXB= 36000) NTHETA= 4767(MAXT= 50000) NGRP= 977(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5313(MAXA= 36000) NBOND= 4279(MAXB= 36000) NTHETA= 4983(MAXT= 50000) NGRP= 1193(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4818(MAXA= 36000) NBOND= 3949(MAXB= 36000) NTHETA= 4818(MAXT= 50000) NGRP= 1028(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5466(MAXA= 36000) NBOND= 4381(MAXB= 36000) NTHETA= 5034(MAXT= 50000) NGRP= 1244(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4956(MAXA= 36000) NBOND= 4041(MAXB= 36000) NTHETA= 4864(MAXT= 50000) NGRP= 1074(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5604(MAXA= 36000) NBOND= 4473(MAXB= 36000) NTHETA= 5080(MAXT= 50000) NGRP= 1290(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5133(MAXA= 36000) NBOND= 4159(MAXB= 36000) NTHETA= 4923(MAXT= 50000) NGRP= 1133(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5781(MAXA= 36000) NBOND= 4591(MAXB= 36000) NTHETA= 5139(MAXT= 50000) NGRP= 1349(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5259(MAXA= 36000) NBOND= 4243(MAXB= 36000) NTHETA= 4965(MAXT= 50000) NGRP= 1175(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5907(MAXA= 36000) NBOND= 4675(MAXB= 36000) NTHETA= 5181(MAXT= 50000) NGRP= 1391(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5259(MAXA= 36000) NBOND= 4243(MAXB= 36000) NTHETA= 4965(MAXT= 50000) NGRP= 1175(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5907(MAXA= 36000) NBOND= 4675(MAXB= 36000) NTHETA= 5181(MAXT= 50000) NGRP= 1391(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5259(MAXA= 36000) NBOND= 4243(MAXB= 36000) NTHETA= 4965(MAXT= 50000) NGRP= 1175(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5907(MAXA= 36000) NBOND= 4675(MAXB= 36000) NTHETA= 5181(MAXT= 50000) NGRP= 1391(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5259(MAXA= 36000) NBOND= 4243(MAXB= 36000) NTHETA= 4965(MAXT= 50000) NGRP= 1175(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5907(MAXA= 36000) NBOND= 4675(MAXB= 36000) NTHETA= 5181(MAXT= 50000) NGRP= 1391(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5259(MAXA= 36000) NBOND= 4243(MAXB= 36000) NTHETA= 4965(MAXT= 50000) NGRP= 1175(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5907(MAXA= 36000) NBOND= 4675(MAXB= 36000) NTHETA= 5181(MAXT= 50000) NGRP= 1391(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5271(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4969(MAXT= 50000) NGRP= 1179(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5919(MAXA= 36000) NBOND= 4683(MAXB= 36000) NTHETA= 5185(MAXT= 50000) NGRP= 1395(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5271(MAXA= 36000) NBOND= 4251(MAXB= 36000) NTHETA= 4969(MAXT= 50000) NGRP= 1179(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5919(MAXA= 36000) NBOND= 4683(MAXB= 36000) NTHETA= 5185(MAXT= 50000) NGRP= 1395(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5289(MAXA= 36000) NBOND= 4263(MAXB= 36000) NTHETA= 4975(MAXT= 50000) NGRP= 1185(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5937(MAXA= 36000) NBOND= 4695(MAXB= 36000) NTHETA= 5191(MAXT= 50000) NGRP= 1401(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5448(MAXA= 36000) NBOND= 4369(MAXB= 36000) NTHETA= 5028(MAXT= 50000) NGRP= 1238(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6096(MAXA= 36000) NBOND= 4801(MAXB= 36000) NTHETA= 5244(MAXT= 50000) NGRP= 1454(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4373(MAXB= 36000) NTHETA= 5030(MAXT= 50000) NGRP= 1240(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6102(MAXA= 36000) NBOND= 4805(MAXB= 36000) NTHETA= 5246(MAXT= 50000) NGRP= 1456(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5454(MAXA= 36000) NBOND= 4373(MAXB= 36000) NTHETA= 5030(MAXT= 50000) NGRP= 1240(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6102(MAXA= 36000) NBOND= 4805(MAXB= 36000) NTHETA= 5246(MAXT= 50000) NGRP= 1456(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5523(MAXA= 36000) NBOND= 4419(MAXB= 36000) NTHETA= 5053(MAXT= 50000) NGRP= 1263(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6171(MAXA= 36000) NBOND= 4851(MAXB= 36000) NTHETA= 5269(MAXT= 50000) NGRP= 1479(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5538(MAXA= 36000) NBOND= 4429(MAXB= 36000) NTHETA= 5058(MAXT= 50000) NGRP= 1268(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6186(MAXA= 36000) NBOND= 4861(MAXB= 36000) NTHETA= 5274(MAXT= 50000) NGRP= 1484(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5538(MAXA= 36000) NBOND= 4429(MAXB= 36000) NTHETA= 5058(MAXT= 50000) NGRP= 1268(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6186(MAXA= 36000) NBOND= 4861(MAXB= 36000) NTHETA= 5274(MAXT= 50000) NGRP= 1484(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5538(MAXA= 36000) NBOND= 4429(MAXB= 36000) NTHETA= 5058(MAXT= 50000) NGRP= 1268(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 6186(MAXA= 36000) NBOND= 4861(MAXB= 36000) NTHETA= 5274(MAXT= 50000) NGRP= 1484(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 5538(MAXA= 36000) NBOND= 4429(MAXB= 36000) NTHETA= 5058(MAXT= 50000) NGRP= 1268(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) VECTOR: minimum of selected elements = 2158.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 5538(MAXA= 36000) NBOND= 4429(MAXB= 36000) NTHETA= 5058(MAXT= 50000) NGRP= 1268(MAXGRP= 36000) NPHI= 268(MAXP= 60000) NIMPHI= 1111(MAXIMP= 24000) NDON= 268(MAXPAD= 10000) NACC= 216(MAXPAD= 10000) NNB= 744(MAXNB= 4000) X-PLOR> X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 2157 atoms have been selected out of 5538 X-PLOR> X-PLOR> X-PLOR>@@read_data_test.xplor ASSFIL: file read_data_test.xplor opened. X-PLOR>noe NOE> reset NOE> nrestraints = 5000 ! allocate space for NOEs NOE: allocating space for 5000 restraints. NOE> ceiling 1000 NOE> NOE> set echo off message off end NOE> NOE> class hbond {@@hbond.tbl} NOE> NOE> potential * soft NOE> averaging * center NOE> scale * 1.0 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE> NOE> msoexponent * 1 NOE> masymptote * -0.2 NOE> mrswitch * 0.5 NOE> NOE> avexpo hbond 20 NOE> NOE>end X-PLOR> X-PLOR>restraints dihedral DIHEDRAL>! set echo off message off end DIHEDRAL> @@dihed.tbl ASSFIL: file dihed.tbl opened. DIHEDRAL>!! Phi restraints: DIHEDRAL> DIHEDRAL> !! 8 DIHEDRAL> assign (resid 7 and name c ) (resid 8 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 8 and name ca) (resid 8 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 9 DIHEDRAL> assign (resid 8 and name c ) (resid 9 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 9 and name ca) (resid 9 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 10 DIHEDRAL> assign (resid 9 and name c ) (resid 10 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 10 and name ca) (resid 10 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 11 DIHEDRAL> assign (resid 10 and name c ) (resid 11 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 11 and name ca) (resid 11 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 12 DIHEDRAL> assign (resid 11 and name c ) (resid 12 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 12 and name ca) (resid 12 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 13 DIHEDRAL> assign (resid 12 and name c ) (resid 13 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 13 and name ca) (resid 13 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 14 DIHEDRAL> assign (resid 13 and name c ) (resid 14 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 14 and name ca) (resid 14 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 15 DIHEDRAL> assign (resid 14 and name c ) (resid 15 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 15 and name ca) (resid 15 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 16 DIHEDRAL> assign (resid 15 and name c ) (resid 16 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 16 and name ca) (resid 16 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 17 DIHEDRAL> assign (resid 16 and name c ) (resid 17 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 17 and name ca) (resid 17 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 18 DIHEDRAL> assign (resid 17 and name c ) (resid 18 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 18 and name ca) (resid 18 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 19 DIHEDRAL> assign (resid 18 and name c ) (resid 19 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 19 and name ca) (resid 19 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 20 DIHEDRAL> assign (resid 19 and name c ) (resid 20 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 20 and name ca) (resid 20 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 21 DIHEDRAL> assign (resid 20 and name c ) (resid 21 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 21 and name ca) (resid 21 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> !! 22 DIHEDRAL> assign (resid 21 and name c ) (resid 22 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 22 and name ca) (resid 22 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 23 DIHEDRAL> assign (resid 22 and name c ) (resid 23 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 23 and name ca) (resid 23 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 24 DIHEDRAL> assign (resid 23 and name c ) (resid 24 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 24 and name ca) (resid 24 and name c ) 1.0 -125.0 50.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> !! 26 DIHEDRAL> assign (resid 25 and name c ) (resid 26 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 26 and name ca) (resid 26 and name c ) 1.0 -125.0 50.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> !! 27 DIHEDRAL> assign (resid 26 and name c ) (resid 27 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 27 and name ca) (resid 27 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 28 DIHEDRAL> assign (resid 27 and name c ) (resid 28 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 28 and name ca) (resid 28 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 29 DIHEDRAL> assign (resid 28 and name c ) (resid 29 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 29 and name ca) (resid 29 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> !! 33 DIHEDRAL> assign (resid 32 and name c ) (resid 33 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 33 and name ca) (resid 33 and name c ) 1.0 -125.0 50.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 34 DIHEDRAL> assign (resid 36 and name c ) (resid 37 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 37 and name ca) (resid 37 and name c ) 1.0 -125.0 50.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 39 DIHEDRAL> assign (resid 38 and name c ) (resid 39 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 39 and name ca) (resid 39 and name c ) 1.0 -125.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> assign (resid 42 and name c ) (resid 43 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 43 and name ca) (resid 43 and name c ) 1.0 -125.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 44 DIHEDRAL> assign (resid 43 and name c ) (resid 44 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 44 and name ca) (resid 44 and name c ) 1.0 -125.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> DIHEDRAL> !! 46 DIHEDRAL> assign (resid 45 and name c ) (resid 46 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 46 and name ca) (resid 46 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 47 DIHEDRAL> assign (resid 46 and name c ) (resid 47 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 47 and name ca) (resid 47 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 48 DIHEDRAL> assign (resid 47 and name c ) (resid 48 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 48 and name ca) (resid 48 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 49 DIHEDRAL> assign (resid 48 and name c ) (resid 49 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 49 and name ca) (resid 49 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 50 DIHEDRAL> assign (resid 49 and name c ) (resid 50 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 50 and name ca) (resid 50 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 51 DIHEDRAL> assign (resid 50 and name c ) (resid 51 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 51 and name ca) (resid 51 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 52 DIHEDRAL> assign (resid 51 and name c ) (resid 52 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 52 and name ca) (resid 52 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 53 DIHEDRAL> assign (resid 52 and name c ) (resid 53 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 53 and name ca) (resid 53 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 54 DIHEDRAL> assign (resid 53 and name c ) (resid 54 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 54 and name ca) (resid 54 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 55 DIHEDRAL> assign (resid 54 and name c ) (resid 55 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 55 and name ca) (resid 55 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 56 DIHEDRAL> assign (resid 55 and name c ) (resid 56 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 56 and name ca) (resid 56 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 57 DIHEDRAL> assign (resid 56 and name c ) (resid 57 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 57 and name ca) (resid 57 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 58 DIHEDRAL> assign (resid 57 and name c ) (resid 58 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 58 and name ca) (resid 58 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 59 DIHEDRAL> assign (resid 58 and name c ) (resid 59 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 59 and name ca) (resid 59 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 60 DIHEDRAL> assign (resid 59 and name c ) (resid 60 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 60 and name ca) (resid 60 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 61 DIHEDRAL> assign (resid 60 and name c ) (resid 61 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 61 and name ca) (resid 61 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 62 DIHEDRAL> assign (resid 61 and name c ) (resid 62 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 62 and name ca) (resid 62 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 63 DIHEDRAL> assign (resid 62 and name c ) (resid 63 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 63 and name ca) (resid 63 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 64 DIHEDRAL> assign (resid 63 and name c ) (resid 64 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 64 and name ca) (resid 64 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> !! 66 DIHEDRAL> assign (resid 65 and name c ) (resid 66 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 66 and name ca) (resid 66 and name c ) 1.0 -125.0 50.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> !! 67 DIHEDRAL> assign (resid 66 and name c ) (resid 67 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 67 and name ca) (resid 67 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 68 DIHEDRAL> assign (resid 67 and name c ) (resid 68 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 68 and name ca) (resid 68 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 69 DIHEDRAL> assign (resid 68 and name c ) (resid 69 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 69 and name ca) (resid 69 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 70 DIHEDRAL> assign (resid 69 and name c ) (resid 70 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 70 and name ca) (resid 70 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> !! 72 DIHEDRAL> assign (resid 71 and name c ) (resid 72 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 72 and name ca) (resid 72 and name c ) 1.0 -125.0 50.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 73 DIHEDRAL> assign (resid 72 and name c ) (resid 73 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 73 and name ca) (resid 73 and name c ) 1.0 -125.0 50.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 74 DIHEDRAL> assign (resid 73 and name c ) (resid 74 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 74 and name ca) (resid 74 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 75 DIHEDRAL> assign (resid 74 and name c ) (resid 75 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 75 and name ca) (resid 75 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 76 DIHEDRAL> assign (resid 75 and name c ) (resid 76 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 76 and name ca) (resid 76 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 77 DIHEDRAL> assign (resid 76 and name c ) (resid 77 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 77 and name ca) (resid 77 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 78 DIHEDRAL> assign (resid 77 and name c ) (resid 78 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 78 and name ca) (resid 78 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 79 DIHEDRAL> assign (resid 78 and name c ) (resid 79 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 79 and name ca) (resid 79 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 80 DIHEDRAL> assign (resid 79 and name c ) (resid 80 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 80 and name ca) (resid 80 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 81 DIHEDRAL> assign (resid 80 and name c ) (resid 81 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 81 and name ca) (resid 81 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 82 DIHEDRAL> assign (resid 81 and name c ) (resid 82 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 82 and name ca) (resid 82 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 83 DIHEDRAL> assign (resid 82 and name c ) (resid 83 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 83 and name ca) (resid 83 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 84 DIHEDRAL> assign (resid 83 and name c ) (resid 84 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 84 and name ca) (resid 84 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 85 DIHEDRAL> assign (resid 84 and name c ) (resid 85 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 85 and name ca) (resid 85 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 86 DIHEDRAL> assign (resid 85 and name c ) (resid 86 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 86 and name ca) (resid 86 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 87 DIHEDRAL> assign (resid 86 and name c ) (resid 87 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 87 and name ca) (resid 87 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 88 DIHEDRAL> assign (resid 87 and name c ) (resid 88 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 88 and name ca) (resid 88 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 89 DIHEDRAL> assign (resid 88 and name c ) (resid 89 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 89 and name ca) (resid 89 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 90 DIHEDRAL> assign (resid 89 and name c ) (resid 90 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 90 and name ca) (resid 90 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 91 DIHEDRAL> assign (resid 90 and name c ) (resid 91 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 91 and name ca) (resid 91 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 92 DIHEDRAL> assign (resid 91 and name c ) (resid 92 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 92 and name ca) (resid 92 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 93 DIHEDRAL> assign (resid 92 and name c ) (resid 93 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 93 and name ca) (resid 93 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 94 DIHEDRAL> assign (resid 93 and name c ) (resid 94 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 94 and name ca) (resid 94 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 95 DIHEDRAL> assign (resid 94 and name c ) (resid 95 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 95 and name ca) (resid 95 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 96 DIHEDRAL> assign (resid 95 and name c ) (resid 96 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 96 and name ca) (resid 96 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 97 DIHEDRAL> assign (resid 96 and name c ) (resid 97 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 97 and name ca) (resid 97 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 98 DIHEDRAL> assign (resid 97 and name c ) (resid 98 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 98 and name ca) (resid 98 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 100 DIHEDRAL> assign (resid 99 and name c ) (resid 100 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 100 and name ca) (resid 100 and name c ) 1.0 -125.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 102 DIHEDRAL> assign (resid 101 and name c ) (resid 102 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 102 and name ca) (resid 102 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 103 DIHEDRAL> assign (resid 102 and name c ) (resid 103 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 103 and name ca) (resid 103 and name c ) 1.0 -125.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 104 DIHEDRAL> assign (resid 103 and name c ) (resid 104 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 104 and name ca) (resid 104 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> assign (resid 107 and name c ) (resid 108 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 108 and name ca) (resid 108 and name c ) 1.0 -125.0 50.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 111 DIHEDRAL> assign (resid 110 and name c ) (resid 111 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 111 and name ca) (resid 111 and name c ) 1.0 -125.0 50.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> !! 113 DIHEDRAL> assign (resid 112 and name c ) (resid 113 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 113 and name ca) (resid 113 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 114 DIHEDRAL> assign (resid 113 and name c ) (resid 114 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 114 and name ca) (resid 114 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 115 DIHEDRAL> assign (resid 114 and name c ) (resid 115 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 115 and name ca) (resid 115 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 116 DIHEDRAL> assign (resid 115 and name c ) (resid 116 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 116 and name ca) (resid 116 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 117 DIHEDRAL> assign (resid 116 and name c ) (resid 117 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 117 and name ca) (resid 117 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 118 DIHEDRAL> assign (resid 117 and name c ) (resid 118 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 118 and name ca) (resid 118 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 119 DIHEDRAL> assign (resid 118 and name c ) (resid 119 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 119 and name ca) (resid 119 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 120 DIHEDRAL> assign (resid 119 and name c ) (resid 120 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 120 and name ca) (resid 120 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 121 DIHEDRAL> assign (resid 120 and name c ) (resid 121 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 121 and name ca) (resid 121 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 122 DIHEDRAL> assign (resid 121 and name c ) (resid 122 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 122 and name ca) (resid 122 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 123 DIHEDRAL> assign (resid 122 and name c ) (resid 123 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 123 and name ca) (resid 123 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 124 DIHEDRAL> assign (resid 123 and name c ) (resid 124 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 124 and name ca) (resid 124 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 125 DIHEDRAL> assign (resid 124 and name c ) (resid 125 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 125 and name ca) (resid 125 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 126 DIHEDRAL> assign (resid 125 and name c ) (resid 126 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 126 and name ca) (resid 126 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 127 DIHEDRAL> assign (resid 126 and name c ) (resid 127 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 127 and name ca) (resid 127 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 128 DIHEDRAL> assign (resid 127 and name c ) (resid 128 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 128 and name ca) (resid 128 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> !! 129 DIHEDRAL> assign (resid 128 and name c ) (resid 129 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 129 and name ca) (resid 129 and name c ) 1.0 -50.0 40.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> !! 133 DIHEDRAL> assign (resid 132 and name c ) (resid 133 and name n ) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 133 and name ca) (resid 133 and name c ) 1.0 -125.0 50.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> DIHEDRAL> DIHEDRAL>!!psi restraints DIHEDRAL>!!9 DIHEDRAL>assign (resid 9 and name n) (resid 9 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 9 and name c) (resid 10 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!10 DIHEDRAL>assign (resid 10 and name n) (resid 10 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 10 and name c) (resid 11 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!11 DIHEDRAL>assign (resid 11 and name n) (resid 11 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 11 and name c) (resid 12 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!12 DIHEDRAL>assign (resid 12 and name n) (resid 12 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 12 and name c) (resid 13 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!13 DIHEDRAL>assign (resid 13 and name n) (resid 13 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 13 and name c) (resid 14 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!14 DIHEDRAL>assign (resid 14 and name n) (resid 14 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 14 and name c) (resid 15 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!15 DIHEDRAL>assign (resid 15 and name n) (resid 15 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 15 and name c) (resid 16 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!16 DIHEDRAL>assign (resid 16 and name n) (resid 16 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 16 and name c) (resid 17 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!17 DIHEDRAL>assign (resid 17 and name n) (resid 17 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 17 and name c) (resid 18 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!18 DIHEDRAL>assign (resid 18 and name n) (resid 18 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 18 and name c) (resid 19 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!19 DIHEDRAL>assign (resid 19 and name n) (resid 19 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 19 and name c) (resid 20 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!20 DIHEDRAL>assign (resid 20 and name n) (resid 20 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 20 and name c) (resid 21 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!21 DIHEDRAL>assign (resid 21 and name n) (resid 21 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 21 and name c) (resid 22 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!27 DIHEDRAL>assign (resid 27 and name n) (resid 27 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 27 and name c) (resid 28 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!28 DIHEDRAL>assign (resid 28 and name n) (resid 28 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 28 and name c) (resid 29 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!29 DIHEDRAL>assign (resid 29 and name n) (resid 29 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 29 and name c) (resid 30 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!45 DIHEDRAL>!assign (resid 45 and name n) (resid 45 and name ca) DIHEDRAL>! (resid 45 and name c) (resid 46 and name n) 1.0 -50.0 60.0 2 DIHEDRAL>!!46 DIHEDRAL>assign (resid 46 and name n) (resid 46 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 46 and name c) (resid 47 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!47 DIHEDRAL>assign (resid 47 and name n) (resid 47 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 47 and name c) (resid 48 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!48 DIHEDRAL>assign (resid 48 and name n) (resid 48 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 48 and name c) (resid 49 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!49 DIHEDRAL>assign (resid 49 and name n) (resid 49 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 49 and name c) (resid 50 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!50 DIHEDRAL>assign (resid 50 and name n) (resid 50 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 50 and name c) (resid 51 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!51 DIHEDRAL>assign (resid 51 and name n) (resid 51 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 51 and name c) (resid 52 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!52 DIHEDRAL>assign (resid 52 and name n) (resid 52 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 52 and name c) (resid 53 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!53 DIHEDRAL>assign (resid 53 and name n) (resid 53 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 53 and name c) (resid 54 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!54 DIHEDRAL>assign (resid 54 and name n) (resid 54 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 54 and name c) (resid 55 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!55 DIHEDRAL>assign (resid 55 and name n) (resid 55 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 55 and name c) (resid 56 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!56 DIHEDRAL>assign (resid 56 and name n) (resid 56 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 56 and name c) (resid 57 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!57 DIHEDRAL>assign (resid 57 and name n) (resid 57 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 57 and name c) (resid 58 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!58 DIHEDRAL>assign (resid 58 and name n) (resid 58 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 58 and name c) (resid 59 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!59 DIHEDRAL>assign (resid 59 and name n) (resid 59 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 59 and name c) (resid 60 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!60 DIHEDRAL>assign (resid 60 and name n) (resid 60 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 60 and name c) (resid 61 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!61 DIHEDRAL>assign (resid 61 and name n) (resid 61 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 61 and name c) (resid 62 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!62 DIHEDRAL>assign (resid 62 and name n) (resid 62 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 62 and name c) (resid 63 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL>!!74 DIHEDRAL>assign (resid 74 and name n) (resid 74 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 74 and name c) (resid 75 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!75 DIHEDRAL>assign (resid 75 and name n) (resid 75 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 75 and name c) (resid 76 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!76 DIHEDRAL>assign (resid 76 and name n) (resid 76 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 76 and name c) (resid 77 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!77 DIHEDRAL>assign (resid 77 and name n) (resid 77 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 77 and name c) (resid 78 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!78 DIHEDRAL>assign (resid 78 and name n) (resid 78 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 78 and name c) (resid 79 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!79 DIHEDRAL>assign (resid 79 and name n) (resid 79 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 79 and name c) (resid 80 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!80 DIHEDRAL>assign (resid 80 and name n) (resid 80 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 80 and name c) (resid 81 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!81 DIHEDRAL>assign (resid 81 and name n) (resid 81 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 81 and name c) (resid 82 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!82 DIHEDRAL>assign (resid 82 and name n) (resid 82 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 82 and name c) (resid 83 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!83 DIHEDRAL>assign (resid 83 and name n) (resid 83 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 83 and name c) (resid 84 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!84 DIHEDRAL>assign (resid 84 and name n) (resid 84 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 84 and name c) (resid 85 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!85 DIHEDRAL>assign (resid 85 and name n) (resid 85 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 85 and name c) (resid 86 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!86 DIHEDRAL>assign (resid 86 and name n) (resid 86 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 86 and name c) (resid 87 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!87 DIHEDRAL>assign (resid 87 and name n) (resid 87 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 87 and name c) (resid 88 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!88 DIHEDRAL>assign (resid 88 and name n) (resid 88 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 88 and name c) (resid 89 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!89 DIHEDRAL>assign (resid 89 and name n) (resid 89 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 89 and name c) (resid 90 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!90 DIHEDRAL>assign (resid 90 and name n) (resid 90 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 90 and name c) (resid 91 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!91 DIHEDRAL>assign (resid 91 and name n) (resid 91 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 91 and name c) (resid 92 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!92 DIHEDRAL>assign (resid 92 and name n) (resid 92 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 92 and name c) (resid 93 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!93 DIHEDRAL>assign (resid 93 and name n) (resid 93 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 93 and name c) (resid 94 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!94 DIHEDRAL>assign (resid 94 and name n) (resid 94 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 94 and name c) (resid 95 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!95 DIHEDRAL>assign (resid 95 and name n) (resid 95 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 95 and name c) (resid 96 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!96 DIHEDRAL>assign (resid 96 and name n) (resid 96 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 96 and name c) (resid 97 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!97 DIHEDRAL>assign (resid 97 and name n) (resid 97 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 97 and name c) (resid 98 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL>!!113 DIHEDRAL>assign (resid 113 and name n) (resid 113 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 113 and name c) (resid 114 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!114 DIHEDRAL>assign (resid 114 and name n) (resid 114 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 114 and name c) (resid 115 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!115 DIHEDRAL>assign (resid 115 and name n) (resid 115 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 115 and name c) (resid 116 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!116 DIHEDRAL>assign (resid 116 and name n) (resid 116 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 116 and name c) (resid 117 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!117 DIHEDRAL>assign (resid 117 and name n) (resid 117 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 117 and name c) (resid 118 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!118 DIHEDRAL>assign (resid 118 and name n) (resid 118 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 118 and name c) (resid 119 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!119 DIHEDRAL>assign (resid 119 and name n) (resid 119 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 119 and name c) (resid 120 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!120 DIHEDRAL>assign (resid 120 and name n) (resid 120 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 120 and name c) (resid 121 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!121 DIHEDRAL>assign (resid 121 and name n) (resid 121 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 121 and name c) (resid 122 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!122 DIHEDRAL>assign (resid 122 and name n) (resid 122 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 122 and name c) (resid 123 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!123 DIHEDRAL>assign (resid 123 and name n) (resid 123 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 123 and name c) (resid 124 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!124 DIHEDRAL>assign (resid 124 and name n) (resid 124 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 124 and name c) (resid 125 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!125 DIHEDRAL>assign (resid 125 and name n) (resid 125 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 125 and name c) (resid 126 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!126 DIHEDRAL>assign (resid 126 and name n) (resid 126 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 126 and name c) (resid 127 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL>!!127 DIHEDRAL>assign (resid 127 and name n) (resid 127 and name ca) SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 SELRPN> (resid 127 and name c) (resid 128 and name n) 1.0 -50.0 60.0 2 SELRPN: 1 atoms have been selected out of 5538 SELRPN: 1 atoms have been selected out of 5538 DIHEDRAL> DIHEDRAL> DIHEDRAL>! looking for the XPLOR bug: Are the dihedrals read in??? DIHEDRAL>? Total number of dihedral angle restraints= 173 overall scale = 1.0000 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 ======================================== Dihedral= -90.000 Energy= 0.000 C= 0.000 Equil= 0.000 Delta= 0.000 Range= 0.000 Exponent= 0 Number of dihedral angle restraints= 173 RMS deviation= 0.000 DIHEDRAL>! set echo on message on end DIHEDRAL>end X-PLOR> X-PLOR> X-PLOR>flags exclude * end X-PLOR>@@flags_h2o.xplor ASSFIL: file flags_h2o.xplor opened. X-PLOR>flags exclude * include dihe bond angl impr vdw noe ncs cdih harm elec end X-PLOR>flags include elec end X-PLOR> X-PLOR> X-PLOR>noe scale * 50 end X-PLOR>evaluate ($kcdih = 200) EVALUATE: symbol $KCDIH set to 200.000 (real) X-PLOR>restraints dihedral DIHEDRAL> scale=$kcdih DIHEDRAL>end X-PLOR> X-PLOR> X-PLOR>@setup_swap.xplor ASSFIL: file setup_swap.xplor opened. X-PLOR>!set message off echo off end X-PLOR>vector do (q = 0) (all) SELRPN: 5538 atoms have been selected out of 5538 X-PLOR>vector do (store1 = 0) (all) SELRPN: 5538 atoms have been selected out of 5538 X-PLOR> X-PLOR>{ X-PLOR>vector do (store1 = store1 + 1) X-PLOR> ((resn leu and name cd*) or (resn val and name cg*)) X-PLOR> X-PLOR>! set echo off message off end X-PLOR> X-PLOR>{ X-PLOR>for $id in id ( X-PLOR> (resn gly and name ha2) X-PLOR> or (resn ile and name hg12) X-PLOR> or (resn leu and name hb2) X-PLOR> or (resn phe and name hb2) X-PLOR> or (resn pro and (name hb2 or name hg2 or name hd2)) X-PLOR> or (resn met and (name hb2 or name hg2)) X-PLOR> or (resn trp and name hb2) X-PLOR> or (resn cys and name hb2) X-PLOR> or (resn ser and name hb2) X-PLOR> or (resn asn and name hb2) X-PLOR> or (resn gln and (name hb2 or name hg2)) X-PLOR> or (resn tyr and name hb2) X-PLOR> or (resn his and name hb2) X-PLOR> or (resn asp and name hb2) X-PLOR> or (resn glu and (name hb2 or name hg2)) X-PLOR> or (resn lys and (name hb2 or name hg2 or name hd2 or name he2)) X-PLOR> or (resn arg and (name hb2 or name hg2 or name hd2))) X-PLOR> X-PLOR>loop meth X-PLOR> vector show element (segid) (id $id) X-PLOR> eval ($segid = $result) X-PLOR> vector show element (resid) (id $id) X-PLOR> eval ($resid = $result) X-PLOR> vector show element (name) (id $id) X-PLOR> eval ($name = $result - "2" + "%") X-PLOR> coor sele (segid $segid and resid $resid and name $name) end X-PLOR> if ($select = 2) then X-PLOR> vector do (store1 = store1 + 1) (segid $segid and resid $resid and name $name) X-PLOR> end if X-PLOR>end loop meth X-PLOR>} X-PLOR>for $loopid in id (name c*) loop meth X-PLOR> vector ident (store9) (bondedto(id $loopid) and name h*) X-PLOR> if ($select eq 2) then X-PLOR> vector do (store1 = store1 + 1) (store9) X-PLOR> end if X-PLOR>end loop meth X-PLOR>} X-PLOR> X-PLOR>set echo on message on end X-PLOR>parameter PARRDR> improper (store1) (store1) (all) (all) 0.0 TOKEN TOKEN SELRPN: 0 atoms have been selected out of 5538 SELRPN: 0 atoms have been selected out of 5538 SELRPN: 5538 atoms have been selected out of 5538 SELRPN: 5538 atoms have been selected out of 5538 PARRDR> improper (all) (all) (store1) (store1) 0.0 TOKEN TOKEN SELRPN: 5538 atoms have been selected out of 5538 SELRPN: 5538 atoms have been selected out of 5538 SELRPN: 0 atoms have been selected out of 5538 SELRPN: 0 atoms have been selected out of 5538 PARRDR>end X-PLOR> X-PLOR> X-PLOR>! since we do not use SHAKe, we increase the water bond angle energy constant X-PLOR>parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3381 atoms have been selected out of 5538 SELRPN: 3381 atoms have been selected out of 5538 SELRPN: 3381 atoms have been selected out of 5538 PARRDR>end X-PLOR> X-PLOR>! reduce angle force constant for some atoms X-PLOR>evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR>evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR>vector ident (store1) (store1 or resn tip3) SELRPN: 3381 atoms have been selected out of 5538 X-PLOR>parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 2157 atoms have been selected out of 5538 SELRPN: 2157 atoms have been selected out of 5538 SELRPN: 2157 atoms have been selected out of 5538 PARRDR> improper (not store1)(not store1)(not store1)(not store1) $kimpro TOKEN TOKEN SELRPN: 2157 atoms have been selected out of 5538 SELRPN: 2157 atoms have been selected out of 5538 SELRPN: 2157 atoms have been selected out of 5538 SELRPN: 2157 atoms have been selected out of 5538 PARRDR>end X-PLOR> X-PLOR>! in case we use planar restraints, we can switch off all impropers. X-PLOR>!parameter X-PLOR>! improper (all) (all) (all) (all) 0.0 TOKEN TOKEN X-PLOR>!end X-PLOR>!evaluate ($kplanar = 5) X-PLOR>!@planarf.xplor X-PLOR> X-PLOR>constraints fix (not segid w*) end SELRPN: 2157 atoms have been selected out of 5538 X-PLOR>minimize powell nstep=20 drop=100 end POWELL: number of degrees of freedom= 10143 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9907 exclusions and 5533 interactions(1-4) NBONDS: found 553527 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-1863.933 grad(E)=22.206 E(BOND)=1877.665 E(ANGL)=154.232 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=510.143 E(ELEC)=-11126.345 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-1952.006 grad(E)=21.504 E(BOND)=1882.436 E(ANGL)=161.258 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=501.862 E(ELEC)=-11217.933 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-2074.468 grad(E)=21.277 E(BOND)=1963.731 E(ANGL)=278.198 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=476.462 E(ELEC)=-11513.231 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-2233.257 grad(E)=20.768 E(BOND)=2079.973 E(ANGL)=206.783 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=457.352 E(ELEC)=-11697.736 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-2304.676 grad(E)=20.928 E(BOND)=2305.135 E(ANGL)=162.235 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=435.982 E(ELEC)=-11928.400 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-2536.325 grad(E)=20.748 E(BOND)=2346.254 E(ANGL)=165.018 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=442.288 E(ELEC)=-12210.256 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-2681.355 grad(E)=21.621 E(BOND)=2647.748 E(ANGL)=186.379 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=468.074 E(ELEC)=-12703.928 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-3045.141 grad(E)=23.000 E(BOND)=2500.264 E(ANGL)=248.364 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=527.549 E(ELEC)=-13041.690 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-3046.038 grad(E)=22.770 E(BOND)=2500.679 E(ANGL)=235.852 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=523.279 E(ELEC)=-13026.220 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-3410.226 grad(E)=21.999 E(BOND)=2475.354 E(ANGL)=240.885 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=582.930 E(ELEC)=-13429.766 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-3414.121 grad(E)=21.722 E(BOND)=2466.002 E(ANGL)=218.729 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=574.914 E(ELEC)=-13394.138 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-3567.663 grad(E)=21.052 E(BOND)=2232.740 E(ANGL)=199.562 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=565.498 E(ELEC)=-13285.835 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-3572.942 grad(E)=20.781 E(BOND)=2258.496 E(ANGL)=184.195 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=566.620 E(ELEC)=-13302.626 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-3643.677 grad(E)=20.542 E(BOND)=2172.240 E(ANGL)=166.635 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=563.126 E(ELEC)=-13266.051 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-3662.280 grad(E)=20.710 E(BOND)=2121.279 E(ANGL)=170.696 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=560.720 E(ELEC)=-13235.348 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-3718.914 grad(E)=20.906 E(BOND)=2058.785 E(ANGL)=253.043 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=546.385 E(ELEC)=-13297.499 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-3722.539 grad(E)=20.697 E(BOND)=2068.504 E(ANGL)=224.956 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=548.893 E(ELEC)=-13285.264 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-3814.824 grad(E)=20.623 E(BOND)=2028.026 E(ANGL)=220.596 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=540.785 E(ELEC)=-13324.604 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0011 ----------------------- | Etotal =-3897.504 grad(E)=21.087 E(BOND)=2036.277 E(ANGL)=222.418 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=533.105 E(ELEC)=-13409.675 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- NBONDS: found 553562 intra-atom interactions --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-4084.674 grad(E)=21.318 E(BOND)=2170.221 E(ANGL)=195.988 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=501.794 E(ELEC)=-13673.049 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>constraints fix (segid none) end SELRPN: 0 atoms have been selected out of 5538 X-PLOR>restraints harmonic HARMonic> reference = main RSTRAN: reference coordinates set to main ( REF:=MAIN ) HARMonic> exponent = 2 HARMonic>end X-PLOR>vector do (harm = 0) (all) SELRPN: 5538 atoms have been selected out of 5538 X-PLOR>vector do (harm = 10) (name ca) SELRPN: 133 atoms have been selected out of 5538 X-PLOR> X-PLOR>minimize powell nstep=20 drop=10 end POWELL: number of degrees of freedom= 16614 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-4084.674 grad(E)=21.318 E(BOND)=2170.221 E(ANGL)=195.988 | | E(DIHE)=479.321 E(IMPR)=1.711 E(VDW )=501.794 E(ELEC)=-13673.049 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6239.341 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-4105.891 grad(E)=21.117 E(BOND)=2152.934 E(ANGL)=196.569 | | E(DIHE)=479.152 E(IMPR)=1.716 E(VDW )=501.243 E(ELEC)=-13674.119 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6236.614 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-4287.781 grad(E)=19.349 E(BOND)=2004.590 E(ANGL)=203.526 | | E(DIHE)=477.641 E(IMPR)=1.771 E(VDW )=496.322 E(ELEC)=-13683.746 | | E(HARM)=0.007 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6212.109 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-5211.756 grad(E)=13.255 E(BOND)=1234.437 E(ANGL)=445.341 | | E(DIHE)=463.391 E(IMPR)=2.954 E(VDW )=451.162 E(ELEC)=-13780.170 | | E(HARM)=0.663 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=5970.467 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-5914.174 grad(E)=9.147 E(BOND)=813.909 E(ANGL)=530.235 | | E(DIHE)=454.479 E(IMPR)=4.552 E(VDW )=434.718 E(ELEC)=-13812.688 | | E(HARM)=1.026 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=5659.596 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-6354.812 grad(E)=12.054 E(BOND)=720.235 E(ANGL)=741.675 | | E(DIHE)=440.522 E(IMPR)=8.866 E(VDW )=421.794 E(ELEC)=-13865.660 | | E(HARM)=2.097 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=5175.659 | ------------------------------------------------------------------------------- NBONDS: found 553694 intra-atom interactions --------------- cycle= 7 ------ stepsize= 0.0007 ----------------------- | Etotal =-6762.434 grad(E)=18.888 E(BOND)=916.241 E(ANGL)=1053.271 | | E(DIHE)=420.877 E(IMPR)=24.508 E(VDW )=480.111 E(ELEC)=-13906.686 | | E(HARM)=4.558 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=4244.686 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= -0.0003 ----------------------- | Etotal =-6929.544 grad(E)=11.584 E(BOND)=601.044 E(ANGL)=905.191 | | E(DIHE)=427.038 E(IMPR)=17.699 E(VDW )=451.297 E(ELEC)=-13892.454 | | E(HARM)=3.326 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=4557.314 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-7563.068 grad(E)=9.541 E(BOND)=513.604 E(ANGL)=1072.673 | | E(DIHE)=406.071 E(IMPR)=33.445 E(VDW )=487.554 E(ELEC)=-13961.981 | | E(HARM)=5.995 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=3879.572 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0001 ----------------------- | Etotal =-7587.964 grad(E)=11.504 E(BOND)=585.357 E(ANGL)=1134.232 | | E(DIHE)=401.525 E(IMPR)=38.324 E(VDW )=499.233 E(ELEC)=-13978.571 | | E(HARM)=6.970 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=3724.966 | ------------------------------------------------------------------------------- NBONDS: found 553880 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0006 ----------------------- | Etotal =-8231.260 grad(E)=10.843 E(BOND)=615.917 E(ANGL)=1389.853 | | E(DIHE)=372.302 E(IMPR)=74.228 E(VDW )=510.378 E(ELEC)=-14109.764 | | E(HARM)=10.187 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=2905.639 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-8231.714 grad(E)=10.564 E(BOND)=603.262 E(ANGL)=1380.434 | | E(DIHE)=372.962 E(IMPR)=73.120 E(VDW )=509.646 E(ELEC)=-14106.403 | | E(HARM)=10.075 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=2925.191 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-8676.418 grad(E)=10.756 E(BOND)=702.624 E(ANGL)=1571.688 | | E(DIHE)=351.118 E(IMPR)=112.747 E(VDW )=514.139 E(ELEC)=-14273.228 | | E(HARM)=12.783 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=2331.712 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-8692.451 grad(E)=8.978 E(BOND)=622.973 E(ANGL)=1530.765 | | E(DIHE)=354.228 E(IMPR)=105.843 E(VDW )=509.323 E(ELEC)=-14247.077 | | E(HARM)=12.256 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=2419.237 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-9000.474 grad(E)=7.994 E(BOND)=665.317 E(ANGL)=1618.211 | | E(DIHE)=342.180 E(IMPR)=127.180 E(VDW )=524.194 E(ELEC)=-14387.652 | | E(HARM)=15.335 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=2094.762 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-9001.594 grad(E)=7.546 E(BOND)=648.148 E(ANGL)=1611.069 | | E(DIHE)=342.830 E(IMPR)=125.868 E(VDW )=522.681 E(ELEC)=-14379.673 | | E(HARM)=15.131 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=2112.352 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-9273.170 grad(E)=6.618 E(BOND)=612.566 E(ANGL)=1613.926 | | E(DIHE)=335.779 E(IMPR)=134.451 E(VDW )=544.780 E(ELEC)=-14446.113 | | E(HARM)=16.504 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1914.938 | ------------------------------------------------------------------------------- NBONDS: found 554140 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-9293.664 grad(E)=8.481 E(BOND)=657.641 E(ANGL)=1625.161 | | E(DIHE)=333.457 E(IMPR)=138.117 E(VDW )=557.243 E(ELEC)=-14470.150 | | E(HARM)=17.107 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1847.761 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0005 ----------------------- | Etotal =-9605.359 grad(E)=7.312 E(BOND)=559.263 E(ANGL)=1616.836 | | E(DIHE)=323.755 E(IMPR)=149.415 E(VDW )=621.771 E(ELEC)=-14525.564 | | E(HARM)=20.341 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1628.823 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-9606.491 grad(E)=7.728 E(BOND)=565.691 E(ANGL)=1618.826 | | E(DIHE)=323.219 E(IMPR)=150.302 E(VDW )=627.565 E(ELEC)=-14529.089 | | E(HARM)=20.594 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1616.400 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR>minimize powell nstep=20 drop=10 end POWELL: number of degrees of freedom= 16614 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9606.491 grad(E)=7.728 E(BOND)=565.691 E(ANGL)=1618.826 | | E(DIHE)=323.219 E(IMPR)=150.302 E(VDW )=627.565 E(ELEC)=-14529.089 | | E(HARM)=20.594 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1616.400 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-9616.327 grad(E)=7.477 E(BOND)=558.331 E(ANGL)=1617.060 | | E(DIHE)=323.164 E(IMPR)=150.169 E(VDW )=627.111 E(ELEC)=-14529.320 | | E(HARM)=20.586 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1616.571 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-9690.086 grad(E)=5.512 E(BOND)=505.421 E(ANGL)=1602.107 | | E(DIHE)=322.684 E(IMPR)=148.981 E(VDW )=623.410 E(ELEC)=-14531.390 | | E(HARM)=20.531 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1618.171 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-9759.225 grad(E)=5.639 E(BOND)=474.337 E(ANGL)=1574.407 | | E(DIHE)=321.713 E(IMPR)=146.380 E(VDW )=617.315 E(ELEC)=-14536.082 | | E(HARM)=20.471 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1622.234 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0003 ----------------------- | Etotal =-9868.381 grad(E)=3.648 E(BOND)=432.170 E(ANGL)=1520.893 | | E(DIHE)=321.044 E(IMPR)=142.931 E(VDW )=608.105 E(ELEC)=-14544.068 | | E(HARM)=20.762 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1629.783 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0002 ----------------------- | Etotal =-9882.986 grad(E)=4.751 E(BOND)=444.714 E(ANGL)=1497.598 | | E(DIHE)=320.770 E(IMPR)=141.271 E(VDW )=605.589 E(ELEC)=-14548.222 | | E(HARM)=20.952 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1634.343 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-9995.650 grad(E)=4.125 E(BOND)=441.819 E(ANGL)=1416.083 | | E(DIHE)=319.647 E(IMPR)=136.756 E(VDW )=597.788 E(ELEC)=-14571.278 | | E(HARM)=20.689 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1642.847 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0002 ----------------------- | Etotal =-10005.322 grad(E)=5.449 E(BOND)=466.393 E(ANGL)=1389.597 | | E(DIHE)=319.312 E(IMPR)=135.233 E(VDW )=596.575 E(ELEC)=-14580.314 | | E(HARM)=20.639 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1647.243 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-10158.201 grad(E)=4.834 E(BOND)=471.673 E(ANGL)=1264.745 | | E(DIHE)=317.649 E(IMPR)=129.636 E(VDW )=600.468 E(ELEC)=-14634.445 | | E(HARM)=20.782 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1671.291 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0002 ----------------------- | Etotal =-10168.560 grad(E)=6.170 E(BOND)=501.435 E(ANGL)=1231.433 | | E(DIHE)=317.285 E(IMPR)=128.279 E(VDW )=603.322 E(ELEC)=-14652.697 | | E(HARM)=20.898 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1681.486 | ------------------------------------------------------------------------------- NBONDS: found 554497 intra-atom interactions --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-10345.645 grad(E)=4.988 E(BOND)=469.737 E(ANGL)=1119.666 | | E(DIHE)=313.283 E(IMPR)=126.586 E(VDW )=612.632 E(ELEC)=-14726.700 | | E(HARM)=21.745 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1717.407 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-10346.843 grad(E)=5.394 E(BOND)=477.090 E(ANGL)=1112.658 | | E(DIHE)=312.983 E(IMPR)=126.648 E(VDW )=613.819 E(ELEC)=-14733.337 | | E(HARM)=21.848 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1721.449 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-10464.961 grad(E)=5.698 E(BOND)=460.840 E(ANGL)=1061.311 | | E(DIHE)=307.512 E(IMPR)=131.024 E(VDW )=618.713 E(ELEC)=-14790.721 | | E(HARM)=22.723 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1723.637 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-10466.340 grad(E)=5.152 E(BOND)=452.447 E(ANGL)=1064.403 | | E(DIHE)=308.012 E(IMPR)=130.492 E(VDW )=617.815 E(ELEC)=-14785.136 | | E(HARM)=22.615 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1723.014 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-10586.005 grad(E)=5.225 E(BOND)=446.236 E(ANGL)=1044.998 | | E(DIHE)=299.198 E(IMPR)=135.023 E(VDW )=635.906 E(ELEC)=-14848.443 | | E(HARM)=24.090 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1676.987 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0001 ----------------------- | Etotal =-10587.443 grad(E)=5.796 E(BOND)=455.595 E(ANGL)=1044.494 | | E(DIHE)=298.181 E(IMPR)=135.665 E(VDW )=638.791 E(ELEC)=-14856.218 | | E(HARM)=24.291 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1671.759 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0005 ----------------------- | Etotal =-10761.391 grad(E)=4.556 E(BOND)=433.543 E(ANGL)=1024.677 | | E(DIHE)=288.840 E(IMPR)=143.686 E(VDW )=667.319 E(ELEC)=-14933.166 | | E(HARM)=27.536 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1586.175 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0004 ----------------------- | Etotal =-10802.186 grad(E)=6.595 E(BOND)=480.072 E(ANGL)=1024.922 | | E(DIHE)=282.510 E(IMPR)=151.204 E(VDW )=696.735 E(ELEC)=-14993.331 | | E(HARM)=30.366 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1525.336 | ------------------------------------------------------------------------------- NBONDS: found 555035 intra-atom interactions --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-10977.581 grad(E)=7.755 E(BOND)=527.815 E(ANGL)=1041.158 | | E(DIHE)=271.659 E(IMPR)=171.402 E(VDW )=774.919 E(ELEC)=-15130.715 | | E(HARM)=38.538 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1327.643 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= -0.0001 ----------------------- | Etotal =-10984.234 grad(E)=6.471 E(BOND)=495.709 E(ANGL)=1033.402 | | E(DIHE)=273.109 E(IMPR)=167.832 E(VDW )=760.340 E(ELEC)=-15108.669 | | E(HARM)=37.114 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1356.927 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR>vector do (mass = 100) (all) SELRPN: 5538 atoms have been selected out of 5538 X-PLOR>vector do (fbeta = 0) (all) SELRPN: 5538 atoms have been selected out of 5538 X-PLOR>vector do (fbeta = 20. {1/ps} ) ( not name h* ) SELRPN: 2203 atoms have been selected out of 5538 X-PLOR> X-PLOR>for $bath in (100 200 300 400 500) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> dynamics langevin DYNAmics> nstep=50 timest=0.005 {ps} DYNAmics> iasvel=maxwell firsttemperature = $bath DYNAmics> tbath=$bath tcoupling = true DYNAmics> nprint=50 iprfrq=50 ! statistics output DYNAmics> end DYNAMC: number of degrees of freedom= 16614 ASSVEL: velocities assigned at 100.0000 K, SEED= 0.199026987E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.39753 0.11712 0.27065 velocity [A/ps] : -0.02706 -0.00132 0.02014 ang. mom. [amu A/ps] : -14966.24449 121244.10505-156274.53893 kin. ener. [Kcal/mol] : 0.75419 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.39753 0.11712 0.27065 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-9331.825 E(kin)=1652.409 temperature=100.100 | | Etotal =-10984.234 grad(E)=6.471 E(BOND)=495.709 E(ANGL)=1033.402 | | E(DIHE)=273.109 E(IMPR)=167.832 E(VDW )=760.340 E(ELEC)=-15108.669 | | E(HARM)=37.114 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=1356.927 | ------------------------------------------------------------------------------- NBONDS: found 555278 intra-atom interactions NBONDS: found 555711 intra-atom interactions NBONDS: found 556377 intra-atom interactions NBONDS: found 557002 intra-atom interactions NBONDS: found 557641 intra-atom interactions --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=-9953.636 E(kin)=2181.893 temperature=132.175 | | Etotal =-12135.529 grad(E)=10.990 E(BOND)=710.165 E(ANGL)=1247.298 | | E(DIHE)=264.320 E(IMPR)=297.085 E(VDW )=975.920 E(ELEC)=-16241.626 | | E(HARM)=102.934 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=508.376 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9337.362 E(kin)=1865.472 temperature=113.007 | | Etotal =-11202.834 grad(E)=12.513 E(BOND)=688.918 E(ANGL)=1374.232 | | E(DIHE)=268.556 E(IMPR)=238.506 E(VDW )=886.032 E(ELEC)=-15558.952 | | E(HARM)=60.728 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=839.146 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=265.021 E(kin)=317.699 temperature=19.246 | | Etotal =537.327 grad(E)=1.663 E(BOND)=65.607 E(ANGL)=115.367 | | E(DIHE)=5.876 E(IMPR)=36.185 E(VDW )=62.376 E(ELEC)=353.412 | | E(HARM)=19.564 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=234.719 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.39691 0.11655 0.27069 velocity [A/ps] : 0.00719 -0.00503 0.00205 ang. mom. [amu A/ps] : -27802.28244 -957.69918 -29005.26198 kin. ener. [Kcal/mol] : 0.05381 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>end loop heat X-PLOR>for $bath in (100 200 300 400 500) loop heat FOR LOOP: symbol BATH set to 200.000 (real) X-PLOR> dynamics langevin DYNAmics> nstep=50 timest=0.005 {ps} DYNAmics> iasvel=maxwell firsttemperature = $bath DYNAmics> tbath=$bath tcoupling = true DYNAmics> nprint=50 iprfrq=50 ! statistics output DYNAmics> end DYNAMC: number of degrees of freedom= 16614 ASSVEL: velocities assigned at 200.0000 K, SEED= 742827.000 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.39691 0.11655 0.27069 velocity [A/ps] : -0.00962 -0.01729 0.01162 ang. mom. [amu A/ps] : -47757.80730 -69603.21214-119089.72684 kin. ener. [Kcal/mol] : 0.34840 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.39691 0.11655 0.27069 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-8856.358 E(kin)=3279.171 temperature=198.646 | | Etotal =-12135.529 grad(E)=10.990 E(BOND)=710.165 E(ANGL)=1247.298 | | E(DIHE)=264.320 E(IMPR)=297.085 E(VDW )=975.920 E(ELEC)=-16241.626 | | E(HARM)=102.934 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=508.376 | ------------------------------------------------------------------------------- NBONDS: found 558139 intra-atom interactions NBONDS: found 558518 intra-atom interactions NBONDS: found 559189 intra-atom interactions --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=-7795.762 E(kin)=3476.708 temperature=210.613 | | Etotal =-11272.470 grad(E)=19.954 E(BOND)=1246.746 E(ANGL)=1378.445 | | E(DIHE)=292.257 E(IMPR)=273.432 E(VDW )=891.904 E(ELEC)=-16127.883 | | E(HARM)=137.045 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=635.583 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8018.776 E(kin)=3072.217 temperature=186.109 | | Etotal =-11090.994 grad(E)=20.042 E(BOND)=1138.749 E(ANGL)=1567.235 | | E(DIHE)=285.338 E(IMPR)=289.312 E(VDW )=1025.508 E(ELEC)=-16059.169 | | E(HARM)=113.417 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=548.616 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=364.403 E(kin)=299.308 temperature=18.132 | | Etotal =241.893 grad(E)=2.238 E(BOND)=98.078 E(ANGL)=107.668 | | E(DIHE)=8.378 E(IMPR)=14.562 E(VDW )=68.473 E(ELEC)=86.728 | | E(HARM)=9.737 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=45.500 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.39677 0.11546 0.27048 velocity [A/ps] : 0.00268 -0.00738 -0.00251 ang. mom. [amu A/ps] : -59201.85109 -36765.94798 -109.73980 kin. ener. [Kcal/mol] : 0.04494 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>end loop heat X-PLOR>for $bath in (100 200 300 400 500) loop heat FOR LOOP: symbol BATH set to 300.000 (real) X-PLOR> dynamics langevin DYNAmics> nstep=50 timest=0.005 {ps} DYNAmics> iasvel=maxwell firsttemperature = $bath DYNAmics> tbath=$bath tcoupling = true DYNAmics> nprint=50 iprfrq=50 ! statistics output DYNAmics> end DYNAMC: number of degrees of freedom= 16614 ASSVEL: velocities assigned at 300.0000 K, SEED= 496115381. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.39677 0.11546 0.27048 velocity [A/ps] : -0.00161 0.03239 0.02245 ang. mom. [amu A/ps] : 179958.42914 9075.84994 230868.31224 kin. ener. [Kcal/mol] : 1.02959 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.39677 0.11546 0.27048 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-6389.907 E(kin)=4882.564 temperature=295.777 | | Etotal =-11272.470 grad(E)=19.954 E(BOND)=1246.746 E(ANGL)=1378.445 | | E(DIHE)=292.257 E(IMPR)=273.432 E(VDW )=891.904 E(ELEC)=-16127.883 | | E(HARM)=137.045 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=635.583 | ------------------------------------------------------------------------------- NBONDS: found 559730 intra-atom interactions NBONDS: found 560127 intra-atom interactions NBONDS: found 560584 intra-atom interactions --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=-5043.579 E(kin)=5107.130 temperature=309.381 | | Etotal =-10150.710 grad(E)=25.780 E(BOND)=1804.939 E(ANGL)=1779.175 | | E(DIHE)=288.826 E(IMPR)=360.891 E(VDW )=986.884 E(ELEC)=-15987.833 | | E(HARM)=173.487 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=442.922 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5448.001 E(kin)=4654.256 temperature=281.946 | | Etotal =-10102.258 grad(E)=26.157 E(BOND)=1690.268 E(ANGL)=1904.496 | | E(DIHE)=295.572 E(IMPR)=322.483 E(VDW )=1028.855 E(ELEC)=-15982.999 | | E(HARM)=148.091 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=490.978 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=436.406 E(kin)=265.704 temperature=16.096 | | Etotal =285.706 grad(E)=1.729 E(BOND)=101.025 E(ANGL)=134.860 | | E(DIHE)=8.418 E(IMPR)=23.116 E(VDW )=55.479 E(ELEC)=82.653 | | E(HARM)=10.889 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=45.600 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.39605 0.11536 0.26933 velocity [A/ps] : 0.00791 -0.00135 -0.00679 ang. mom. [amu A/ps] : -56910.17571 -44597.56035 68044.39404 kin. ener. [Kcal/mol] : 0.07308 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>end loop heat X-PLOR>for $bath in (100 200 300 400 500) loop heat FOR LOOP: symbol BATH set to 400.000 (real) X-PLOR> dynamics langevin DYNAmics> nstep=50 timest=0.005 {ps} DYNAmics> iasvel=maxwell firsttemperature = $bath DYNAmics> tbath=$bath tcoupling = true DYNAmics> nprint=50 iprfrq=50 ! statistics output DYNAmics> end DYNAMC: number of degrees of freedom= 16614 ASSVEL: velocities assigned at 400.0000 K, SEED= 0.143563126E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.39605 0.11536 0.26933 velocity [A/ps] : -0.01661 -0.00375 0.03340 ang. mom. [amu A/ps] :-102528.81852-221012.26664 369274.66730 kin. ener. [Kcal/mol] : 0.93019 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.39605 0.11536 0.26933 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-3501.381 E(kin)=6649.329 temperature=402.804 | | Etotal =-10150.710 grad(E)=25.780 E(BOND)=1804.939 E(ANGL)=1779.175 | | E(DIHE)=288.826 E(IMPR)=360.891 E(VDW )=986.884 E(ELEC)=-15987.833 | | E(HARM)=173.487 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=442.922 | ------------------------------------------------------------------------------- NBONDS: found 561364 intra-atom interactions NBONDS: found 561856 intra-atom interactions NBONDS: found 562242 intra-atom interactions --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=-2061.844 E(kin)=6767.216 temperature=409.946 | | Etotal =-8829.060 grad(E)=30.835 E(BOND)=2228.166 E(ANGL)=2135.980 | | E(DIHE)=292.858 E(IMPR)=359.707 E(VDW )=833.878 E(ELEC)=-15426.322 | | E(HARM)=180.024 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=566.647 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2582.599 E(kin)=6279.637 temperature=380.409 | | Etotal =-8862.237 grad(E)=31.249 E(BOND)=2182.544 E(ANGL)=2294.775 | | E(DIHE)=287.482 E(IMPR)=359.987 E(VDW )=1036.650 E(ELEC)=-15671.248 | | E(HARM)=170.923 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=476.650 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=452.629 E(kin)=240.918 temperature=14.594 | | Etotal =344.677 grad(E)=1.655 E(BOND)=90.445 E(ANGL)=147.422 | | E(DIHE)=5.574 E(IMPR)=2.923 E(VDW )=73.632 E(ELEC)=182.584 | | E(HARM)=3.712 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=34.166 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.39413 0.11520 0.26889 velocity [A/ps] : 0.01324 -0.00136 -0.00290 ang. mom. [amu A/ps] : -89397.85621 76067.20387 51938.06654 kin. ener. [Kcal/mol] : 0.12275 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>end loop heat X-PLOR>for $bath in (100 200 300 400 500) loop heat FOR LOOP: symbol BATH set to 500.000 (real) X-PLOR> dynamics langevin DYNAmics> nstep=50 timest=0.005 {ps} DYNAmics> iasvel=maxwell firsttemperature = $bath DYNAmics> tbath=$bath tcoupling = true DYNAmics> nprint=50 iprfrq=50 ! statistics output DYNAmics> end DYNAMC: number of degrees of freedom= 16614 ASSVEL: velocities assigned at 500.0000 K, SEED= 0.140067350E+10 ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.39413 0.11520 0.26889 velocity [A/ps] : -0.02753 0.02435 -0.01470 ang. mom. [amu A/ps] : 371610.10981 -87400.47037 -51606.46241 kin. ener. [Kcal/mol] : 1.03687 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.39413 0.11520 0.26889 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-433.061 E(kin)=8395.999 temperature=508.614 | | Etotal =-8829.060 grad(E)=30.835 E(BOND)=2228.166 E(ANGL)=2135.980 | | E(DIHE)=292.858 E(IMPR)=359.707 E(VDW )=833.878 E(ELEC)=-15426.322 | | E(HARM)=180.024 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=566.647 | ------------------------------------------------------------------------------- NBONDS: found 562744 intra-atom interactions NBONDS: found 562894 intra-atom interactions NBONDS: found 563226 intra-atom interactions NBONDS: found 563596 intra-atom interactions --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=919.537 E(kin)=8338.276 temperature=505.118 | | Etotal =-7418.739 grad(E)=35.537 E(BOND)=2756.835 E(ANGL)=2546.279 | | E(DIHE)=334.601 E(IMPR)=397.108 E(VDW )=794.874 E(ELEC)=-14910.140 | | E(HARM)=207.735 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=453.968 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=430.103 E(kin)=7942.857 temperature=481.164 | | Etotal =-7512.754 grad(E)=35.465 E(BOND)=2694.649 E(ANGL)=2642.753 | | E(DIHE)=316.176 E(IMPR)=401.313 E(VDW )=923.492 E(ELEC)=-15166.359 | | E(HARM)=187.225 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=487.997 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=429.546 E(kin)=221.071 temperature=13.392 | | Etotal =319.095 grad(E)=1.272 E(BOND)=100.716 E(ANGL)=131.156 | | E(DIHE)=9.172 E(IMPR)=19.138 E(VDW )=61.530 E(ELEC)=163.044 | | E(HARM)=11.679 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=34.564 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -0.39323 0.11473 0.26817 velocity [A/ps] : 0.00918 -0.00573 -0.00499 ang. mom. [amu A/ps] : -62816.64144 25230.13927 49168.37950 kin. ener. [Kcal/mol] : 0.09400 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR>end loop heat X-PLOR>for $bath in (100 200 300 400 500) loop heat X-PLOR> dynamics langevin X-PLOR> nstep=50 timest=0.005 {ps} X-PLOR> iasvel=maxwell firsttemperature = $bath X-PLOR> tbath=$bath tcoupling = true X-PLOR> nprint=50 iprfrq=50 ! statistics output X-PLOR> end X-PLOR>end loop heat X-PLOR> X-PLOR>vector do (harm = 0) (all) SELRPN: 5538 atoms have been selected out of 5538 X-PLOR> X-PLOR>dynamics langevin DYNAmics> nstep=2500 timest=0.005 {ps} DYNAmics> iasvel=maxwell firsttemperature = $bath DYNAmics> tbath=$bath tcoupling = true DYNAmics> nprint=50 iprfrq=50 ! statistics output DYNAmics>end DYNAMC: number of degrees of freedom= 16614 ASSVEL: velocities assigned at 500.0000 K, SEED= 871598077. ASSVEL: maxwell distribution CENMAS: Information about center of free masses position [A] : -0.39323 0.11473 0.26817 velocity [A/ps] : 0.00436 0.02972 0.01924 ang. mom. [amu A/ps] :-197117.33708-228842.37201-177699.44919 kin. ener. [Kcal/mol] : 0.84202 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -0.39323 0.11473 0.26817 velocity [A/ps] : 0.00000 0.00000 0.00000 ang. mom. [amu A/ps] : 0.00000 0.00000 0.00000 kin. ener. [Kcal/mol] : 0.00000 --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=722.513 E(kin)=8348.987 temperature=505.766 | | Etotal =-7626.474 grad(E)=35.530 E(BOND)=2756.835 E(ANGL)=2546.279 | | E(DIHE)=334.601 E(IMPR)=397.108 E(VDW )=794.874 E(ELEC)=-14910.140 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=453.968 | ------------------------------------------------------------------------------- NBONDS: found 563852 intra-atom interactions NBONDS: found 564344 intra-atom interactions NBONDS: found 565022 intra-atom interactions NBONDS: found 565737 intra-atom interactions --------------- step= 50 at 0.25000 ps -------------------------------- | E(kin)+E(total)=962.519 E(kin)=8556.022 temperature=518.308 | | Etotal =-7593.503 grad(E)=34.941 E(BOND)=2697.019 E(ANGL)=2517.047 | | E(DIHE)=300.521 E(IMPR)=380.438 E(VDW )=821.496 E(ELEC)=-14790.038 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=480.014 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=898.746 E(kin)=8199.232 temperature=496.695 | | Etotal =-7300.486 grad(E)=36.126 E(BOND)=2800.372 E(ANGL)=2743.774 | | E(DIHE)=319.300 E(IMPR)=403.919 E(VDW )=848.083 E(ELEC)=-14867.358 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=451.425 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=95.911 E(kin)=104.319 temperature=6.319 | | Etotal =108.602 grad(E)=0.483 E(BOND)=60.228 E(ANGL)=76.100 | | E(DIHE)=13.195 E(IMPR)=17.236 E(VDW )=23.095 E(ELEC)=43.195 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=16.705 | ------------------------------------------------------------------------------- NBONDS: found 566720 intra-atom interactions NBONDS: found 567952 intra-atom interactions NBONDS: found 569164 intra-atom interactions NBONDS: found 570233 intra-atom interactions --------------- step= 100 at 0.50000 ps -------------------------------- | E(kin)+E(total)=665.581 E(kin)=8417.168 temperature=509.897 | | Etotal =-7751.587 grad(E)=35.318 E(BOND)=2708.993 E(ANGL)=2540.973 | | E(DIHE)=299.373 E(IMPR)=393.460 E(VDW )=781.626 E(ELEC)=-14881.578 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=405.567 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=802.752 E(kin)=8327.007 temperature=504.435 | | Etotal =-7524.255 grad(E)=35.896 E(BOND)=2754.466 E(ANGL)=2676.428 | | E(DIHE)=299.129 E(IMPR)=386.863 E(VDW )=734.123 E(ELEC)=-14789.791 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=414.528 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=79.495 E(kin)=63.799 temperature=3.865 | | Etotal =100.932 grad(E)=0.542 E(BOND)=46.471 E(ANGL)=57.508 | | E(DIHE)=9.930 E(IMPR)=11.013 E(VDW )=33.024 E(ELEC)=55.027 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=30.796 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=850.749 E(kin)=8263.120 temperature=500.565 | | Etotal =-7412.370 grad(E)=36.011 E(BOND)=2777.419 E(ANGL)=2710.101 | | E(DIHE)=309.215 E(IMPR)=395.391 E(VDW )=791.103 E(ELEC)=-14828.575 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=432.976 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=100.314 E(kin)=107.508 temperature=6.513 | | Etotal =153.327 grad(E)=0.526 E(BOND)=58.483 E(ANGL)=75.386 | | E(DIHE)=15.430 E(IMPR)=16.790 E(VDW )=63.708 E(ELEC)=62.858 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=30.888 | ------------------------------------------------------------------------------- NBONDS: found 571600 intra-atom interactions NBONDS: found 573252 intra-atom interactions NBONDS: found 575018 intra-atom interactions NBONDS: found 576710 intra-atom interactions --------------- step= 150 at 0.75000 ps -------------------------------- | E(kin)+E(total)=396.153 E(kin)=8307.096 temperature=503.229 | | Etotal =-7910.943 grad(E)=35.184 E(BOND)=2611.761 E(ANGL)=2606.141 | | E(DIHE)=351.884 E(IMPR)=362.297 E(VDW )=731.676 E(ELEC)=-14928.862 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=354.162 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=503.512 E(kin)=8318.634 temperature=503.928 | | Etotal =-7815.123 grad(E)=35.279 E(BOND)=2691.564 E(ANGL)=2629.595 | | E(DIHE)=324.388 E(IMPR)=387.726 E(VDW )=778.107 E(ELEC)=-14986.227 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=359.724 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=74.914 E(kin)=46.082 temperature=2.792 | | Etotal =70.774 grad(E)=0.350 E(BOND)=47.279 E(ANGL)=43.472 | | E(DIHE)=12.100 E(IMPR)=12.251 E(VDW )=42.006 E(ELEC)=42.531 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=27.421 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=735.003 E(kin)=8281.625 temperature=501.686 | | Etotal =-7546.621 grad(E)=35.767 E(BOND)=2748.801 E(ANGL)=2683.265 | | E(DIHE)=314.272 E(IMPR)=392.836 E(VDW )=786.771 E(ELEC)=-14881.125 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=408.559 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=188.078 E(kin)=95.383 temperature=5.778 | | Etotal =231.060 grad(E)=0.587 E(BOND)=68.288 E(ANGL)=76.544 | | E(DIHE)=16.084 E(IMPR)=15.844 E(VDW )=57.719 E(ELEC)=93.596 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=45.597 | ------------------------------------------------------------------------------- NBONDS: found 578642 intra-atom interactions NBONDS: found 580338 intra-atom interactions NBONDS: found 582178 intra-atom interactions NBONDS: found 583871 intra-atom interactions --------------- step= 200 at 1.00000 ps -------------------------------- | E(kin)+E(total)=292.052 E(kin)=8330.836 temperature=504.667 | | Etotal =-8038.784 grad(E)=35.238 E(BOND)=2614.021 E(ANGL)=2577.370 | | E(DIHE)=346.597 E(IMPR)=391.260 E(VDW )=832.569 E(ELEC)=-15155.629 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=355.029 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=349.843 E(kin)=8281.177 temperature=501.659 | | Etotal =-7931.334 grad(E)=35.056 E(BOND)=2659.401 E(ANGL)=2602.815 | | E(DIHE)=352.364 E(IMPR)=399.042 E(VDW )=764.037 E(ELEC)=-15042.699 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=333.707 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.345 E(kin)=50.069 temperature=3.033 | | Etotal =63.355 grad(E)=0.394 E(BOND)=47.092 E(ANGL)=52.351 | | E(DIHE)=6.424 E(IMPR)=16.370 E(VDW )=56.620 E(ELEC)=66.813 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=10.515 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=638.713 E(kin)=8281.513 temperature=501.679 | | Etotal =-7642.799 grad(E)=35.589 E(BOND)=2726.451 E(ANGL)=2663.153 | | E(DIHE)=323.795 E(IMPR)=394.388 E(VDW )=781.088 E(ELEC)=-14921.519 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=389.846 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=233.389 E(kin)=86.315 temperature=5.229 | | Etotal =262.290 grad(E)=0.626 E(BOND)=74.501 E(ANGL)=79.328 | | E(DIHE)=21.826 E(IMPR)=16.201 E(VDW )=58.284 E(ELEC)=112.165 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=51.357 | ------------------------------------------------------------------------------- NBONDS: found 585760 intra-atom interactions NBONDS: found 587255 intra-atom interactions NBONDS: found 589303 intra-atom interactions NBONDS: found 590902 intra-atom interactions --------------- step= 250 at 1.25000 ps -------------------------------- | E(kin)+E(total)=65.159 E(kin)=8263.552 temperature=500.591 | | Etotal =-8198.393 grad(E)=34.678 E(BOND)=2592.361 E(ANGL)=2649.662 | | E(DIHE)=324.636 E(IMPR)=385.532 E(VDW )=869.015 E(ELEC)=-15365.700 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=346.101 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=145.984 E(kin)=8306.726 temperature=503.206 | | Etotal =-8160.742 grad(E)=34.756 E(BOND)=2628.568 E(ANGL)=2581.951 | | E(DIHE)=349.475 E(IMPR)=383.273 E(VDW )=887.650 E(ELEC)=-15317.425 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=325.767 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.728 E(kin)=41.337 temperature=2.504 | | Etotal =51.198 grad(E)=0.227 E(BOND)=31.248 E(ANGL)=39.174 | | E(DIHE)=8.793 E(IMPR)=3.042 E(VDW )=21.332 E(ELEC)=50.139 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=27.439 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=540.168 E(kin)=8286.555 temperature=501.984 | | Etotal =-7746.388 grad(E)=35.422 E(BOND)=2706.874 E(ANGL)=2646.912 | | E(DIHE)=328.931 E(IMPR)=392.165 E(VDW )=802.400 E(ELEC)=-15000.700 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=377.030 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=288.547 E(kin)=80.023 temperature=4.848 | | Etotal =313.820 grad(E)=0.659 E(BOND)=78.541 E(ANGL)=79.977 | | E(DIHE)=22.407 E(IMPR)=15.219 E(VDW )=68.011 E(ELEC)=188.802 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=54.014 | ------------------------------------------------------------------------------- NBONDS: found 592893 intra-atom interactions NBONDS: found 594955 intra-atom interactions NBONDS: found 596775 intra-atom interactions NBONDS: found 598291 intra-atom interactions NBONDS: found 599969 intra-atom interactions --------------- step= 300 at 1.50000 ps -------------------------------- | E(kin)+E(total)=-144.510 E(kin)=8292.557 temperature=502.348 | | Etotal =-8437.068 grad(E)=34.343 E(BOND)=2570.614 E(ANGL)=2559.131 | | E(DIHE)=346.870 E(IMPR)=378.592 E(VDW )=866.902 E(ELEC)=-15484.815 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=325.640 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-26.689 E(kin)=8307.936 temperature=503.280 | | Etotal =-8334.624 grad(E)=34.477 E(BOND)=2599.686 E(ANGL)=2594.022 | | E(DIHE)=344.484 E(IMPR)=378.496 E(VDW )=903.226 E(ELEC)=-15480.301 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=325.762 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.925 E(kin)=42.577 temperature=2.579 | | Etotal =81.504 grad(E)=0.213 E(BOND)=38.088 E(ANGL)=44.333 | | E(DIHE)=11.198 E(IMPR)=10.293 E(VDW )=33.768 E(ELEC)=46.365 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=14.819 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=445.691 E(kin)=8290.119 temperature=502.200 | | Etotal =-7844.427 grad(E)=35.265 E(BOND)=2689.009 E(ANGL)=2638.097 | | E(DIHE)=331.523 E(IMPR)=389.887 E(VDW )=819.204 E(ELEC)=-15080.634 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=368.485 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=338.541 E(kin)=75.512 temperature=4.574 | | Etotal =362.264 grad(E)=0.703 E(BOND)=83.535 E(ANGL)=77.758 | | E(DIHE)=21.746 E(IMPR)=15.382 E(VDW )=73.869 E(ELEC)=249.019 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=53.226 | ------------------------------------------------------------------------------- NBONDS: found 601644 intra-atom interactions NBONDS: found 603428 intra-atom interactions NBONDS: found 605176 intra-atom interactions NBONDS: found 606684 intra-atom interactions --------------- step= 350 at 1.75000 ps -------------------------------- | E(kin)+E(total)=-198.933 E(kin)=8230.045 temperature=498.561 | | Etotal =-8428.978 grad(E)=34.000 E(BOND)=2523.517 E(ANGL)=2641.212 | | E(DIHE)=312.884 E(IMPR)=416.982 E(VDW )=629.254 E(ELEC)=-15274.426 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=321.598 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-168.840 E(kin)=8264.369 temperature=500.640 | | Etotal =-8433.209 grad(E)=34.218 E(BOND)=2564.232 E(ANGL)=2584.812 | | E(DIHE)=326.239 E(IMPR)=384.146 E(VDW )=792.742 E(ELEC)=-15393.477 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=308.095 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.040 E(kin)=46.656 temperature=2.826 | | Etotal =49.893 grad(E)=0.295 E(BOND)=43.403 E(ANGL)=33.319 | | E(DIHE)=9.724 E(IMPR)=12.532 E(VDW )=92.621 E(ELEC)=91.345 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=10.267 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=357.901 E(kin)=8286.440 temperature=501.977 | | Etotal =-7928.539 grad(E)=35.115 E(BOND)=2671.184 E(ANGL)=2630.485 | | E(DIHE)=330.768 E(IMPR)=389.067 E(VDW )=815.424 E(ELEC)=-15125.325 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=359.858 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=380.153 E(kin)=72.661 temperature=4.402 | | Etotal =394.070 grad(E)=0.755 E(BOND)=90.315 E(ANGL)=75.424 | | E(DIHE)=20.549 E(IMPR)=15.142 E(VDW )=77.384 E(ELEC)=257.542 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=53.758 | ------------------------------------------------------------------------------- NBONDS: found 608567 intra-atom interactions NBONDS: found 609996 intra-atom interactions NBONDS: found 612174 intra-atom interactions NBONDS: found 614072 intra-atom interactions --------------- step= 400 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-261.301 E(kin)=8242.614 temperature=499.323 | | Etotal =-8503.915 grad(E)=34.076 E(BOND)=2556.801 E(ANGL)=2659.536 | | E(DIHE)=330.755 E(IMPR)=413.832 E(VDW )=771.682 E(ELEC)=-15558.296 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=321.774 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-202.201 E(kin)=8271.568 temperature=501.077 | | Etotal =-8473.769 grad(E)=34.099 E(BOND)=2556.455 E(ANGL)=2623.548 | | E(DIHE)=321.394 E(IMPR)=413.096 E(VDW )=703.413 E(ELEC)=-15414.161 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=322.486 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.161 E(kin)=45.492 temperature=2.756 | | Etotal =58.288 grad(E)=0.257 E(BOND)=30.974 E(ANGL)=37.162 | | E(DIHE)=9.004 E(IMPR)=7.987 E(VDW )=41.717 E(ELEC)=70.261 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=13.064 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=287.889 E(kin)=8284.581 temperature=501.865 | | Etotal =-7996.693 grad(E)=34.988 E(BOND)=2656.843 E(ANGL)=2629.618 | | E(DIHE)=329.597 E(IMPR)=392.070 E(VDW )=801.423 E(ELEC)=-15161.430 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=355.187 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=401.045 E(kin)=70.018 temperature=4.242 | | Etotal =410.876 grad(E)=0.787 E(BOND)=93.256 E(ANGL)=71.803 | | E(DIHE)=19.729 E(IMPR)=16.485 E(VDW )=82.641 E(ELEC)=260.343 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=51.988 | ------------------------------------------------------------------------------- NBONDS: found 615958 intra-atom interactions NBONDS: found 617928 intra-atom interactions NBONDS: found 619703 intra-atom interactions NBONDS: found 621437 intra-atom interactions --------------- step= 450 at 2.25000 ps -------------------------------- | E(kin)+E(total)=-205.839 E(kin)=8220.650 temperature=497.992 | | Etotal =-8426.489 grad(E)=33.624 E(BOND)=2520.773 E(ANGL)=2601.919 | | E(DIHE)=351.317 E(IMPR)=435.221 E(VDW )=725.347 E(ELEC)=-15412.957 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=351.890 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-281.684 E(kin)=8236.623 temperature=498.960 | | Etotal =-8518.307 grad(E)=34.047 E(BOND)=2554.974 E(ANGL)=2625.828 | | E(DIHE)=349.300 E(IMPR)=422.966 E(VDW )=772.870 E(ELEC)=-15560.842 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=316.596 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.396 E(kin)=72.155 temperature=4.371 | | Etotal =89.292 grad(E)=0.340 E(BOND)=29.427 E(ANGL)=34.913 | | E(DIHE)=8.511 E(IMPR)=13.080 E(VDW )=17.596 E(ELEC)=71.062 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=11.691 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=224.603 E(kin)=8279.253 temperature=501.542 | | Etotal =-8054.650 grad(E)=34.884 E(BOND)=2645.524 E(ANGL)=2629.197 | | E(DIHE)=331.786 E(IMPR)=395.503 E(VDW )=798.250 E(ELEC)=-15205.809 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=350.899 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=418.515 E(kin)=71.857 temperature=4.353 | | Etotal =421.687 grad(E)=0.807 E(BOND)=94.083 E(ANGL)=68.699 | | E(DIHE)=19.808 E(IMPR)=18.837 E(VDW )=78.649 E(ELEC)=276.704 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=50.643 | ------------------------------------------------------------------------------- NBONDS: found 623824 intra-atom interactions NBONDS: found 626029 intra-atom interactions NBONDS: found 628097 intra-atom interactions NBONDS: found 630279 intra-atom interactions --------------- step= 500 at 2.50000 ps -------------------------------- | E(kin)+E(total)=-299.257 E(kin)=8289.955 temperature=502.190 | | Etotal =-8589.213 grad(E)=34.048 E(BOND)=2528.560 E(ANGL)=2558.901 | | E(DIHE)=315.396 E(IMPR)=424.948 E(VDW )=794.578 E(ELEC)=-15505.576 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=293.980 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-203.695 E(kin)=8282.694 temperature=501.750 | | Etotal =-8486.389 grad(E)=34.284 E(BOND)=2570.599 E(ANGL)=2602.890 | | E(DIHE)=332.118 E(IMPR)=449.683 E(VDW )=716.445 E(ELEC)=-15469.976 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=311.850 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.163 E(kin)=63.973 temperature=3.875 | | Etotal =94.321 grad(E)=0.369 E(BOND)=40.579 E(ANGL)=53.977 | | E(DIHE)=10.977 E(IMPR)=14.479 E(VDW )=22.848 E(ELEC)=31.391 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=24.602 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=181.773 E(kin)=8279.597 temperature=501.563 | | Etotal =-8097.824 grad(E)=34.824 E(BOND)=2638.032 E(ANGL)=2626.566 | | E(DIHE)=331.819 E(IMPR)=400.921 E(VDW )=790.070 E(ELEC)=-15232.226 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=346.994 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=417.613 E(kin)=71.116 temperature=4.308 | | Etotal =421.549 grad(E)=0.795 E(BOND)=92.932 E(ANGL)=67.833 | | E(DIHE)=19.110 E(IMPR)=24.587 E(VDW )=78.877 E(ELEC)=274.386 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=50.060 | ------------------------------------------------------------------------------- NBONDS: found 632301 intra-atom interactions NBONDS: found 634365 intra-atom interactions NBONDS: found 636754 intra-atom interactions NBONDS: found 638104 intra-atom interactions --------------- step= 550 at 2.75000 ps -------------------------------- | E(kin)+E(total)=-410.448 E(kin)=8346.990 temperature=505.645 | | Etotal =-8757.438 grad(E)=34.101 E(BOND)=2538.296 E(ANGL)=2648.723 | | E(DIHE)=363.259 E(IMPR)=362.269 E(VDW )=750.993 E(ELEC)=-15730.354 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=309.377 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-343.489 E(kin)=8284.617 temperature=501.867 | | Etotal =-8628.107 grad(E)=33.996 E(BOND)=2540.759 E(ANGL)=2613.793 | | E(DIHE)=331.654 E(IMPR)=387.519 E(VDW )=745.443 E(ELEC)=-15567.003 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=319.728 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.767 E(kin)=62.331 temperature=3.776 | | Etotal =77.014 grad(E)=0.379 E(BOND)=37.530 E(ANGL)=36.581 | | E(DIHE)=18.121 E(IMPR)=18.638 E(VDW )=40.854 E(ELEC)=62.661 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=10.904 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=134.022 E(kin)=8280.053 temperature=501.590 | | Etotal =-8146.031 grad(E)=34.748 E(BOND)=2629.189 E(ANGL)=2625.405 | | E(DIHE)=331.804 E(IMPR)=399.703 E(VDW )=786.013 E(ELEC)=-15262.660 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=344.515 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=425.950 E(kin)=70.377 temperature=4.263 | | Etotal =430.497 grad(E)=0.803 E(BOND)=93.601 E(ANGL)=65.712 | | E(DIHE)=19.022 E(IMPR)=24.413 E(VDW )=77.281 E(ELEC)=279.397 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=48.481 | ------------------------------------------------------------------------------- NBONDS: found 640068 intra-atom interactions NBONDS: found 642347 intra-atom interactions NBONDS: found 644152 intra-atom interactions NBONDS: found 646437 intra-atom interactions --------------- step= 600 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-572.722 E(kin)=8311.418 temperature=503.491 | | Etotal =-8884.140 grad(E)=33.748 E(BOND)=2513.637 E(ANGL)=2645.181 | | E(DIHE)=325.860 E(IMPR)=429.623 E(VDW )=669.210 E(ELEC)=-15788.651 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=321.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-503.341 E(kin)=8294.074 temperature=502.440 | | Etotal =-8797.416 grad(E)=33.717 E(BOND)=2521.051 E(ANGL)=2610.306 | | E(DIHE)=335.901 E(IMPR)=409.168 E(VDW )=774.308 E(ELEC)=-15746.221 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=298.072 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.055 E(kin)=58.917 temperature=3.569 | | Etotal =64.643 grad(E)=0.365 E(BOND)=38.638 E(ANGL)=37.728 | | E(DIHE)=9.949 E(IMPR)=19.016 E(VDW )=45.461 E(ELEC)=22.728 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=14.088 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=80.908 E(kin)=8281.222 temperature=501.661 | | Etotal =-8200.313 grad(E)=34.662 E(BOND)=2620.177 E(ANGL)=2624.147 | | E(DIHE)=332.146 E(IMPR)=400.492 E(VDW )=785.037 E(ELEC)=-15302.957 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=340.645 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=444.332 E(kin)=69.602 temperature=4.216 | | Etotal =450.159 grad(E)=0.827 E(BOND)=95.125 E(ANGL)=63.987 | | E(DIHE)=18.472 E(IMPR)=24.152 E(VDW )=75.215 E(ELEC)=299.103 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=48.331 | ------------------------------------------------------------------------------- NBONDS: found 648045 intra-atom interactions NBONDS: found 649607 intra-atom interactions NBONDS: found 651630 intra-atom interactions NBONDS: found 653311 intra-atom interactions --------------- step= 650 at 3.25000 ps -------------------------------- | E(kin)+E(total)=-682.932 E(kin)=8240.088 temperature=499.170 | | Etotal =-8923.021 grad(E)=33.366 E(BOND)=2516.486 E(ANGL)=2596.506 | | E(DIHE)=358.666 E(IMPR)=407.233 E(VDW )=771.023 E(ELEC)=-15834.554 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=261.619 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-658.490 E(kin)=8278.689 temperature=501.508 | | Etotal =-8937.179 grad(E)=33.488 E(BOND)=2494.971 E(ANGL)=2569.828 | | E(DIHE)=345.465 E(IMPR)=414.558 E(VDW )=727.827 E(ELEC)=-15782.679 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=292.851 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.729 E(kin)=44.466 temperature=2.694 | | Etotal =35.605 grad(E)=0.196 E(BOND)=33.039 E(ANGL)=31.232 | | E(DIHE)=8.179 E(IMPR)=12.532 E(VDW )=39.885 E(ELEC)=22.497 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=22.453 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=24.031 E(kin)=8281.027 temperature=501.649 | | Etotal =-8256.995 grad(E)=34.572 E(BOND)=2610.546 E(ANGL)=2619.968 | | E(DIHE)=333.170 E(IMPR)=401.574 E(VDW )=780.637 E(ELEC)=-15339.858 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=336.968 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=470.251 E(kin)=68.003 temperature=4.119 | | Etotal =475.087 grad(E)=0.855 E(BOND)=97.723 E(ANGL)=63.749 | | E(DIHE)=18.241 E(IMPR)=23.760 E(VDW )=74.679 E(ELEC)=314.580 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=48.551 | ------------------------------------------------------------------------------- NBONDS: found 654753 intra-atom interactions NBONDS: found 656632 intra-atom interactions NBONDS: found 658112 intra-atom interactions NBONDS: found 659642 intra-atom interactions NBONDS: found 661398 intra-atom interactions --------------- step= 700 at 3.50000 ps -------------------------------- | E(kin)+E(total)=-737.041 E(kin)=8252.748 temperature=499.936 | | Etotal =-8989.789 grad(E)=33.113 E(BOND)=2514.443 E(ANGL)=2573.063 | | E(DIHE)=349.374 E(IMPR)=434.003 E(VDW )=710.533 E(ELEC)=-15877.875 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=306.670 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-707.674 E(kin)=8268.333 temperature=500.881 | | Etotal =-8976.008 grad(E)=33.446 E(BOND)=2489.337 E(ANGL)=2573.218 | | E(DIHE)=351.277 E(IMPR)=409.808 E(VDW )=738.255 E(ELEC)=-15838.423 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=300.520 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.393 E(kin)=40.477 temperature=2.452 | | Etotal =42.937 grad(E)=0.247 E(BOND)=28.382 E(ANGL)=37.845 | | E(DIHE)=4.677 E(IMPR)=12.837 E(VDW )=24.709 E(ELEC)=32.173 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=12.731 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-28.233 E(kin)=8280.120 temperature=501.595 | | Etotal =-8308.353 grad(E)=34.492 E(BOND)=2601.888 E(ANGL)=2616.629 | | E(DIHE)=334.463 E(IMPR)=402.162 E(VDW )=777.609 E(ELEC)=-15375.470 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=334.365 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=490.788 E(kin)=66.496 temperature=4.028 | | Etotal =493.970 grad(E)=0.876 E(BOND)=99.497 E(ANGL)=63.411 | | E(DIHE)=18.228 E(IMPR)=23.249 E(VDW )=73.084 E(ELEC)=329.321 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=47.838 | ------------------------------------------------------------------------------- NBONDS: found 662637 intra-atom interactions NBONDS: found 664281 intra-atom interactions NBONDS: found 666061 intra-atom interactions NBONDS: found 667807 intra-atom interactions --------------- step= 750 at 3.75000 ps -------------------------------- | E(kin)+E(total)=-794.980 E(kin)=8261.132 temperature=500.444 | | Etotal =-9056.112 grad(E)=33.242 E(BOND)=2431.115 E(ANGL)=2700.087 | | E(DIHE)=319.321 E(IMPR)=422.419 E(VDW )=675.758 E(ELEC)=-15892.020 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=287.208 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-751.088 E(kin)=8269.594 temperature=500.957 | | Etotal =-9020.682 grad(E)=33.352 E(BOND)=2481.218 E(ANGL)=2542.814 | | E(DIHE)=351.260 E(IMPR)=422.179 E(VDW )=694.218 E(ELEC)=-15819.913 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=307.543 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.452 E(kin)=54.493 temperature=3.301 | | Etotal =63.548 grad(E)=0.256 E(BOND)=30.274 E(ANGL)=61.976 | | E(DIHE)=15.857 E(IMPR)=5.142 E(VDW )=14.385 E(ELEC)=29.762 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=29.941 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-76.424 E(kin)=8279.418 temperature=501.552 | | Etotal =-8355.842 grad(E)=34.416 E(BOND)=2593.843 E(ANGL)=2611.708 | | E(DIHE)=335.583 E(IMPR)=403.496 E(VDW )=772.050 E(ELEC)=-15405.100 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=332.577 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=507.331 E(kin)=65.817 temperature=3.987 | | Etotal =509.491 grad(E)=0.895 E(BOND)=101.029 E(ANGL)=65.939 | | E(DIHE)=18.559 E(IMPR)=23.047 E(VDW )=73.700 E(ELEC)=337.005 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=47.333 | ------------------------------------------------------------------------------- NBONDS: found 669171 intra-atom interactions NBONDS: found 670774 intra-atom interactions NBONDS: found 672645 intra-atom interactions NBONDS: found 674082 intra-atom interactions --------------- step= 800 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-835.957 E(kin)=8219.575 temperature=497.927 | | Etotal =-9055.532 grad(E)=33.434 E(BOND)=2497.112 E(ANGL)=2584.432 | | E(DIHE)=303.498 E(IMPR)=383.584 E(VDW )=631.909 E(ELEC)=-15784.588 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=328.521 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-810.294 E(kin)=8264.617 temperature=500.655 | | Etotal =-9074.910 grad(E)=33.304 E(BOND)=2479.133 E(ANGL)=2566.343 | | E(DIHE)=308.061 E(IMPR)=397.538 E(VDW )=672.136 E(ELEC)=-15807.053 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=308.931 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.954 E(kin)=40.967 temperature=2.482 | | Etotal =43.291 grad(E)=0.180 E(BOND)=33.953 E(ANGL)=47.813 | | E(DIHE)=12.901 E(IMPR)=11.865 E(VDW )=25.175 E(ELEC)=56.541 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=22.970 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-122.290 E(kin)=8278.493 temperature=501.496 | | Etotal =-8400.784 grad(E)=34.346 E(BOND)=2586.674 E(ANGL)=2608.873 | | E(DIHE)=333.863 E(IMPR)=403.124 E(VDW )=765.805 E(ELEC)=-15430.222 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=331.099 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=522.367 E(kin)=64.644 temperature=3.916 | | Etotal =523.231 grad(E)=0.909 E(BOND)=102.039 E(ANGL)=65.876 | | E(DIHE)=19.434 E(IMPR)=22.558 E(VDW )=75.609 E(ELEC)=340.794 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=46.542 | ------------------------------------------------------------------------------- NBONDS: found 675756 intra-atom interactions NBONDS: found 677251 intra-atom interactions NBONDS: found 679013 intra-atom interactions NBONDS: found 680435 intra-atom interactions --------------- step= 850 at 4.25000 ps -------------------------------- | E(kin)+E(total)=-825.366 E(kin)=8251.160 temperature=499.840 | | Etotal =-9076.526 grad(E)=33.307 E(BOND)=2519.548 E(ANGL)=2527.781 | | E(DIHE)=288.114 E(IMPR)=413.091 E(VDW )=640.195 E(ELEC)=-15776.238 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=310.984 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-827.841 E(kin)=8251.660 temperature=499.870 | | Etotal =-9079.500 grad(E)=33.220 E(BOND)=2470.763 E(ANGL)=2552.906 | | E(DIHE)=285.615 E(IMPR)=397.921 E(VDW )=665.494 E(ELEC)=-15756.819 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=304.621 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.502 E(kin)=33.797 temperature=2.047 | | Etotal =35.782 grad(E)=0.213 E(BOND)=31.960 E(ANGL)=50.505 | | E(DIHE)=11.437 E(IMPR)=29.842 E(VDW )=38.279 E(ELEC)=17.505 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=30.865 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-163.793 E(kin)=8276.915 temperature=501.400 | | Etotal =-8440.708 grad(E)=34.280 E(BOND)=2579.856 E(ANGL)=2605.581 | | E(DIHE)=331.025 E(IMPR)=402.818 E(VDW )=759.905 E(ELEC)=-15449.433 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=329.541 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=533.278 E(kin)=63.562 temperature=3.850 | | Etotal =532.208 grad(E)=0.922 E(BOND)=102.973 E(ANGL)=66.392 | | E(DIHE)=22.182 E(IMPR)=23.082 E(VDW )=77.613 E(ELEC)=339.458 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=46.191 | ------------------------------------------------------------------------------- NBONDS: found 681916 intra-atom interactions NBONDS: found 683627 intra-atom interactions NBONDS: found 685193 intra-atom interactions NBONDS: found 686625 intra-atom interactions --------------- step= 900 at 4.50000 ps -------------------------------- | E(kin)+E(total)=-869.523 E(kin)=8370.418 temperature=507.065 | | Etotal =-9239.942 grad(E)=32.658 E(BOND)=2358.619 E(ANGL)=2627.188 | | E(DIHE)=281.263 E(IMPR)=402.361 E(VDW )=665.360 E(ELEC)=-15843.132 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=268.400 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-815.902 E(kin)=8265.914 temperature=500.734 | | Etotal =-9081.815 grad(E)=33.249 E(BOND)=2461.023 E(ANGL)=2576.097 | | E(DIHE)=283.639 E(IMPR)=421.695 E(VDW )=641.045 E(ELEC)=-15749.392 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=284.078 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.023 E(kin)=62.016 temperature=3.757 | | Etotal =68.313 grad(E)=0.279 E(BOND)=40.083 E(ANGL)=37.531 | | E(DIHE)=5.306 E(IMPR)=12.287 E(VDW )=23.081 E(ELEC)=32.174 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=12.730 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-200.022 E(kin)=8276.304 temperature=501.363 | | Etotal =-8476.325 grad(E)=34.223 E(BOND)=2573.254 E(ANGL)=2603.943 | | E(DIHE)=328.392 E(IMPR)=403.867 E(VDW )=753.301 E(ELEC)=-15466.098 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=327.016 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=539.365 E(kin)=63.527 temperature=3.848 | | Etotal =537.898 grad(E)=0.929 E(BOND)=104.137 E(ANGL)=65.474 | | E(DIHE)=24.168 E(IMPR)=23.028 E(VDW )=80.374 E(ELEC)=337.059 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=46.179 | ------------------------------------------------------------------------------- NBONDS: found 688219 intra-atom interactions NBONDS: found 689357 intra-atom interactions NBONDS: found 690833 intra-atom interactions NBONDS: found 692176 intra-atom interactions --------------- step= 950 at 4.75000 ps -------------------------------- | E(kin)+E(total)=-1019.286 E(kin)=8274.251 temperature=501.239 | | Etotal =-9293.537 grad(E)=33.118 E(BOND)=2490.122 E(ANGL)=2504.829 | | E(DIHE)=278.588 E(IMPR)=408.427 E(VDW )=631.519 E(ELEC)=-15914.185 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=307.164 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-934.664 E(kin)=8293.456 temperature=502.402 | | Etotal =-9228.120 grad(E)=33.126 E(BOND)=2456.142 E(ANGL)=2570.775 | | E(DIHE)=285.348 E(IMPR)=409.235 E(VDW )=639.123 E(ELEC)=-15883.408 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=294.665 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.631 E(kin)=47.664 temperature=2.887 | | Etotal =74.205 grad(E)=0.295 E(BOND)=36.328 E(ANGL)=41.942 | | E(DIHE)=9.301 E(IMPR)=5.779 E(VDW )=22.485 E(ELEC)=39.277 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=18.730 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-238.687 E(kin)=8277.206 temperature=501.418 | | Etotal =-8515.893 grad(E)=34.165 E(BOND)=2567.090 E(ANGL)=2602.197 | | E(DIHE)=326.127 E(IMPR)=404.149 E(VDW )=747.292 E(ELEC)=-15488.061 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=325.313 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=550.130 E(kin)=62.909 temperature=3.811 | | Etotal =550.070 grad(E)=0.939 E(BOND)=105.010 E(ANGL)=64.874 | | E(DIHE)=25.501 E(IMPR)=22.485 E(VDW )=82.442 E(ELEC)=341.165 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=45.727 | ------------------------------------------------------------------------------- NBONDS: found 693464 intra-atom interactions NBONDS: found 694734 intra-atom interactions NBONDS: found 695789 intra-atom interactions NBONDS: found 696704 intra-atom interactions --------------- step= 1000 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-974.609 E(kin)=8325.812 temperature=504.362 | | Etotal =-9300.420 grad(E)=33.157 E(BOND)=2467.467 E(ANGL)=2558.728 | | E(DIHE)=277.105 E(IMPR)=408.377 E(VDW )=561.094 E(ELEC)=-15858.429 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=285.239 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-981.643 E(kin)=8244.606 temperature=499.443 | | Etotal =-9226.249 grad(E)=33.089 E(BOND)=2438.796 E(ANGL)=2534.883 | | E(DIHE)=275.434 E(IMPR)=413.798 E(VDW )=613.482 E(ELEC)=-15806.900 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=304.257 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.041 E(kin)=63.167 temperature=3.827 | | Etotal =66.871 grad(E)=0.218 E(BOND)=44.451 E(ANGL)=29.522 | | E(DIHE)=11.335 E(IMPR)=9.060 E(VDW )=26.836 E(ELEC)=46.217 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=22.656 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-275.835 E(kin)=8275.576 temperature=501.319 | | Etotal =-8551.411 grad(E)=34.111 E(BOND)=2560.676 E(ANGL)=2598.831 | | E(DIHE)=323.592 E(IMPR)=404.632 E(VDW )=740.601 E(ELEC)=-15504.003 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=324.260 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=560.174 E(kin)=63.321 temperature=3.836 | | Etotal =558.248 grad(E)=0.946 E(BOND)=106.566 E(ANGL)=65.246 | | E(DIHE)=27.318 E(IMPR)=22.109 E(VDW )=85.693 E(ELEC)=339.867 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=45.090 | ------------------------------------------------------------------------------- NBONDS: found 697904 intra-atom interactions NBONDS: found 699227 intra-atom interactions NBONDS: found 700136 intra-atom interactions NBONDS: found 701036 intra-atom interactions --------------- step= 1050 at 5.25000 ps -------------------------------- | E(kin)+E(total)=-1016.573 E(kin)=8158.746 temperature=494.242 | | Etotal =-9175.319 grad(E)=33.486 E(BOND)=2535.700 E(ANGL)=2511.341 | | E(DIHE)=294.961 E(IMPR)=410.798 E(VDW )=645.331 E(ELEC)=-15868.333 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=294.884 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1005.778 E(kin)=8260.517 temperature=500.407 | | Etotal =-9266.295 grad(E)=33.119 E(BOND)=2455.530 E(ANGL)=2556.338 | | E(DIHE)=285.893 E(IMPR)=405.193 E(VDW )=615.688 E(ELEC)=-15886.079 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=301.141 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.992 E(kin)=53.738 temperature=3.255 | | Etotal =54.806 grad(E)=0.327 E(BOND)=48.357 E(ANGL)=36.055 | | E(DIHE)=7.461 E(IMPR)=9.111 E(VDW )=40.110 E(ELEC)=41.207 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=15.159 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-310.594 E(kin)=8274.859 temperature=501.276 | | Etotal =-8585.453 grad(E)=34.064 E(BOND)=2555.669 E(ANGL)=2596.808 | | E(DIHE)=321.797 E(IMPR)=404.658 E(VDW )=734.653 E(ELEC)=-15522.197 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=323.159 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=568.354 E(kin)=62.980 temperature=3.815 | | Etotal =565.793 grad(E)=0.950 E(BOND)=106.903 E(ANGL)=64.793 | | E(DIHE)=27.890 E(IMPR)=21.668 E(VDW )=88.192 E(ELEC)=341.629 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=44.401 | ------------------------------------------------------------------------------- NBONDS: found 701851 intra-atom interactions NBONDS: found 702929 intra-atom interactions NBONDS: found 703605 intra-atom interactions NBONDS: found 704187 intra-atom interactions --------------- step= 1100 at 5.50000 ps -------------------------------- | E(kin)+E(total)=-922.076 E(kin)=8284.725 temperature=501.874 | | Etotal =-9206.801 grad(E)=33.473 E(BOND)=2452.559 E(ANGL)=2612.889 | | E(DIHE)=296.392 E(IMPR)=394.139 E(VDW )=547.093 E(ELEC)=-15787.304 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=277.431 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-953.910 E(kin)=8233.152 temperature=498.749 | | Etotal =-9187.062 grad(E)=33.195 E(BOND)=2458.845 E(ANGL)=2564.677 | | E(DIHE)=285.833 E(IMPR)=392.177 E(VDW )=654.336 E(ELEC)=-15850.326 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=307.396 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.127 E(kin)=50.886 temperature=3.083 | | Etotal =53.879 grad(E)=0.253 E(BOND)=36.177 E(ANGL)=39.833 | | E(DIHE)=8.628 E(IMPR)=6.031 E(VDW )=67.060 E(ELEC)=72.402 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=26.096 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-339.836 E(kin)=8272.963 temperature=501.161 | | Etotal =-8612.799 grad(E)=34.024 E(BOND)=2551.268 E(ANGL)=2595.347 | | E(DIHE)=320.162 E(IMPR)=404.091 E(VDW )=731.002 E(ELEC)=-15537.112 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=322.443 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=571.275 E(kin)=63.082 temperature=3.821 | | Etotal =566.927 grad(E)=0.947 E(BOND)=106.654 E(ANGL)=64.220 | | E(DIHE)=28.319 E(IMPR)=21.368 E(VDW )=88.930 E(ELEC)=341.050 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=43.859 | ------------------------------------------------------------------------------- NBONDS: found 705123 intra-atom interactions NBONDS: found 706025 intra-atom interactions NBONDS: found 706581 intra-atom interactions NBONDS: found 707130 intra-atom interactions --------------- step= 1150 at 5.75000 ps -------------------------------- | E(kin)+E(total)=-1061.674 E(kin)=8208.736 temperature=497.270 | | Etotal =-9270.410 grad(E)=33.204 E(BOND)=2487.895 E(ANGL)=2559.476 | | E(DIHE)=311.332 E(IMPR)=393.043 E(VDW )=590.855 E(ELEC)=-15919.352 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=306.339 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-999.901 E(kin)=8287.145 temperature=502.020 | | Etotal =-9287.046 grad(E)=33.065 E(BOND)=2446.256 E(ANGL)=2530.009 | | E(DIHE)=288.583 E(IMPR)=388.546 E(VDW )=564.929 E(ELEC)=-15806.137 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=300.768 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.638 E(kin)=62.948 temperature=3.813 | | Etotal =67.788 grad(E)=0.359 E(BOND)=35.493 E(ANGL)=42.834 | | E(DIHE)=8.354 E(IMPR)=7.657 E(VDW )=18.453 E(ELEC)=45.874 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=9.409 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-368.534 E(kin)=8273.580 temperature=501.198 | | Etotal =-8642.114 grad(E)=33.983 E(BOND)=2546.702 E(ANGL)=2592.506 | | E(DIHE)=318.789 E(IMPR)=403.415 E(VDW )=723.782 E(ELEC)=-15548.809 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=321.500 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=574.753 E(kin)=63.142 temperature=3.825 | | Etotal =571.435 grad(E)=0.950 E(BOND)=106.742 E(ANGL)=64.824 | | E(DIHE)=28.489 E(IMPR)=21.197 E(VDW )=93.416 E(ELEC)=338.171 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=43.166 | ------------------------------------------------------------------------------- NBONDS: found 707767 intra-atom interactions NBONDS: found 708556 intra-atom interactions NBONDS: found 709250 intra-atom interactions NBONDS: found 709753 intra-atom interactions --------------- step= 1200 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1112.908 E(kin)=8287.198 temperature=502.023 | | Etotal =-9400.106 grad(E)=32.894 E(BOND)=2484.040 E(ANGL)=2441.671 | | E(DIHE)=306.147 E(IMPR)=393.325 E(VDW )=580.703 E(ELEC)=-15907.979 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=301.987 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1090.192 E(kin)=8268.829 temperature=500.911 | | Etotal =-9359.021 grad(E)=32.902 E(BOND)=2431.179 E(ANGL)=2522.738 | | E(DIHE)=304.796 E(IMPR)=394.602 E(VDW )=618.230 E(ELEC)=-15931.166 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=300.600 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.888 E(kin)=43.246 temperature=2.620 | | Etotal =45.819 grad(E)=0.250 E(BOND)=49.369 E(ANGL)=42.824 | | E(DIHE)=9.771 E(IMPR)=9.506 E(VDW )=24.204 E(ELEC)=42.884 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=6.814 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-398.603 E(kin)=8273.382 temperature=501.186 | | Etotal =-8671.985 grad(E)=33.938 E(BOND)=2541.888 E(ANGL)=2589.599 | | E(DIHE)=318.206 E(IMPR)=403.048 E(VDW )=719.384 E(ELEC)=-15564.741 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=320.630 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=580.850 E(kin)=62.447 temperature=3.783 | | Etotal =577.531 grad(E)=0.956 E(BOND)=107.488 E(ANGL)=65.558 | | E(DIHE)=28.100 E(IMPR)=20.916 E(VDW )=93.980 E(ELEC)=339.866 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=42.486 | ------------------------------------------------------------------------------- NBONDS: found 710060 intra-atom interactions NBONDS: found 710751 intra-atom interactions NBONDS: found 711030 intra-atom interactions NBONDS: found 711250 intra-atom interactions --------------- step= 1250 at 6.25000 ps -------------------------------- | E(kin)+E(total)=-1113.279 E(kin)=8204.450 temperature=497.011 | | Etotal =-9317.729 grad(E)=33.027 E(BOND)=2456.779 E(ANGL)=2534.053 | | E(DIHE)=298.006 E(IMPR)=400.769 E(VDW )=567.284 E(ELEC)=-15855.364 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=280.744 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1077.220 E(kin)=8252.240 temperature=499.906 | | Etotal =-9329.460 grad(E)=32.990 E(BOND)=2449.976 E(ANGL)=2501.382 | | E(DIHE)=299.691 E(IMPR)=395.190 E(VDW )=591.408 E(ELEC)=-15870.894 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=303.788 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.326 E(kin)=59.644 temperature=3.613 | | Etotal =63.545 grad(E)=0.290 E(BOND)=44.816 E(ANGL)=32.668 | | E(DIHE)=11.111 E(IMPR)=9.610 E(VDW )=55.609 E(ELEC)=35.912 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=21.675 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-425.748 E(kin)=8272.536 temperature=501.135 | | Etotal =-8698.284 grad(E)=33.900 E(BOND)=2538.212 E(ANGL)=2586.071 | | E(DIHE)=317.466 E(IMPR)=402.734 E(VDW )=714.265 E(ELEC)=-15576.987 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=319.956 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=584.474 E(kin)=62.475 temperature=3.785 | | Etotal =580.484 grad(E)=0.957 E(BOND)=107.220 E(ANGL)=66.839 | | E(DIHE)=27.859 E(IMPR)=20.641 E(VDW )=96.081 E(ELEC)=338.437 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=41.983 | ------------------------------------------------------------------------------- NBONDS: found 711651 intra-atom interactions NBONDS: found 711825 intra-atom interactions NBONDS: found 711972 intra-atom interactions NBONDS: found 712136 intra-atom interactions --------------- step= 1300 at 6.50000 ps -------------------------------- | E(kin)+E(total)=-1037.842 E(kin)=8330.301 temperature=504.634 | | Etotal =-9368.143 grad(E)=32.943 E(BOND)=2497.526 E(ANGL)=2460.139 | | E(DIHE)=290.691 E(IMPR)=409.558 E(VDW )=552.449 E(ELEC)=-15867.668 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=289.162 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1087.208 E(kin)=8236.030 temperature=498.924 | | Etotal =-9323.238 grad(E)=32.990 E(BOND)=2439.421 E(ANGL)=2522.202 | | E(DIHE)=297.974 E(IMPR)=402.340 E(VDW )=601.942 E(ELEC)=-15883.425 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=296.307 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.471 E(kin)=48.931 temperature=2.964 | | Etotal =56.843 grad(E)=0.189 E(BOND)=45.443 E(ANGL)=34.912 | | E(DIHE)=5.481 E(IMPR)=14.151 E(VDW )=33.348 E(ELEC)=64.837 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=12.634 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-451.189 E(kin)=8271.132 temperature=501.050 | | Etotal =-8722.321 grad(E)=33.865 E(BOND)=2534.412 E(ANGL)=2583.614 | | E(DIHE)=316.716 E(IMPR)=402.718 E(VDW )=709.945 E(ELEC)=-15588.773 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=319.046 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=587.093 E(kin)=62.405 temperature=3.780 | | Etotal =581.867 grad(E)=0.955 E(BOND)=107.212 E(ANGL)=67.033 | | E(DIHE)=27.595 E(IMPR)=20.429 E(VDW )=96.881 E(ELEC)=337.296 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=41.492 | ------------------------------------------------------------------------------- NBONDS: found 712285 intra-atom interactions NBONDS: found 712465 intra-atom interactions NBONDS: found 712437 intra-atom interactions NBONDS: found 712164 intra-atom interactions --------------- step= 1350 at 6.75000 ps -------------------------------- | E(kin)+E(total)=-1082.400 E(kin)=8229.864 temperature=498.550 | | Etotal =-9312.263 grad(E)=33.276 E(BOND)=2486.620 E(ANGL)=2555.437 | | E(DIHE)=278.093 E(IMPR)=395.007 E(VDW )=484.923 E(ELEC)=-15834.677 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=322.334 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1079.401 E(kin)=8265.185 temperature=500.690 | | Etotal =-9344.586 grad(E)=33.015 E(BOND)=2434.351 E(ANGL)=2535.610 | | E(DIHE)=278.244 E(IMPR)=415.419 E(VDW )=490.440 E(ELEC)=-15796.132 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=297.483 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.099 E(kin)=59.214 temperature=3.587 | | Etotal =56.788 grad(E)=0.235 E(BOND)=56.842 E(ANGL)=58.159 | | E(DIHE)=6.155 E(IMPR)=16.651 E(VDW )=27.312 E(ELEC)=40.165 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=13.318 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-474.456 E(kin)=8270.912 temperature=501.037 | | Etotal =-8745.368 grad(E)=33.833 E(BOND)=2530.706 E(ANGL)=2581.836 | | E(DIHE)=315.291 E(IMPR)=403.189 E(VDW )=701.815 E(ELEC)=-15596.453 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=318.248 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=588.219 E(kin)=62.300 temperature=3.774 | | Etotal =583.060 grad(E)=0.952 E(BOND)=107.450 E(ANGL)=67.338 | | E(DIHE)=28.062 E(IMPR)=20.443 E(VDW )=103.848 E(ELEC)=333.389 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=41.000 | ------------------------------------------------------------------------------- NBONDS: found 712443 intra-atom interactions NBONDS: found 712996 intra-atom interactions NBONDS: found 713171 intra-atom interactions NBONDS: found 713014 intra-atom interactions --------------- step= 1400 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1074.786 E(kin)=8256.499 temperature=500.164 | | Etotal =-9331.285 grad(E)=33.337 E(BOND)=2424.992 E(ANGL)=2580.340 | | E(DIHE)=290.342 E(IMPR)=431.965 E(VDW )=621.002 E(ELEC)=-15979.924 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=299.997 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1077.527 E(kin)=8252.096 temperature=499.897 | | Etotal =-9329.622 grad(E)=33.060 E(BOND)=2443.703 E(ANGL)=2535.524 | | E(DIHE)=290.901 E(IMPR)=407.023 E(VDW )=550.796 E(ELEC)=-15855.599 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=298.029 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.708 E(kin)=34.764 temperature=2.106 | | Etotal =36.088 grad(E)=0.219 E(BOND)=31.563 E(ANGL)=24.948 | | E(DIHE)=4.399 E(IMPR)=10.726 E(VDW )=47.631 E(ELEC)=78.523 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=26.506 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-495.994 E(kin)=8270.240 temperature=500.996 | | Etotal =-8766.234 grad(E)=33.806 E(BOND)=2527.599 E(ANGL)=2580.182 | | E(DIHE)=314.420 E(IMPR)=403.326 E(VDW )=696.421 E(ELEC)=-15605.708 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=317.526 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=588.365 E(kin)=61.628 temperature=3.733 | | Etotal =582.769 grad(E)=0.947 E(BOND)=106.908 E(ANGL)=66.848 | | E(DIHE)=27.938 E(IMPR)=20.189 E(VDW )=106.140 E(ELEC)=331.227 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=40.744 | ------------------------------------------------------------------------------- NBONDS: found 713002 intra-atom interactions NBONDS: found 712988 intra-atom interactions NBONDS: found 713080 intra-atom interactions NBONDS: found 712689 intra-atom interactions --------------- step= 1450 at 7.25000 ps -------------------------------- | E(kin)+E(total)=-1023.640 E(kin)=8264.989 temperature=500.678 | | Etotal =-9288.629 grad(E)=33.342 E(BOND)=2482.058 E(ANGL)=2472.963 | | E(DIHE)=301.264 E(IMPR)=404.535 E(VDW )=522.810 E(ELEC)=-15802.838 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=330.579 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1031.449 E(kin)=8241.152 temperature=499.234 | | Etotal =-9272.602 grad(E)=33.121 E(BOND)=2444.518 E(ANGL)=2520.983 | | E(DIHE)=302.874 E(IMPR)=420.321 E(VDW )=576.401 E(ELEC)=-15851.152 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=313.454 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.322 E(kin)=43.249 temperature=2.620 | | Etotal =42.905 grad(E)=0.204 E(BOND)=44.376 E(ANGL)=40.156 | | E(DIHE)=6.764 E(IMPR)=6.537 E(VDW )=35.099 E(ELEC)=52.408 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=12.945 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-514.458 E(kin)=8269.237 temperature=500.935 | | Etotal =-8783.695 grad(E)=33.782 E(BOND)=2524.734 E(ANGL)=2578.141 | | E(DIHE)=314.022 E(IMPR)=403.912 E(VDW )=692.283 E(ELEC)=-15614.172 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=317.385 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=586.350 E(kin)=61.317 temperature=3.714 | | Etotal =580.094 grad(E)=0.939 E(BOND)=106.456 E(ANGL)=66.983 | | E(DIHE)=27.561 E(IMPR)=20.116 E(VDW )=106.767 E(ELEC)=328.677 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=40.115 | ------------------------------------------------------------------------------- NBONDS: found 712258 intra-atom interactions NBONDS: found 711963 intra-atom interactions NBONDS: found 711410 intra-atom interactions NBONDS: found 711112 intra-atom interactions --------------- step= 1500 at 7.50000 ps -------------------------------- | E(kin)+E(total)=-1073.786 E(kin)=8305.182 temperature=503.113 | | Etotal =-9378.968 grad(E)=32.993 E(BOND)=2488.784 E(ANGL)=2515.423 | | E(DIHE)=294.234 E(IMPR)=416.290 E(VDW )=513.023 E(ELEC)=-15938.821 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=332.099 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1080.433 E(kin)=8267.287 temperature=500.817 | | Etotal =-9347.720 grad(E)=32.994 E(BOND)=2444.744 E(ANGL)=2545.941 | | E(DIHE)=301.262 E(IMPR)=402.035 E(VDW )=502.382 E(ELEC)=-15866.926 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=322.842 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.898 E(kin)=51.694 temperature=3.132 | | Etotal =48.405 grad(E)=0.178 E(BOND)=51.519 E(ANGL)=26.810 | | E(DIHE)=8.195 E(IMPR)=11.814 E(VDW )=27.470 E(ELEC)=46.080 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=14.640 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-533.324 E(kin)=8269.172 temperature=500.931 | | Etotal =-8802.496 grad(E)=33.756 E(BOND)=2522.068 E(ANGL)=2577.068 | | E(DIHE)=313.597 E(IMPR)=403.849 E(VDW )=685.953 E(ELEC)=-15622.597 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=317.567 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=585.396 E(kin)=61.021 temperature=3.697 | | Etotal =579.328 grad(E)=0.935 E(BOND)=106.065 E(ANGL)=66.292 | | E(DIHE)=27.236 E(IMPR)=19.898 E(VDW )=110.483 E(ELEC)=326.431 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=39.543 | ------------------------------------------------------------------------------- NBONDS: found 710662 intra-atom interactions NBONDS: found 710524 intra-atom interactions NBONDS: found 710347 intra-atom interactions NBONDS: found 709786 intra-atom interactions --------------- step= 1550 at 7.75000 ps -------------------------------- | E(kin)+E(total)=-1033.039 E(kin)=8316.500 temperature=503.798 | | Etotal =-9349.539 grad(E)=33.258 E(BOND)=2460.855 E(ANGL)=2519.482 | | E(DIHE)=262.050 E(IMPR)=421.064 E(VDW )=551.242 E(ELEC)=-15850.632 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=286.399 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1064.874 E(kin)=8244.328 temperature=499.426 | | Etotal =-9309.202 grad(E)=33.052 E(BOND)=2446.505 E(ANGL)=2532.414 | | E(DIHE)=290.962 E(IMPR)=412.997 E(VDW )=583.404 E(ELEC)=-15885.568 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=310.084 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.424 E(kin)=47.963 temperature=2.906 | | Etotal =56.396 grad(E)=0.186 E(BOND)=35.368 E(ANGL)=31.043 | | E(DIHE)=12.936 E(IMPR)=7.615 E(VDW )=68.584 E(ELEC)=35.351 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=15.350 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-550.471 E(kin)=8268.371 temperature=500.883 | | Etotal =-8818.841 grad(E)=33.733 E(BOND)=2519.630 E(ANGL)=2575.627 | | E(DIHE)=312.866 E(IMPR)=404.144 E(VDW )=682.645 E(ELEC)=-15631.080 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=317.326 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=583.514 E(kin)=60.803 temperature=3.683 | | Etotal =576.986 grad(E)=0.929 E(BOND)=105.383 E(ANGL)=65.925 | | E(DIHE)=27.189 E(IMPR)=19.688 E(VDW )=110.872 E(ELEC)=324.529 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=39.020 | ------------------------------------------------------------------------------- NBONDS: found 709299 intra-atom interactions NBONDS: found 709056 intra-atom interactions NBONDS: found 708955 intra-atom interactions NBONDS: found 708219 intra-atom interactions NBONDS: found 707557 intra-atom interactions --------------- step= 1600 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-960.067 E(kin)=8243.981 temperature=499.405 | | Etotal =-9204.047 grad(E)=33.465 E(BOND)=2476.903 E(ANGL)=2482.447 | | E(DIHE)=299.420 E(IMPR)=381.675 E(VDW )=569.283 E(ELEC)=-15719.050 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=305.275 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1020.959 E(kin)=8233.416 temperature=498.765 | | Etotal =-9254.375 grad(E)=33.185 E(BOND)=2460.777 E(ANGL)=2518.133 | | E(DIHE)=274.768 E(IMPR)=411.211 E(VDW )=552.340 E(ELEC)=-15775.997 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=304.393 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.293 E(kin)=47.597 temperature=2.883 | | Etotal =65.578 grad(E)=0.231 E(BOND)=42.782 E(ANGL)=31.995 | | E(DIHE)=10.852 E(IMPR)=13.991 E(VDW )=37.011 E(ELEC)=34.753 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=24.130 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-565.173 E(kin)=8267.278 temperature=500.817 | | Etotal =-8832.452 grad(E)=33.716 E(BOND)=2517.791 E(ANGL)=2573.830 | | E(DIHE)=311.676 E(IMPR)=404.365 E(VDW )=678.573 E(ELEC)=-15635.608 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=316.922 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=580.168 E(kin)=60.739 temperature=3.679 | | Etotal =573.050 grad(E)=0.920 E(BOND)=104.501 E(ANGL)=65.897 | | E(DIHE)=27.636 E(IMPR)=19.574 E(VDW )=111.648 E(ELEC)=320.470 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=38.707 | ------------------------------------------------------------------------------- NBONDS: found 707167 intra-atom interactions NBONDS: found 706693 intra-atom interactions NBONDS: found 706113 intra-atom interactions NBONDS: found 705796 intra-atom interactions --------------- step= 1650 at 8.25000 ps -------------------------------- | E(kin)+E(total)=-967.811 E(kin)=8336.275 temperature=504.996 | | Etotal =-9304.086 grad(E)=33.122 E(BOND)=2433.039 E(ANGL)=2551.394 | | E(DIHE)=251.863 E(IMPR)=371.333 E(VDW )=599.773 E(ELEC)=-15773.570 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=262.082 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-940.088 E(kin)=8256.632 temperature=500.172 | | Etotal =-9196.720 grad(E)=33.301 E(BOND)=2476.145 E(ANGL)=2522.351 | | E(DIHE)=273.250 E(IMPR)=391.245 E(VDW )=516.298 E(ELEC)=-15678.356 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=302.346 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.121 E(kin)=54.297 temperature=3.289 | | Etotal =56.629 grad(E)=0.232 E(BOND)=40.626 E(ANGL)=44.566 | | E(DIHE)=13.735 E(IMPR)=19.362 E(VDW )=43.315 E(ELEC)=66.444 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=19.934 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-576.534 E(kin)=8266.956 temperature=500.797 | | Etotal =-8843.490 grad(E)=33.703 E(BOND)=2516.529 E(ANGL)=2572.270 | | E(DIHE)=310.511 E(IMPR)=403.968 E(VDW )=673.655 E(ELEC)=-15636.904 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=316.480 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=574.922 E(kin)=60.581 temperature=3.670 | | Etotal =567.830 grad(E)=0.909 E(BOND)=103.395 E(ANGL)=65.946 | | E(DIHE)=28.102 E(IMPR)=19.697 E(VDW )=113.659 E(ELEC)=315.874 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=38.355 | ------------------------------------------------------------------------------- NBONDS: found 705280 intra-atom interactions NBONDS: found 704742 intra-atom interactions NBONDS: found 704246 intra-atom interactions NBONDS: found 703825 intra-atom interactions --------------- step= 1700 at 8.50000 ps -------------------------------- | E(kin)+E(total)=-967.091 E(kin)=8324.685 temperature=504.294 | | Etotal =-9291.775 grad(E)=32.787 E(BOND)=2486.436 E(ANGL)=2423.195 | | E(DIHE)=242.655 E(IMPR)=391.087 E(VDW )=505.576 E(ELEC)=-15610.695 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=269.973 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-984.464 E(kin)=8252.372 temperature=499.914 | | Etotal =-9236.836 grad(E)=33.263 E(BOND)=2459.657 E(ANGL)=2521.552 | | E(DIHE)=247.694 E(IMPR)=389.076 E(VDW )=477.047 E(ELEC)=-15626.200 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=294.337 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.898 E(kin)=60.423 temperature=3.660 | | Etotal =66.654 grad(E)=0.422 E(BOND)=37.916 E(ANGL)=34.551 | | E(DIHE)=5.870 E(IMPR)=6.092 E(VDW )=41.846 E(ELEC)=61.616 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=14.619 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-588.532 E(kin)=8266.527 temperature=500.771 | | Etotal =-8855.059 grad(E)=33.690 E(BOND)=2514.856 E(ANGL)=2570.779 | | E(DIHE)=308.664 E(IMPR)=403.530 E(VDW )=667.873 E(ELEC)=-15636.589 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=315.829 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=570.600 E(kin)=60.627 temperature=3.673 | | Etotal =563.467 grad(E)=0.902 E(BOND)=102.522 E(ANGL)=65.799 | | E(DIHE)=29.667 E(IMPR)=19.595 E(VDW )=117.018 E(ELEC)=311.379 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=38.054 | ------------------------------------------------------------------------------- NBONDS: found 703489 intra-atom interactions NBONDS: found 703185 intra-atom interactions NBONDS: found 702925 intra-atom interactions NBONDS: found 702564 intra-atom interactions NBONDS: found 702046 intra-atom interactions --------------- step= 1750 at 8.75000 ps -------------------------------- | E(kin)+E(total)=-1039.794 E(kin)=8320.076 temperature=504.015 | | Etotal =-9359.870 grad(E)=32.913 E(BOND)=2465.734 E(ANGL)=2467.436 | | E(DIHE)=271.072 E(IMPR)=399.812 E(VDW )=448.676 E(ELEC)=-15719.429 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=306.828 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1031.794 E(kin)=8274.724 temperature=501.268 | | Etotal =-9306.517 grad(E)=33.173 E(BOND)=2468.350 E(ANGL)=2527.669 | | E(DIHE)=249.860 E(IMPR)=393.806 E(VDW )=482.684 E(ELEC)=-15738.082 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=309.195 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.603 E(kin)=56.740 temperature=3.437 | | Etotal =56.964 grad(E)=0.404 E(BOND)=46.854 E(ANGL)=55.534 | | E(DIHE)=9.279 E(IMPR)=3.652 E(VDW )=35.992 E(ELEC)=62.133 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=16.562 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-601.197 E(kin)=8266.761 temperature=500.785 | | Etotal =-8867.958 grad(E)=33.676 E(BOND)=2513.528 E(ANGL)=2569.547 | | E(DIHE)=306.984 E(IMPR)=403.252 E(VDW )=662.581 E(ELEC)=-15639.489 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=315.639 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=567.245 E(kin)=60.535 temperature=3.667 | | Etotal =560.512 grad(E)=0.896 E(BOND)=101.652 E(ANGL)=65.920 | | E(DIHE)=30.878 E(IMPR)=19.391 E(VDW )=119.545 E(ELEC)=307.543 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=37.627 | ------------------------------------------------------------------------------- NBONDS: found 701497 intra-atom interactions NBONDS: found 701009 intra-atom interactions NBONDS: found 700400 intra-atom interactions NBONDS: found 700150 intra-atom interactions --------------- step= 1800 at 9.00000 ps -------------------------------- | E(kin)+E(total)=-1096.432 E(kin)=8216.319 temperature=497.730 | | Etotal =-9312.750 grad(E)=33.315 E(BOND)=2391.440 E(ANGL)=2523.614 | | E(DIHE)=250.754 E(IMPR)=389.158 E(VDW )=484.377 E(ELEC)=-15657.321 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=305.227 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1089.932 E(kin)=8267.544 temperature=500.833 | | Etotal =-9357.476 grad(E)=33.137 E(BOND)=2453.925 E(ANGL)=2518.277 | | E(DIHE)=251.276 E(IMPR)=394.338 E(VDW )=529.051 E(ELEC)=-15805.795 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=301.451 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.742 E(kin)=51.704 temperature=3.132 | | Etotal =53.059 grad(E)=0.402 E(BOND)=38.251 E(ANGL)=41.973 | | E(DIHE)=11.414 E(IMPR)=8.173 E(VDW )=36.433 E(ELEC)=56.891 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=7.568 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-614.773 E(kin)=8266.783 temperature=500.787 | | Etotal =-8881.556 grad(E)=33.661 E(BOND)=2511.872 E(ANGL)=2568.123 | | E(DIHE)=305.436 E(IMPR)=403.004 E(VDW )=658.872 E(ELEC)=-15644.108 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=315.245 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=565.061 E(kin)=60.307 temperature=3.653 | | Etotal =558.566 grad(E)=0.890 E(BOND)=100.910 E(ANGL)=65.915 | | E(DIHE)=31.849 E(IMPR)=19.224 E(VDW )=120.051 E(ELEC)=304.618 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=37.196 | ------------------------------------------------------------------------------- NBONDS: found 699773 intra-atom interactions NBONDS: found 699473 intra-atom interactions NBONDS: found 699126 intra-atom interactions NBONDS: found 698818 intra-atom interactions --------------- step= 1850 at 9.25000 ps -------------------------------- | E(kin)+E(total)=-1028.880 E(kin)=8135.626 temperature=492.841 | | Etotal =-9164.505 grad(E)=33.299 E(BOND)=2477.243 E(ANGL)=2586.093 | | E(DIHE)=257.615 E(IMPR)=423.827 E(VDW )=485.066 E(ELEC)=-15641.815 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=247.465 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1091.601 E(kin)=8233.385 temperature=498.763 | | Etotal =-9324.986 grad(E)=33.193 E(BOND)=2450.697 E(ANGL)=2511.957 | | E(DIHE)=245.865 E(IMPR)=415.345 E(VDW )=450.585 E(ELEC)=-15702.061 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=302.626 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.692 E(kin)=57.440 temperature=3.480 | | Etotal =70.869 grad(E)=0.401 E(BOND)=42.849 E(ANGL)=44.575 | | E(DIHE)=6.837 E(IMPR)=16.215 E(VDW )=18.911 E(ELEC)=44.607 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=25.255 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-627.660 E(kin)=8265.880 temperature=500.732 | | Etotal =-8893.540 grad(E)=33.648 E(BOND)=2510.219 E(ANGL)=2566.605 | | E(DIHE)=303.826 E(IMPR)=403.338 E(VDW )=653.243 E(ELEC)=-15645.675 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=314.904 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=562.718 E(kin)=60.474 temperature=3.663 | | Etotal =555.761 grad(E)=0.884 E(BOND)=100.278 E(ANGL)=66.060 | | E(DIHE)=32.887 E(IMPR)=19.253 E(VDW )=123.180 E(ELEC)=300.710 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=36.981 | ------------------------------------------------------------------------------- NBONDS: found 698601 intra-atom interactions NBONDS: found 698097 intra-atom interactions NBONDS: found 697687 intra-atom interactions NBONDS: found 697574 intra-atom interactions --------------- step= 1900 at 9.50000 ps -------------------------------- | E(kin)+E(total)=-981.522 E(kin)=8246.426 temperature=499.553 | | Etotal =-9227.948 grad(E)=33.443 E(BOND)=2446.642 E(ANGL)=2570.216 | | E(DIHE)=245.129 E(IMPR)=394.348 E(VDW )=423.351 E(ELEC)=-15596.764 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=289.129 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-956.098 E(kin)=8245.505 temperature=499.498 | | Etotal =-9201.604 grad(E)=33.366 E(BOND)=2466.666 E(ANGL)=2555.910 | | E(DIHE)=246.981 E(IMPR)=397.077 E(VDW )=433.559 E(ELEC)=-15598.793 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=296.997 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.046 E(kin)=56.483 temperature=3.422 | | Etotal =51.927 grad(E)=0.229 E(BOND)=50.308 E(ANGL)=41.873 | | E(DIHE)=7.291 E(IMPR)=17.272 E(VDW )=48.973 E(ELEC)=25.538 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=19.008 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-636.303 E(kin)=8265.344 temperature=500.699 | | Etotal =-8901.647 grad(E)=33.641 E(BOND)=2509.073 E(ANGL)=2566.323 | | E(DIHE)=302.330 E(IMPR)=403.173 E(VDW )=647.462 E(ELEC)=-15644.441 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=314.433 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=557.761 E(kin)=60.461 temperature=3.663 | | Etotal =550.677 grad(E)=0.874 E(BOND)=99.530 E(ANGL)=65.561 | | E(DIHE)=33.724 E(IMPR)=19.230 E(VDW )=126.782 E(ELEC)=296.851 | | E(HARM)=0.000 E(CDIH)=0.000 E(NCS )=0.000 E(NOE )=36.733 | ------------------------------------------------------------------------------- NBONDS: found 697398 intra-atom interactions