XPLOR-NIH version 2.0.6 C.D. Schwieters, J.J. Kuszewski, based on X-PLOR 3.851 by A.T. Brunger N. Tjandra, and G.M. Clore J. Magn. Res., 160, 66-74 (2003). http://nmr.cit.nih.gov/xplor-nih User: on: linux/intel at: 3-Feb-04 22:53:13 X-PLOR>remarks Solvent refinement protocol from ARIA1.2 (Nilges and Linge), modified for XPLOR-NIH X-PLOR>remarks Site the following references: X-PLOR> X-PLOR>set message on echo on end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*====================== SET FILENAMES AND VARIABLES =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>{* type of non-bonded parameters *} X-PLOR>{* choice: "PROLSQ" "PARMALLH6" "PARALLHDG" "OPLSX" *} X-PLOR>{* The water refinement uses the OPLSX parameters *} X-PLOR> X-PLOR>evaluate ( $par_nonbonded = "OPLSX" ) EVALUATE: symbol $PAR_NONBONDED set to "OPLSX" (string) X-PLOR> X-PLOR>{* parameter file(s) *} X-PLOR>evaluate ( $par.1 = "TOPPAR:parallhdg5.3.pro" ) EVALUATE: symbol $PAR.1 set to "TOPPAR:parallhdg5.3.pro" (string) X-PLOR>evaluate ( $par.2 = "TOPPAR:parallhdg5.3.sol" ) EVALUATE: symbol $PAR.2 set to "TOPPAR:parallhdg5.3.sol" (string) X-PLOR>evaluate ( $par.3 = "" ) EVALUATE: symbol $PAR.3 set to "" (string) X-PLOR>evaluate ( $par.4 = "" ) EVALUATE: symbol $PAR.4 set to "" (string) X-PLOR>evaluate ( $par.5 = "" ) EVALUATE: symbol $PAR.5 set to "" (string) X-PLOR> X-PLOR>{* solvent topology file *} X-PLOR>evaluate ( $solvent_topology = "TOPPAR:topallhdg5.3.sol" ) EVALUATE: symbol $SOLVENT_TOPOLOGY set to "TOPPAR:topallhdg5.3.sol" (string) X-PLOR> X-PLOR>{* structure file(s) *} X-PLOR>evaluate ( $struct.1 = "STRUCTURES:1xxx.psf" ) EVALUATE: symbol $STRUCT.1 set to "STRUCTURES:1xxx.psf" (string) X-PLOR>evaluate ( $struct.2 = "" ) EVALUATE: symbol $STRUCT.2 set to "" (string) X-PLOR>evaluate ( $struct.3 = "" ) EVALUATE: symbol $STRUCT.3 set to "" (string) X-PLOR>evaluate ( $struct.4 = "" ) EVALUATE: symbol $STRUCT.4 set to "" (string) X-PLOR>evaluate ( $struct.5 = "" ) EVALUATE: symbol $STRUCT.5 set to "" (string) X-PLOR> X-PLOR>{* input coordinate file(s) *} X-PLOR>evaluate ( $pdb.in.file.1 = "INPUTCOORDINATES:analyzed_16.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_16.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_16.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_16.pdb" (string) X-PLOR> X-PLOR>{* input distance restraint file(s) *} X-PLOR>evaluate ( $noe.file.1 = "TABLES:1xxx_noe.tbl" ) EVALUATE: symbol $NOE.FILE.1 set to "TABLES:1xxx_noe.tbl" (string) X-PLOR> X-PLOR>{* Averaging for NOE restraints *} X-PLOR>evaluate ( $noe.ave = sum ) Assuming literal string "SUM" EVALUATE: symbol $NOE.AVE set to "SUM" (string) X-PLOR> X-PLOR>{* input dihedral restraint file(s) *} X-PLOR>evaluate ( $cdih.file.1 = "TABLES:1xxx_dihe.tbl" ) EVALUATE: symbol $CDIH.FILE.1 set to "TABLES:1xxx_dihe.tbl" (string) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set number of md steps for the heating stage *} X-PLOR>evaluate ( $mdsteps.heat = 200 ) EVALUATE: symbol $MDSTEPS.HEAT set to 200.000 (real) X-PLOR> X-PLOR>{* set number of md steps for the hot md stage *} X-PLOR>evaluate ( $mdsteps.hot = 2000 ) EVALUATE: symbol $MDSTEPS.HOT set to 2000.00 (real) X-PLOR> X-PLOR>{* set number of md steps for the cooling stage *} X-PLOR>evaluate ( $mdsteps.cool = 200 ) EVALUATE: symbol $MDSTEPS.COOL set to 200.000 (real) X-PLOR> X-PLOR>{* seed for velocity generation *} X-PLOR>evaluate ( $seed = 12396 ) EVALUATE: symbol $SEED set to 12396.0 (real) X-PLOR> X-PLOR>{* set acceptance criteria *} X-PLOR>evaluate ( $accept.noe = 0.50 ) EVALUATE: symbol $ACCEPT.NOE set to 0.500000 (real) X-PLOR>evaluate ( $accept.cdih = 5.00 ) EVALUATE: symbol $ACCEPT.CDIH set to 5.00000 (real) X-PLOR>evaluate ( $accept.coup = 1.00 ) EVALUATE: symbol $ACCEPT.COUP set to 1.00000 (real) X-PLOR>evaluate ( $accept.sani = 0.00 ) EVALUATE: symbol $ACCEPT.SANI set to 0.000000E+00 (real) X-PLOR>evaluate ( $accept.vean = 5.00 ) EVALUATE: symbol $ACCEPT.VEAN set to 5.00000 (real) X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*=========== READ THE STRUCTURE, TOPOLOGY AND PARAMETER FILES =============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>structure @$struct.1 end ASSFIL: file /u/volkman/at3g01050/valid/168e/input/1xxx.psf opened. STRUcture>PSF REMARKS FILENAME="1xxx.psf" REMARKS fes_xplor_par.txt REMARKS Created by XPLO2D V. 030320/3.0.3 at Fri Apr 18 16:14:20 2003 for A. Nonymous REMARKS Auto-generated by XPLO2D from file fes.pdb REMARKS Parameters for residue type FES REMARKS DATE: 3-Feb-04 23:10:39 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) STRUcture> end X-PLOR>topology @$solvent_topology end ASSFIL: file /u/volkman/waterrefine/toppar/topallhdg5.3.sol opened. RTFRDR>remarks TOPH19.SOL RTFRDR>remarks ========== RTFRDR>remarks topology file for solvent molecules RTFRDR>remarks water models available: TIP3P model RTFRDR> RTFRDR>set echo=false end RTFRDR> end X-PLOR>parameter @$par.1 @$par.2 end ASSFIL: file /u/volkman/waterrefine/toppar/parallhdg5.3.pro opened. PARRDR>! JFD adds FES complex parameters from Milo Westler's calculations PARRDR>! and standard topology. PARRDR> PARRDR>remark file protein-allhdg-ucl.param version UCL date 07-JUL-01 PARRDR>remark for file protein-allhdg-ucl.top version UCL date 14-MAR-00 PARRDR>remark for file protein-allhdg-dih-ucl.top version UCL date 07-JUL-01 PARRDR>remark Geometric energy function parameters for distance geometry and PARRDR>remark simulated annealing. PARRDR>remark Original author: Michael Nilges, EMBL Heidelberg PARRDR>remark Modifications: Mark A. Williams, UCL London PARRDR> PARRDR>set echo off message off end PARRDR> end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================== SET VALUES FOR NONBONDED PARAMETERS ===================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>parameter PARRDR> nbonds NBDSET> nbxmod=5 atom cdiel shift NBDSET> cutnb=9.5 ctofnb=8.5 ctonnb=6.5 eps=1.0 e14fac=0.4 inhibit 0.25 NBDSET> wmin=0.5 NBDSET> tolerance 0.5 NBDSET> end PARRDR>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============== READ THE COORDINATES AND COPY TO REFERENCE SET ============*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>coor @@$pdb.in.file.1 COOR>REMARK FILENAME="/u/volkman/at3g01050/valid/168e/analyzed_input/analyzed_16.p" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2286.47 COOR>REMARK E-NOE_restraints: 28.0105 COOR>REMARK E-CDIH_restraints: 0.613993 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.219705E-02 COOR>REMARK RMS-CDIH_restraints: 0.287415 COOR>REMARK RMS-COUP_restraints: 0 COOR>REMARK RMS-SANI_restraints: 0 COOR>REMARK RMS-VEAN_restraints: 0 COOR>REMARK NOE Acceptance criterium: 0.5 COOR>REMARK NOE violations > 0.5: 0 COOR>REMARK All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): 0 0 0 2 18 COOR>REMARK CDIH Acceptance criterium: 5 COOR>REMARK CDIH violations > 5: 0 COOR>REMARK COUP Acceptance criterium: 1 COOR>REMARK COUP violations > 1: 0 COOR>REMARK SANI Acceptance criterium: 0 COOR>REMARK SANI violations > 0: 0 COOR>REMARK VEAN Acceptance criterium: 5 COOR>REMARK VEAN violations > 5: 0 COOR>REMARK DATE: 3-Feb-04 22:54:43 created by user: COOR>ATOM 1 HA GLU 1 2.171 -1.027 -1.568 1.00 0.00 COOR>ATOM 2 CB GLU 1 1.333 0.786 -2.330 1.00 0.00 X-PLOR> X-PLOR>vector do (refx = x) (all) X-PLOR>vector do (refy = y) (all) X-PLOR>vector do (refz = z) (all) X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= GENERATE THE WATER LAYER =======================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>vector do (segid = "PROT") (segid " ") X-PLOR>@SOLVENT:generate_water.inp X-PLOR>!$Revision: 1.1 $ X-PLOR>!$Date: 2021/02/12 21:40:14 $ X-PLOR>!$RCSfile: waterrefine16.log,v $ X-PLOR> X-PLOR>! generate_water.inp X-PLOR>! soaks a protein structure in a layer of water X-PLOR>! can be applied iteratively (using dyncount > 1) X-PLOR>! X-PLOR>! ************************************ X-PLOR>! * Authors and copyright: * X-PLOR>! * Michael Nilges, Jens Linge, EMBL * X-PLOR>! * No warranty implied or expressed * X-PLOR>! * All rights reserved * X-PLOR>! ************************************ X-PLOR>! MODIFIED FOR USE WITH XPLOR-NIH, CHRIS SPRONK X-PLOR> X-PLOR>eval ($boxlength = 18.856) ! length of Brooks' water box X-PLOR>eval ($thickness = 8) ! maxi. initial water-protein distance (heavy atoms) X-PLOR>eval ($pw_dist = 4.0) ! mini. initial water-protein distance (heavy atoms) X-PLOR>eval ($water_diam = 2.4) ! diameter of water molecule X-PLOR>eval ($dyncount = 1) ! iteration number (usually 1) X-PLOR> X-PLOR>eval ($water = "WAT" + encode($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 16.084000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -32.957000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 8.972000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -19.623000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 13.196000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -29.885000 X-PLOR>evaluate ($zmin = $result) X-PLOR> X-PLOR> X-PLOR>! loop over several iterations of water filling and dynamics X-PLOR> X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR> X-PLOR>! determine how many boxes are necessary in each dimension X-PLOR>eval ($xbox = int( ($xmax - $xmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($ybox = int( ($ymax - $ymin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR>eval ($zbox = int( ($zmax - $zmin + 2 * ($thickness + $water_diam)) / $boxlength + 0.5)) X-PLOR> X-PLOR>eval ($xmtran = $xmax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($ymtran = $ymax + $thickness - $boxlength/2 + $water_diam) X-PLOR>eval ($zmtran = $zmax + $thickness - $boxlength/2 + $water_diam) 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= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1586(MAXA= 36000) NBOND= 1598(MAXB= 36000) NTHETA= 2925(MAXT= 36000) NGRP= 103(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2234(MAXA= 36000) NBOND= 2030(MAXB= 36000) NTHETA= 3141(MAXT= 36000) NGRP= 319(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1661(MAXA= 36000) NBOND= 1648(MAXB= 36000) NTHETA= 2950(MAXT= 36000) NGRP= 128(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2309(MAXA= 36000) NBOND= 2080(MAXB= 36000) NTHETA= 3166(MAXT= 36000) NGRP= 344(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1733(MAXA= 36000) NBOND= 1696(MAXB= 36000) NTHETA= 2974(MAXT= 36000) NGRP= 152(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2381(MAXA= 36000) NBOND= 2128(MAXB= 36000) NTHETA= 3190(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1733(MAXA= 36000) NBOND= 1696(MAXB= 36000) NTHETA= 2974(MAXT= 36000) NGRP= 152(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2381(MAXA= 36000) NBOND= 2128(MAXB= 36000) NTHETA= 3190(MAXT= 36000) NGRP= 368(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1736(MAXA= 36000) NBOND= 1698(MAXB= 36000) NTHETA= 2975(MAXT= 36000) NGRP= 153(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2384(MAXA= 36000) NBOND= 2130(MAXB= 36000) NTHETA= 3191(MAXT= 36000) NGRP= 369(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1931(MAXA= 36000) NBOND= 1828(MAXB= 36000) NTHETA= 3040(MAXT= 36000) NGRP= 218(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2579(MAXA= 36000) NBOND= 2260(MAXB= 36000) NTHETA= 3256(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2126(MAXA= 36000) NBOND= 1958(MAXB= 36000) NTHETA= 3105(MAXT= 36000) NGRP= 283(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2774(MAXA= 36000) NBOND= 2390(MAXB= 36000) NTHETA= 3321(MAXT= 36000) NGRP= 499(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2135(MAXA= 36000) NBOND= 1964(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2783(MAXA= 36000) NBOND= 2396(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 502(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2135(MAXA= 36000) NBOND= 1964(MAXB= 36000) NTHETA= 3108(MAXT= 36000) NGRP= 286(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2783(MAXA= 36000) NBOND= 2396(MAXB= 36000) NTHETA= 3324(MAXT= 36000) NGRP= 502(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2153(MAXA= 36000) NBOND= 1976(MAXB= 36000) NTHETA= 3114(MAXT= 36000) NGRP= 292(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2801(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 508(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2153(MAXA= 36000) NBOND= 1976(MAXB= 36000) NTHETA= 3114(MAXT= 36000) NGRP= 292(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2801(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 508(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2153(MAXA= 36000) NBOND= 1976(MAXB= 36000) NTHETA= 3114(MAXT= 36000) NGRP= 292(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2801(MAXA= 36000) NBOND= 2408(MAXB= 36000) NTHETA= 3330(MAXT= 36000) NGRP= 508(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2258(MAXA= 36000) NBOND= 2046(MAXB= 36000) NTHETA= 3149(MAXT= 36000) NGRP= 327(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2906(MAXA= 36000) NBOND= 2478(MAXB= 36000) NTHETA= 3365(MAXT= 36000) NGRP= 543(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2453(MAXA= 36000) NBOND= 2176(MAXB= 36000) NTHETA= 3214(MAXT= 36000) NGRP= 392(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3101(MAXA= 36000) NBOND= 2608(MAXB= 36000) NTHETA= 3430(MAXT= 36000) NGRP= 608(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2609(MAXA= 36000) NBOND= 2280(MAXB= 36000) NTHETA= 3266(MAXT= 36000) NGRP= 444(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3257(MAXA= 36000) NBOND= 2712(MAXB= 36000) NTHETA= 3482(MAXT= 36000) NGRP= 660(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2612(MAXA= 36000) NBOND= 2282(MAXB= 36000) NTHETA= 3267(MAXT= 36000) NGRP= 445(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3260(MAXA= 36000) NBOND= 2714(MAXB= 36000) NTHETA= 3483(MAXT= 36000) NGRP= 661(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2765(MAXA= 36000) NBOND= 2384(MAXB= 36000) NTHETA= 3318(MAXT= 36000) NGRP= 496(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3413(MAXA= 36000) NBOND= 2816(MAXB= 36000) NTHETA= 3534(MAXT= 36000) NGRP= 712(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2831(MAXA= 36000) NBOND= 2428(MAXB= 36000) NTHETA= 3340(MAXT= 36000) NGRP= 518(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3479(MAXA= 36000) NBOND= 2860(MAXB= 36000) NTHETA= 3556(MAXT= 36000) NGRP= 734(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3080(MAXA= 36000) NBOND= 2594(MAXB= 36000) NTHETA= 3423(MAXT= 36000) NGRP= 601(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3728(MAXA= 36000) NBOND= 3026(MAXB= 36000) NTHETA= 3639(MAXT= 36000) NGRP= 817(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3107(MAXA= 36000) NBOND= 2612(MAXB= 36000) NTHETA= 3432(MAXT= 36000) NGRP= 610(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3755(MAXA= 36000) NBOND= 3044(MAXB= 36000) NTHETA= 3648(MAXT= 36000) NGRP= 826(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3122(MAXA= 36000) NBOND= 2622(MAXB= 36000) NTHETA= 3437(MAXT= 36000) NGRP= 615(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3770(MAXA= 36000) NBOND= 3054(MAXB= 36000) NTHETA= 3653(MAXT= 36000) NGRP= 831(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3275(MAXA= 36000) NBOND= 2724(MAXB= 36000) NTHETA= 3488(MAXT= 36000) NGRP= 666(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3923(MAXA= 36000) NBOND= 3156(MAXB= 36000) NTHETA= 3704(MAXT= 36000) NGRP= 882(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3299(MAXA= 36000) NBOND= 2740(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3947(MAXA= 36000) NBOND= 3172(MAXB= 36000) NTHETA= 3712(MAXT= 36000) NGRP= 890(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3299(MAXA= 36000) NBOND= 2740(MAXB= 36000) NTHETA= 3496(MAXT= 36000) NGRP= 674(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3947(MAXA= 36000) NBOND= 3172(MAXB= 36000) NTHETA= 3712(MAXT= 36000) NGRP= 890(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3422(MAXA= 36000) NBOND= 2822(MAXB= 36000) NTHETA= 3537(MAXT= 36000) NGRP= 715(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4070(MAXA= 36000) NBOND= 3254(MAXB= 36000) NTHETA= 3753(MAXT= 36000) NGRP= 931(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3587(MAXA= 36000) NBOND= 2932(MAXB= 36000) NTHETA= 3592(MAXT= 36000) NGRP= 770(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4235(MAXA= 36000) NBOND= 3364(MAXB= 36000) NTHETA= 3808(MAXT= 36000) NGRP= 986(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3638(MAXA= 36000) NBOND= 2966(MAXB= 36000) NTHETA= 3609(MAXT= 36000) NGRP= 787(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4286(MAXA= 36000) NBOND= 3398(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 1003(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3638(MAXA= 36000) NBOND= 2966(MAXB= 36000) NTHETA= 3609(MAXT= 36000) NGRP= 787(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4286(MAXA= 36000) NBOND= 3398(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 1003(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3848(MAXA= 36000) NBOND= 3106(MAXB= 36000) NTHETA= 3679(MAXT= 36000) NGRP= 857(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4496(MAXA= 36000) NBOND= 3538(MAXB= 36000) NTHETA= 3895(MAXT= 36000) NGRP= 1073(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3899(MAXA= 36000) NBOND= 3140(MAXB= 36000) NTHETA= 3696(MAXT= 36000) NGRP= 874(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4547(MAXA= 36000) NBOND= 3572(MAXB= 36000) NTHETA= 3912(MAXT= 36000) NGRP= 1090(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4067(MAXA= 36000) NBOND= 3252(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4715(MAXA= 36000) NBOND= 3684(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4067(MAXA= 36000) NBOND= 3252(MAXB= 36000) NTHETA= 3752(MAXT= 36000) NGRP= 930(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4715(MAXA= 36000) NBOND= 3684(MAXB= 36000) NTHETA= 3968(MAXT= 36000) NGRP= 1146(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4085(MAXA= 36000) NBOND= 3264(MAXB= 36000) NTHETA= 3758(MAXT= 36000) NGRP= 936(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4733(MAXA= 36000) NBOND= 3696(MAXB= 36000) NTHETA= 3974(MAXT= 36000) NGRP= 1152(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4241(MAXA= 36000) NBOND= 3368(MAXB= 36000) NTHETA= 3810(MAXT= 36000) NGRP= 988(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4889(MAXA= 36000) NBOND= 3800(MAXB= 36000) NTHETA= 4026(MAXT= 36000) NGRP= 1204(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4256(MAXA= 36000) NBOND= 3378(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 993(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4904(MAXA= 36000) NBOND= 3810(MAXB= 36000) NTHETA= 4031(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4256(MAXA= 36000) NBOND= 3378(MAXB= 36000) NTHETA= 3815(MAXT= 36000) NGRP= 993(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4904(MAXA= 36000) NBOND= 3810(MAXB= 36000) NTHETA= 4031(MAXT= 36000) NGRP= 1209(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4271(MAXA= 36000) NBOND= 3388(MAXB= 36000) NTHETA= 3820(MAXT= 36000) NGRP= 998(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4919(MAXA= 36000) NBOND= 3820(MAXB= 36000) NTHETA= 4036(MAXT= 36000) NGRP= 1214(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4286(MAXA= 36000) NBOND= 3398(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 1003(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4934(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1219(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4286(MAXA= 36000) NBOND= 3398(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 1003(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4934(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1219(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4286(MAXA= 36000) NBOND= 3398(MAXB= 36000) NTHETA= 3825(MAXT= 36000) NGRP= 1003(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4934(MAXA= 36000) NBOND= 3830(MAXB= 36000) NTHETA= 4041(MAXT= 36000) NGRP= 1219(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4400(MAXA= 36000) NBOND= 3474(MAXB= 36000) NTHETA= 3863(MAXT= 36000) NGRP= 1041(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5048(MAXA= 36000) NBOND= 3906(MAXB= 36000) NTHETA= 4079(MAXT= 36000) NGRP= 1257(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4562(MAXA= 36000) NBOND= 3582(MAXB= 36000) NTHETA= 3917(MAXT= 36000) NGRP= 1095(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5210(MAXA= 36000) NBOND= 4014(MAXB= 36000) NTHETA= 4133(MAXT= 36000) NGRP= 1311(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4577(MAXA= 36000) NBOND= 3592(MAXB= 36000) NTHETA= 3922(MAXT= 36000) NGRP= 1100(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5225(MAXA= 36000) NBOND= 4024(MAXB= 36000) NTHETA= 4138(MAXT= 36000) NGRP= 1316(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4592(MAXA= 36000) NBOND= 3602(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 1105(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5240(MAXA= 36000) NBOND= 4034(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1321(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4592(MAXA= 36000) NBOND= 3602(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 1105(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5240(MAXA= 36000) NBOND= 4034(MAXB= 36000) NTHETA= 4143(MAXT= 36000) NGRP= 1321(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4592(MAXA= 36000) NBOND= 3602(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 1105(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) VECTOR: minimum of selected elements = 1587.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4592(MAXA= 36000) NBOND= 3602(MAXB= 36000) NTHETA= 3927(MAXT= 36000) NGRP= 1105(MAXGRP= 36000) NPHI= 2500(MAXP= 60000) NIMPHI= 774(MAXIMP= 24000) NDON= 182(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 618(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1586 atoms have been selected out of 4592 X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= READ THE EXPERIMENTAL DATA =====================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>noe reset NOE> nrestraints = 10000 NOE: allocating space for 10000 restraints. NOE> ceiling = 100 NOE> NOE> @$noe.file.1 ASSFIL: file /u/volkman/at3g01050/valid/168e/input/1xxx_noe.tbl opened. NOE>! Converted from 1xxx.noe (AQUA version 3.2) NOE> NOE>assign (resid 64 and name HA ) (resid 65 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 2.460 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HA ) (resid 64 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 96 and name HA ) (resid 96 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 97 and name HA ) (resid 98 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 99 and name HN ) (resid 99 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 65 and name HA ) (resid 66 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 61 and name HA ) (resid 62 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 19 and name HN ) (resid 19 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 81 and name HB1 ) (resid 82 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 81 and name HA ) (resid 81 and name HB2 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 81 and name HA ) (resid 81 and name HB1 ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 20 and name HN ) (resid 20 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 73 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 92 and name HN ) (resid 92 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 90 and name HN ) (resid 90 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 63 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 99 and name HN ) (resid 99 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 53 and name HN ) (resid 53 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 47 and name HN ) (resid 47 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 97 and name HN ) (resid 97 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 29 and name HN ) (resid 29 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 15 and name HA ) (resid 15 and name HB ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 70 and name HA ) (resid 70 and name HB ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 70 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 19 and name HA ) (resid 20 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HA ) (resid 19 and name HA ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 52 and name HA ) (resid 52 and name HB ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 71 and name HA ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 5 and name HN ) (resid 5 and name HB2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 33 and name HA ) (resid 36 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HN ) (resid 35 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HA ) (resid 39 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HN ) (resid 12 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HN ) (resid 12 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 27 and name HN ) (resid 27 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 27 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 27 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 70 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 70 and name HN ) (resid 73 and name HB2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 25 and name HN ) (resid 25 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 25 and name HN ) (resid 25 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HA ) (resid 34 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HA ) (resid 34 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 19 and name HB2 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 19 and name HB1 ) (resid 20 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 83 and name HA2 ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 58 and name HN ) (resid 58 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HA ) (resid 38 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HN ) (resid 14 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 37 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 33 and name HA ) (resid 36 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 65 and name HN ) (resid 65 and name HB1 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 65 and name HN ) (resid 65 and name HB2 ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 84 and name HA ) (resid 85 and name HN ) 0.000 0.000 2.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 78 and name HA ) (resid 78 and name HB ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 47 and name HN ) (resid 47 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 43 and name HB1 ) (resid 46 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 26 and name HB2 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 22 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 85 and name HA ) (resid 86 and name HN ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 90 and name HA ) (resid 91 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HN ) (resid 70 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 95 and name HB2 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 76 and name HA ) (resid 76 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 76 and name HA ) (resid 76 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 79 and name HA ) (resid 80 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 22 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 94 and name HA ) (resid 95 and name HD1 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 94 and name HA ) (resid 95 and name HD2 ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HA ) (resid 43 and name HD2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HA ) (resid 43 and name HD1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 55 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 55 and name HA ) (resid 55 and name HG2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 55 and name HA ) (resid 55 and name HG1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HN ) (resid 36 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HN ) (resid 36 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HA ) (resid 9 and name HG1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HA ) (resid 9 and name HG2 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HA ) (resid 90 and name HB ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HA ) (resid 7 and name HG1 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HB ) (resid 67 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG12 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HA ) (resid 59 and name HG11 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HA ) (resid 59 and name HG12 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 91 and name HA ) (resid 91 and name HG12 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 65 and name HN ) (resid 65 and name HG ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 20 and name HA ) (resid 20 and name HG12 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 20 and name HA ) (resid 20 and name HG11 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HN ) (resid 34 and name HG ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 23 and name HA ) (resid 23 and name HG1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HD1 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HG1 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HD# ) (resid 20 and name HB ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB1 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HA ) (resid 34 and name HG ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 71 and name HA ) (resid 74 and name HD# ) 0.000 0.000 6.410 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 12 and name HZ ) (resid 38 and name HA ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 23 and name HA ) (resid 23 and name HG2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 91 and name HA ) (resid 91 and name HG11 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HN ) (resid 59 and name HG12 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 81 and name HN ) (resid 81 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HB ) (resid 89 and name HB2 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HB ) (resid 89 and name HB1 ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG11 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HB2 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 33 and name HA ) (resid 36 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 33 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HA ) (resid 36 and name HG1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HA ) (resid 22 and name HB1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB1 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HB ) (resid 89 and name HN ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HG1 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HB1 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HB1 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HB2 ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HB ) (resid 25 and name HD# ) 0.000 0.000 5.930 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 25 and name HD# ) (resid 34 and name HA ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HN ) (resid 9 and name HG2 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 88 and name HN ) (resid 88 and name HG2 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HB2 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HB1 ) (resid 89 and name HA ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HN ) (resid 13 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HA ) (resid 7 and name HG2 ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 81 and name HA ) (resid 81 and name HG ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 72 and name HA ) (resid 75 and name HG1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 75 and name HN ) (resid 75 and name HG2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 72 and name HA ) (resid 75 and name HG2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB1 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 57 and name HB2 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 57 and name HB1 ) (resid 91 and name HB ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG12 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB2 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG11 ) (resid 86 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 65 and name HA ) (resid 65 and name HG ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HA ) (resid 22 and name HB2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HN ) (resid 86 and name HB ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 58 and name HN ) (resid 58 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HG ) (resid 58 and name HG ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 91 and name HN ) (resid 91 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 60 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 30 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 3.460 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HB ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 29 and name HA ) (resid 30 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 65 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HG2# ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 70 and name HG2# ) (resid 71 and name HN ) 0.000 0.000 4.640 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 38 and name HG1# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 38 and name HN ) (resid 38 and name HG1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 87 and name HG2# ) (resid 88 and name HN ) 0.000 0.000 4.020 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HN ) (resid 34 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HN ) 0.000 0.000 3.550 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 34 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 85 and name HG1# ) (resid 86 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 29 and name HG2# ) (resid 30 and name HN ) 0.000 0.000 4.390 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 29 and name HA ) (resid 29 and name HG2# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 97 and name HA ) (resid 97 and name HG2# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HN ) (resid 24 and name HB# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 24 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 23 and name HA ) (resid 24 and name HB# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 2 and name HB# ) (resid 3 and name HN ) 0.000 0.000 3.770 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 30 and name HN ) (resid 33 and name HB# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 33 and name HB# ) (resid 34 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 94 and name HN ) (resid 94 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD2 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG2# ) (resid 63 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HD# ) (resid 20 and name HG2# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB2 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HE# ) 0.000 0.000 8.000 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HG2# ) 0.000 0.000 6.690 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 39 and name HG2# ) (resid 52 and name HB ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HE3 ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HA ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD2 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 20 and name HD1# ) (resid 38 and name HA ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HN ) (resid 59 and name HD1# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 59 and name HA ) (resid 59 and name HD1# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 59 and name HD1# ) (resid 64 and name HA ) 0.000 0.000 4.080 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 39 and name HN ) (resid 39 and name HD1# ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HA ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.990 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HB ) 0.000 0.000 4.790 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 91 and name HA ) (resid 91 and name HD1# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 92 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 56 and name HA ) (resid 92 and name HD1# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD1 ) 0.000 0.000 4.510 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG2# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 58 and name HD2# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD1# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD1# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 58 and name HA ) (resid 58 and name HD1# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 65 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 34 and name HN ) (resid 34 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 31 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 34 and name HG ) (resid 58 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HA ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HA ) (resid 8 and name HD1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG2# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 14 and name HA ) (resid 14 and name HD2# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 90 and name HG1# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HA ) (resid 15 and name HG2# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD1# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HD1# ) (resid 86 and name HB ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HA ) (resid 38 and name HG2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 38 and name HG2# ) (resid 42 and name HE3 ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD1# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ2 ) 0.000 0.000 5.730 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HH2 ) 0.000 0.000 5.350 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD2# ) (resid 42 and name HZ3 ) 0.000 0.000 5.970 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB2 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 39 and name HA ) (resid 39 and name HD1# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HA ) (resid 8 and name HD2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 59 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 58 and name HA ) (resid 58 and name HD2# ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD2# ) 0.000 0.000 8.360 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 58 and name HN ) (resid 58 and name HD2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB2 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HD1# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 9 and name HG2 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 9 and name HG2 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 92 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 90 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 91 and name HD1# ) (resid 92 and name HN ) 0.000 0.000 5.630 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB1 ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB1 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HB ) (resid 59 and name HD1# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HH2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 20 and name HD1# ) (resid 42 and name HZ3 ) 0.000 0.000 6.340 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HA ) (resid 39 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG2# ) (resid 86 and name HB ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HA ) (resid 61 and name HB# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 61 and name HB# ) (resid 63 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 32 and name HN ) (resid 33 and name HB# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 7 and name HE22 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HA ) (resid 86 and name HG2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 31 and name HA ) (resid 34 and name HD1# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 37 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 70 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 6.090 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 52 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG2 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 30 and name HG2# ) (resid 32 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HA ) (resid 65 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HD# ) (resid 37 and name HG2# ) 0.000 0.000 8.060 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 25 and name HB1 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 34 and name HA ) (resid 34 and name HD2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 35 and name HA ) (resid 38 and name HG1# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD2# ) 0.000 0.000 8.310 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 65 and name HA ) (resid 65 and name HD2# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 71 and name HN ) (resid 71 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 8 and name HB1 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 8 and name HB2 ) (resid 10 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 91 and name HA ) (resid 92 and name HG2# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 84 and name HB# ) (resid 85 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB1 ) (resid 65 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 9 and name HG1 ) (resid 24 and name HB# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD1# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 29 and name HG2# ) (resid 33 and name HB# ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 25 and name HB2 ) (resid 29 and name HG2# ) 0.000 0.000 6.400 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 13 and name HB2 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 13 and name HB1 ) (resid 87 and name HG2# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD1 ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HN ) (resid 24 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HN ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HD1# ) (resid 12 and name HZ ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HE# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 50 and name HD1 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HG2# ) 0.000 0.000 5.750 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 50 and name HD2 ) (resid 92 and name HD1# ) 0.000 0.000 5.910 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 50 and name HB2 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 50 and name HB1 ) (resid 92 and name HG2# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 30 and name HG2# ) (resid 70 and name HA ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 30 and name HB ) (resid 70 and name HG2# ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 35 and name HG1 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 90 and name HG2# ) (resid 91 and name HN ) 0.000 0.000 5.100 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 37 and name HG2# ) (resid 38 and name HA ) 0.000 0.000 5.850 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD1# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HD1# ) (resid 25 and name HB2 ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 30 and name HG2# ) (resid 31 and name HN ) 0.000 0.000 4.730 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG1# ) (resid 74 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 15 and name HN ) (resid 15 and name HG2# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG1# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 22 and name HB1 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 22 and name HB2 ) (resid 85 and name HG1# ) 0.000 0.000 6.120 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 20 and name HA ) (resid 20 and name HD1# ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB1 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 20 and name HG2# ) (resid 41 and name HB1 ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB2 ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG1 ) 0.000 0.000 4.670 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG2# ) (resid 65 and name HD2# ) 0.000 0.000 6.940 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 28 and name HB# ) (resid 29 and name HA ) 0.000 0.000 4.110 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HG ) (resid 58 and name HD2# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 90 and name HA ) (resid 91 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HN ) (resid 14 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 57 and name HN ) (resid 57 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 57 and name HN ) (resid 57 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 57 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HA ) (resid 65 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 56 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 87 and name HA ) (resid 88 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HA ) (resid 88 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HN ) (resid 88 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 27 and name HN ) (resid 27 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 86 and name HN ) (resid 86 and name HB ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HA ) (resid 86 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 85 and name HB ) (resid 86 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HN ) (resid 87 and name HA ) 0.000 0.000 3.110 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 81 and name HA ) (resid 82 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HN ) (resid 10 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HN ) (resid 42 and name HB2 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HN ) (resid 42 and name HB1 ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 87 and name HN ) (resid 87 and name HB ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 1 and name HA ) (resid 2 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HN ) (resid 9 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HN ) (resid 9 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HB1 ) (resid 9 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HB2 ) (resid 8 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HB1 ) (resid 8 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 63 and name HA ) (resid 64 and name HN ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 64 and name HN ) (resid 64 and name HB ) 0.000 0.000 2.800 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 46 and name HA ) (resid 47 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 47 and name HN ) (resid 47 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 32 and name HN ) (resid 33 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 30 and name HN ) (resid 33 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 57 and name HA ) (resid 58 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 58 and name HN ) (resid 58 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 83 and name HN ) (resid 84 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 83 and name HA1 ) (resid 84 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 68 and name HA ) (resid 69 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HA ) (resid 12 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HN ) (resid 20 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 99 and name HN ) (resid 99 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 66 and name HN ) (resid 66 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HN ) (resid 31 and name HB ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 45 and name HA ) (resid 46 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 43 and name HB2 ) (resid 46 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 37 and name HB ) (resid 38 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 37 and name HN ) (resid 38 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 63 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 58 and name HA ) (resid 59 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HN ) (resid 59 and name HB ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HN ) (resid 89 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 100 and name HN ) (resid 100 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 81 and name HN ) (resid 81 and name HB2 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 22 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HA ) (resid 23 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HN ) (resid 23 and name HN ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 89 and name HA ) (resid 90 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 95 and name HB1 ) (resid 96 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 2.620 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HN ) (resid 34 and name HB1 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 33 and name HN ) (resid 34 and name HN ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 3 and name HN ) (resid 3 and name HA ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 2.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 70 and name HB ) (resid 71 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HA ) (resid 60 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 52 and name HB ) (resid 54 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 53 and name HN ) (resid 54 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 24 and name HA ) (resid 25 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HN ) (resid 25 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HN ) (resid 7 and name HA ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HN ) (resid 7 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HN ) (resid 7 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 37 and name HN ) (resid 37 and name HB ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 70 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 55 and name HN ) (resid 56 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 55 and name HA ) (resid 56 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 56 and name HN ) (resid 56 and name HB ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HN ) (resid 37 and name HN ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 33 and name HA ) (resid 36 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 78 and name HA ) (resid 79 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 78 and name HN ) (resid 79 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HN ) (resid 36 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HN ) (resid 35 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 32 and name HA ) (resid 35 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 51 and name HN ) (resid 52 and name HN ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 15 and name HB ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HB1 ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HB2 ) (resid 16 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 29 and name HA ) (resid 30 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 18 and name HA ) (resid 19 and name HN ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 19 and name HN ) (resid 19 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 26 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 26 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 45 and name HN ) (resid 46 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 43 and name HB2 ) (resid 45 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 44 and name HA ) (resid 45 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 44 and name HN ) (resid 45 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 29 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 78 and name HN ) (resid 78 and name HB ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 73 and name HB2 ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 73 and name HB1 ) (resid 74 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 73 and name HN ) (resid 73 and name HB1 ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 20 and name HA ) (resid 21 and name HN ) 0.000 0.000 2.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HB ) (resid 32 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 48 and name HN ) (resid 48 and name HA ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 47 and name HB2 ) (resid 48 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 47 and name HB1 ) (resid 48 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 39 and name HN ) (resid 39 and name HB ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HA ) (resid 39 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 2.930 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HA ) (resid 70 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 61 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HA ) (resid 62 and name HN ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HB1 ) (resid 15 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HB2 ) (resid 15 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 15 and name HN ) (resid 15 and name HB ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 47 and name HA ) (resid 48 and name HN ) 0.000 0.000 2.590 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 58 and name HA ) (resid 91 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 53 and name HA ) (resid 55 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 88 and name HA ) (resid 89 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HN ) (resid 35 and name HN ) 0.000 0.000 2.770 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HA ) (resid 38 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HA ) (resid 37 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HN ) (resid 19 and name HA ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 53 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 86 and name HA ) (resid 87 and name HN ) 0.000 0.000 2.740 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HB ) (resid 11 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 2.650 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 38 and name HA ) (resid 41 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 58 and name HN ) (resid 65 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 57 and name HN ) (resid 92 and name HA ) 0.000 0.000 4.600 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HN ) (resid 86 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HN ) (resid 89 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HN ) (resid 90 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 70 and name HN ) (resid 70 and name HB ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 81 and name HN ) (resid 81 and name HB1 ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 81 and name HB2 ) (resid 82 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 82 and name HN ) (resid 82 and name HA ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HB1 ) (resid 13 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HB2 ) (resid 13 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 43 and name HB1 ) (resid 45 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 26 and name HB1 ) (resid 27 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HN ) (resid 34 and name HB2 ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 78 and name HB ) (resid 79 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 72 and name HN ) (resid 73 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 66 and name HN ) (resid 66 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 26 and name HB2 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 26 and name HB1 ) (resid 29 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 5 and name HN ) (resid 5 and name HB1 ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 66 and name HA ) (resid 67 and name HN ) 0.000 0.000 3.050 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HN ) (resid 26 and name HA ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 62 and name HN ) (resid 63 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HN ) (resid 24 and name HA ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HB2 ) (resid 9 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HN ) (resid 14 and name HG ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HG1 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 92 and name HN ) (resid 92 and name HG12 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 92 and name HN ) (resid 92 and name HG11 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HN ) (resid 42 and name HE3 ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HG ) (resid 9 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HN ) (resid 8 and name HG ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HN ) (resid 69 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HN ) (resid 69 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 59 and name HN ) (resid 59 and name HG11 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB2 ) (resid 23 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 23 and name HN ) (resid 25 and name HE# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 75 and name HN ) (resid 75 and name HG1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HN ) (resid 7 and name HG1 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HN ) (resid 7 and name HG2 ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 41 and name HN ) (resid 41 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 41 and name HN ) (resid 41 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 29 and name HN ) (resid 71 and name HB ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 55 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 39 and name HN ) (resid 39 and name HG12 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 39 and name HN ) (resid 39 and name HG11 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 6 and name HA ) (resid 6 and name HD21 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 6 and name HA ) (resid 6 and name HD22 ) 0.000 0.000 5.130 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 52 and name HN ) (resid 55 and name HG1 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 52 and name HN ) (resid 55 and name HG2 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HG2 ) (resid 70 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HG1 ) (resid 70 and name HN ) 0.000 0.000 5.190 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB2 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HN ) (resid 20 and name HB ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HN ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 9 and name HN ) (resid 9 and name HG1 ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 66 and name HN ) (resid 74 and name HE# ) 0.000 0.000 7.020 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 13 and name HN ) (resid 90 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HN ) (resid 13 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HG2 ) (resid 14 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 93 and name HN ) (resid 93 and name HG2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 65 and name HG ) (resid 66 and name HN ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 93 and name HN ) (resid 93 and name HG1 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 88 and name HN ) (resid 88 and name HG1 ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 91 and name HN ) (resid 91 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 91 and name HN ) (resid 91 and name HD1# ) 0.000 0.000 6.220 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 14 and name HN ) (resid 14 and name HD2# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 57 and name HN ) (resid 92 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 92 and name HG2# ) (resid 93 and name HN ) 0.000 0.000 4.300 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 92 and name HD1# ) (resid 93 and name HN ) 0.000 0.000 5.070 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 4.360 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 86 and name HN ) (resid 86 and name HG2# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG2# ) (resid 11 and name HN ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HN ) (resid 87 and name HG2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HN ) (resid 10 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG2# ) (resid 89 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 86 and name HG2# ) (resid 87 and name HN ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 30 and name HG2# ) (resid 33 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 58 and name HN ) (resid 58 and name HD1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 71 and name HN ) (resid 71 and name HG1# ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG2# ) (resid 60 and name HN ) 0.000 0.000 4.050 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HN ) (resid 65 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 15 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 30 and name HN ) (resid 30 and name HG2# ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 20 and name HG2# ) (resid 21 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 39 and name HD1# ) (resid 40 and name HN ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG1# ) (resid 32 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 39 and name HN ) (resid 39 and name HG2# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 38 and name HG1# ) (resid 39 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 52 and name HN ) (resid 52 and name HG2# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 39 and name HD1# ) (resid 52 and name HN ) 0.000 0.000 4.760 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 70 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 4.230 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 65 and name HN ) (resid 65 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 20 and name HN ) (resid 20 and name HD1# ) 0.000 0.000 5.260 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 6.280 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HE21 ) (resid 24 and name HB# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 53 and name HG2# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 31 and name HN ) (resid 70 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.260 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HD1# ) (resid 11 and name HN ) 0.000 0.000 4.980 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HN ) 0.000 0.000 4.820 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HB ) (resid 25 and name HE# ) 0.000 0.000 5.600 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 12 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 9.560 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 10 and name HB ) (resid 25 and name HZ ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB1 ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HB1 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 69 and name HB2 ) (resid 74 and name HE# ) 0.000 0.000 6.480 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1 ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HB1 ) (resid 42 and name HE3 ) 0.000 0.000 4.130 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 42 and name HA ) (resid 42 and name HE3 ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 65 and name HA ) (resid 74 and name HE# ) 0.000 0.000 7.120 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 14 and name HG ) (resid 42 and name HH2 ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG11 ) (resid 25 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 25 and name HD# ) (resid 29 and name HG2# ) 0.000 0.000 7.040 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 25 and name HE# ) (resid 29 and name HG2# ) 0.000 0.000 7.750 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HE# ) 0.000 0.000 8.550 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 65 and name HD2# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 65 and name HD1# ) (resid 74 and name HD# ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HE# ) 0.000 0.000 8.210 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG2# ) (resid 12 and name HD# ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 42 and name HZ3 ) (resid 92 and name HD1# ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 25 and name HZ ) (resid 37 and name HG2# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 25 and name HE# ) (resid 37 and name HG2# ) 0.000 0.000 6.140 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 1 and name HA ) (resid 1 and name HB# ) 0.000 0.000 2.600 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 1 and name HB# ) (resid 1 and name HG# ) 0.000 0.000 2.450 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 3 and name HA ) (resid 4 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 4 and name HG# ) (resid 5 and name HN ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 5 and name HN ) (resid 5 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 6 and name HB# ) (resid 7 and name HN ) 0.000 0.000 4.360 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HN ) (resid 7 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 7 and name HN ) (resid 7 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 7 and name HB# ) (resid 8 and name HN ) 0.000 0.000 3.290 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 7 and name HE2# ) (resid 24 and name HB# ) 0.000 0.000 6.030 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 8 and name HN ) (resid 8 and name HB# ) 0.000 0.000 3.340 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 8 and name HN ) (resid 8 and name HD# ) 0.000 0.000 6.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 8 and name HB# ) (resid 9 and name HN ) 0.000 0.000 3.680 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HB# ) (resid 10 and name HD1# ) 0.000 0.000 5.210 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 8 and name HB# ) (resid 75 and name HD# ) 0.000 0.000 6.720 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 8 and name HB# ) (resid 86 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HD# ) (resid 9 and name HN ) 0.000 0.000 6.080 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HD# ) (resid 75 and name HD# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 8 and name HD1# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 8 and name HD2# ) (resid 75 and name HD2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HN ) (resid 9 and name HB# ) 0.000 0.000 3.310 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 9 and name HN ) (resid 9 and name HG# ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 9 and name HA ) (resid 9 and name HG# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 9 and name HA ) (resid 85 and name HG# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 3.870 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB2 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB2 ) (resid 22 and name HB1 ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB# ) (resid 23 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB# ) (resid 85 and name HA ) 0.000 0.000 4.430 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 4.540 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 9 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.080 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 9 and name HG# ) (resid 10 and name HN ) 0.000 0.000 5.880 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HG# ) (resid 22 and name HB# ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 9 and name HG# ) (resid 23 and name HA ) 0.000 0.000 4.520 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 9 and name HG# ) (resid 24 and name HB# ) 0.000 0.000 4.510 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 9 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 6.830 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 9 and name HG1 ) (resid 85 and name HG2# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG2# ) (resid 88 and name HB# ) 0.000 0.000 4.830 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG1# ) (resid 11 and name HN ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 7.110 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HB ) 0.000 0.000 3.270 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 10 and name HG1# ) (resid 86 and name HG2# ) 0.000 0.000 4.830 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 10 and name HD1# ) (resid 34 and name HD# ) 0.000 0.000 7.580 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 11 and name HN ) (resid 11 and name HG# ) 0.000 0.000 5.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 11 and name HN ) (resid 85 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 11 and name HA ) (resid 22 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 11 and name HB# ) (resid 12 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HB# ) (resid 22 and name HA ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HB# ) (resid 22 and name HB# ) 0.000 0.000 6.230 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 11 and name HB# ) (resid 22 and name HG# ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 11 and name HB# ) (resid 22 and name HD# ) 0.000 0.000 4.870 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD2 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HB2 ) (resid 22 and name HD1 ) 0.000 0.000 5.890 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 11 and name HG# ) (resid 12 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HG# ) (resid 19 and name HB# ) 0.000 0.000 5.820 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HG2 ) (resid 19 and name HB1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HG# ) (resid 87 and name HA ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HD# ) (resid 19 and name HB# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB2 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HD2 ) (resid 19 and name HB1 ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 11 and name HE# ) (resid 87 and name HG2# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HA ) (resid 90 and name HG# ) 0.000 0.000 7.340 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 12 and name HB# ) (resid 13 and name HN ) 0.000 0.000 4.170 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HB# ) (resid 20 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HB# ) (resid 20 and name HB ) 0.000 0.000 4.210 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 12 and name HB# ) (resid 90 and name HG# ) 0.000 0.000 6.150 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 12 and name HB2 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HB1 ) (resid 90 and name HG1# ) 0.000 0.000 8.000 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 12 and name HD# ) (resid 38 and name HG# ) 0.000 0.000 9.280 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 12 and name HD# ) (resid 88 and name HB# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 12 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 8.230 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 12 and name HE# ) (resid 34 and name HB# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 12 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 8.020 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 12 and name HE# ) (resid 38 and name HG# ) 0.000 0.000 9.500 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 12 and name HE# ) (resid 58 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 12 and name HE# ) (resid 88 and name HB# ) 0.000 0.000 8.140 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 12 and name HZ ) (resid 34 and name HB# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 12 and name HZ ) (resid 34 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 12 and name HZ ) (resid 58 and name HD# ) 0.000 0.000 5.210 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 13 and name HN ) (resid 13 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 13 and name HN ) (resid 13 and name HG# ) 0.000 0.000 5.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 13 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 13 and name HA ) (resid 13 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 13 and name HB# ) (resid 87 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 13 and name HB# ) (resid 89 and name HA ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HG# ) (resid 14 and name HN ) 0.000 0.000 4.970 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 13 and name HD# ) (resid 14 and name HN ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HN ) (resid 14 and name HB# ) 0.000 0.000 3.350 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 14 and name HA ) (resid 14 and name HD# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 14 and name HB# ) (resid 15 and name HN ) 0.000 0.000 3.630 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HB# ) (resid 16 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HB# ) (resid 17 and name HN ) 0.000 0.000 4.110 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD# ) (resid 15 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD# ) (resid 20 and name HD1# ) 0.000 0.000 7.360 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD# ) (resid 42 and name HE3 ) 0.000 0.000 7.600 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ3 ) 0.000 0.000 5.050 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD# ) (resid 42 and name HZ2 ) 0.000 0.000 5.350 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD# ) (resid 42 and name HH2 ) 0.000 0.000 4.810 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD# ) (resid 43 and name HG# ) 0.000 0.000 7.950 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD# ) (resid 43 and name HD# ) 0.000 0.000 8.760 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD# ) (resid 90 and name HN ) 0.000 0.000 7.260 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD# ) (resid 90 and name HB ) 0.000 0.000 5.680 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD# ) (resid 90 and name HG# ) 0.000 0.000 6.890 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG1# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 14 and name HD2# ) (resid 90 and name HG2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 16 and name HN ) (resid 16 and name HB# ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 18 and name HN ) (resid 18 and name HB# ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 18 and name HA ) (resid 18 and name HB# ) 0.000 0.000 2.640 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 18 and name HB# ) (resid 19 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 19 and name HN ) (resid 19 and name HB# ) 0.000 0.000 3.270 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 19 and name HB# ) (resid 20 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 20 and name HN ) (resid 20 and name HG1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 20 and name HA ) (resid 20 and name HG1# ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 20 and name HG1# ) (resid 21 and name HN ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 20 and name HD1# ) (resid 41 and name HB# ) 0.000 0.000 5.130 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 20 and name HD1# ) (resid 43 and name HD# ) 0.000 0.000 5.250 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 21 and name HA# ) (resid 22 and name HA ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 22 and name HA ) (resid 85 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 22 and name HB# ) (resid 85 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 22 and name HG# ) (resid 85 and name HG# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.460 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 23 and name HN ) (resid 23 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 23 and name HB# ) (resid 24 and name HN ) 0.000 0.000 4.020 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 23 and name HB# ) (resid 25 and name HE# ) 0.000 0.000 6.480 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 23 and name HB# ) (resid 25 and name HZ ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 23 and name HD# ) (resid 25 and name HZ ) 0.000 0.000 4.860 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 23 and name HE# ) (resid 25 and name HE# ) 0.000 0.000 8.750 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 23 and name HE# ) (resid 25 and name HZ ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 25 and name HN ) (resid 25 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 25 and name HB# ) (resid 29 and name HG2# ) 0.000 0.000 6.050 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 25 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 7.800 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 25 and name HB2 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 25 and name HB1 ) (resid 34 and name HD2# ) 0.000 0.000 9.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 25 and name HD# ) (resid 26 and name HD# ) 0.000 0.000 7.850 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 25 and name HD# ) (resid 34 and name HD# ) 0.000 0.000 9.710 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 25 and name HE# ) (resid 34 and name HD# ) 0.000 0.000 7.730 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 3.730 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 26 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.310 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 4.010 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 27 and name HN ) (resid 27 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 27 and name HB# ) (resid 28 and name HN ) 0.000 0.000 3.910 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 29 and name HN ) (resid 71 and name HG# ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 29 and name HB ) (resid 71 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 29 and name HG2# ) (resid 34 and name HD# ) 0.000 0.000 7.790 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 30 and name HA ) (resid 71 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 31 and name HN ) (resid 31 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 31 and name HA ) (resid 34 and name HD# ) 0.000 0.000 4.610 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG# ) (resid 32 and name HN ) 0.000 0.000 5.220 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG# ) (resid 34 and name HN ) 0.000 0.000 7.680 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG# ) (resid 34 and name HB# ) 0.000 0.000 6.670 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG# ) (resid 65 and name HA ) 0.000 0.000 7.030 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG# ) (resid 65 and name HB# ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG# ) (resid 65 and name HD# ) 0.000 0.000 5.740 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG# ) (resid 67 and name HA ) 0.000 0.000 4.520 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG# ) (resid 69 and name HN ) 0.000 0.000 7.410 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG# ) (resid 70 and name HA ) 0.000 0.000 6.880 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG# ) (resid 71 and name HA ) 0.000 0.000 7.810 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG# ) (resid 74 and name HD# ) 0.000 0.000 9.540 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 31 and name HG# ) (resid 74 and name HE# ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 32 and name HN ) (resid 32 and name HB# ) 0.000 0.000 3.530 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 32 and name HB# ) (resid 33 and name HN ) 0.000 0.000 4.090 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 32 and name HB# ) (resid 33 and name HB# ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 33 and name HA ) (resid 36 and name HB# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 33 and name HB# ) (resid 34 and name HD# ) 0.000 0.000 9.130 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 34 and name HN ) (resid 34 and name HD# ) 0.000 0.000 4.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 34 and name HA ) (resid 34 and name HD# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 34 and name HB# ) (resid 35 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HG ) (resid 58 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 34 and name HD# ) (resid 58 and name HB# ) 0.000 0.000 5.500 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB2 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HB1 ) 0.000 0.000 7.340 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 34 and name HD# ) (resid 58 and name HD# ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 34 and name HD1# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 34 and name HD2# ) (resid 58 and name HD2# ) 0.000 0.000 8.800 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 35 and name HN ) (resid 35 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 35 and name HN ) (resid 35 and name HG# ) 0.000 0.000 5.020 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 35 and name HN ) (resid 35 and name HD# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 35 and name HA ) (resid 35 and name HG# ) 0.000 0.000 3.750 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 35 and name HA ) (resid 35 and name HD# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 35 and name HA ) (resid 38 and name HG# ) 0.000 0.000 4.890 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.320 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HB# ) (resid 38 and name HB ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HG# ) (resid 36 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HG# ) (resid 38 and name HN ) 0.000 0.000 6.160 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HG# ) (resid 38 and name HB ) 0.000 0.000 4.800 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 35 and name HG# ) (resid 38 and name HG# ) 0.000 0.000 4.470 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG1# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 35 and name HG2 ) (resid 38 and name HG2# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 35 and name HG# ) (resid 53 and name HB ) 0.000 0.000 5.230 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 36 and name HN ) (resid 36 and name HB# ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 36 and name HN ) (resid 36 and name HG# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 36 and name HN ) (resid 53 and name HG# ) 0.000 0.000 6.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 36 and name HA ) (resid 36 and name HG# ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 36 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 36 and name HA ) (resid 53 and name HG# ) 0.000 0.000 5.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 36 and name HG# ) (resid 39 and name HG1# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 36 and name HG# ) (resid 53 and name HG# ) 0.000 0.000 5.850 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 36 and name HG2 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 36 and name HG1 ) (resid 53 and name HG1# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 37 and name HG2# ) (resid 41 and name HG# ) 0.000 0.000 4.450 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 38 and name HN ) (resid 38 and name HG# ) 0.000 0.000 3.940 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 38 and name HB ) (resid 58 and name HD# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 38 and name HG# ) (resid 39 and name HA ) 0.000 0.000 6.600 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 38 and name HG# ) (resid 42 and name HE3 ) 0.000 0.000 4.790 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 38 and name HG# ) (resid 42 and name HZ3 ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 38 and name HG# ) (resid 58 and name HD# ) 0.000 0.000 8.270 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 39 and name HA ) (resid 39 and name HG1# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HB# ) 0.000 0.000 6.880 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 39 and name HD1# ) (resid 53 and name HG# ) 0.000 0.000 7.470 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 40 and name HN ) (resid 40 and name HB# ) 0.000 0.000 3.590 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 40 and name HA ) (resid 40 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 40 and name HB# ) (resid 41 and name HN ) 0.000 0.000 3.930 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 41 and name HN ) (resid 41 and name HG# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 41 and name HA ) (resid 41 and name HG# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 42 and name HD1 ) (resid 46 and name HB# ) 0.000 0.000 3.910 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HB# ) 0.000 0.000 4.650 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 42 and name HE1 ) (resid 46 and name HG# ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 42 and name HE1 ) (resid 49 and name HA# ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HB# ) 0.000 0.000 4.440 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 42 and name HE1 ) (resid 50 and name HG# ) 0.000 0.000 6.260 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 42 and name HZ3 ) (resid 90 and name HG# ) 0.000 0.000 6.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 42 and name HH2 ) (resid 90 and name HG# ) 0.000 0.000 6.790 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 42 and name HH2 ) (resid 92 and name HG1# ) 0.000 0.000 5.400 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.810 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 43 and name HB# ) (resid 45 and name HN ) 0.000 0.000 3.690 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 44 and name HN ) (resid 44 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 44 and name HN ) (resid 44 and name HG# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 44 and name HN ) (resid 44 and name HD# ) 0.000 0.000 6.290 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 44 and name HA ) (resid 44 and name HB# ) 0.000 0.000 2.710 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 44 and name HA ) (resid 44 and name HG# ) 0.000 0.000 3.740 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 44 and name HA ) (resid 44 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 44 and name HB# ) (resid 45 and name HN ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 44 and name HG# ) (resid 45 and name HN ) 0.000 0.000 5.390 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 45 and name HN ) (resid 45 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 45 and name HN ) (resid 45 and name HG# ) 0.000 0.000 4.860 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 45 and name HA ) (resid 45 and name HB# ) 0.000 0.000 2.720 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 46 and name HN ) (resid 46 and name HB# ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 46 and name HN ) (resid 46 and name HG# ) 0.000 0.000 4.800 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 46 and name HB# ) (resid 47 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 47 and name HN ) (resid 47 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 47 and name HN ) (resid 47 and name HG# ) 0.000 0.000 4.430 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 47 and name HA ) (resid 47 and name HG# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 47 and name HB# ) (resid 48 and name HN ) 0.000 0.000 3.490 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 47 and name HG# ) (resid 48 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 50 and name HB# ) (resid 92 and name HG2# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 50 and name HB# ) (resid 92 and name HD1# ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 50 and name HD# ) (resid 92 and name HD1# ) 0.000 0.000 5.720 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 51 and name HN ) (resid 51 and name HB# ) 0.000 0.000 3.620 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 51 and name HN ) (resid 51 and name HG# ) 0.000 0.000 5.050 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 51 and name HN ) (resid 51 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 51 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.840 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 51 and name HA ) (resid 51 and name HG# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 51 and name HA ) (resid 51 and name HD# ) 0.000 0.000 4.120 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 51 and name HB# ) (resid 52 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 51 and name HB# ) (resid 52 and name HG2# ) 0.000 0.000 5.270 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 51 and name HG# ) (resid 52 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 52 and name HN ) (resid 55 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 52 and name HN ) (resid 56 and name HG# ) 0.000 0.000 6.850 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 52 and name HB ) (resid 53 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 4.050 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 53 and name HA ) (resid 56 and name HG# ) 0.000 0.000 6.130 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 53 and name HG# ) (resid 67 and name HD2# ) 0.000 0.000 7.630 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD21 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 53 and name HG1# ) (resid 67 and name HD22 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 54 and name HN ) (resid 54 and name HB# ) 0.000 0.000 3.410 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 54 and name HN ) (resid 55 and name HG# ) 0.000 0.000 4.950 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 54 and name HA ) (resid 54 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 54 and name HB# ) (resid 55 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 55 and name HN ) (resid 56 and name HG# ) 0.000 0.000 7.650 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.190 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 4.220 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.170 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 57 and name HN ) (resid 57 and name HG# ) 0.000 0.000 4.740 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 57 and name HB# ) (resid 91 and name HB ) 0.000 0.000 3.040 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 57 and name HG# ) (resid 58 and name HN ) 0.000 0.000 5.700 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 58 and name HN ) (resid 58 and name HB# ) 0.000 0.000 3.430 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 58 and name HN ) (resid 58 and name HD# ) 0.000 0.000 5.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 58 and name HA ) (resid 58 and name HD# ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 58 and name HB# ) (resid 59 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 58 and name HD# ) (resid 59 and name HN ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 58 and name HD# ) (resid 65 and name HD# ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD1# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 58 and name HD1# ) (resid 65 and name HD2# ) 0.000 0.000 10.420 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 58 and name HD# ) (resid 91 and name HN ) 0.000 0.000 6.800 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HN ) (resid 89 and name HB# ) 0.000 0.000 6.070 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 59 and name HA ) (resid 65 and name HD# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 59 and name HB ) (resid 89 and name HB# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG2# ) (resid 62 and name HA# ) 0.000 0.000 4.490 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG1# ) (resid 60 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG1# ) (resid 64 and name HA ) 0.000 0.000 3.280 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG1# ) (resid 89 and name HB# ) 0.000 0.000 6.300 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HG12 ) (resid 89 and name HB1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 59 and name HD1# ) (resid 89 and name HB# ) 0.000 0.000 5.890 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 4.390 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB# ) (resid 88 and name HB# ) 0.000 0.000 5.860 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HB2 ) 0.000 0.000 7.130 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB# ) (resid 88 and name HG# ) 0.000 0.000 5.330 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB2 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 60 and name HB1 ) (resid 88 and name HG2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 63 and name HN ) (resid 63 and name HB# ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 63 and name HN ) (resid 63 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 63 and name HA ) (resid 63 and name HG# ) 0.000 0.000 3.840 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 63 and name HA ) (resid 64 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.120 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 63 and name HB# ) (resid 65 and name HD# ) 0.000 0.000 7.490 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 63 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 64 and name HN ) (resid 64 and name HG# ) 0.000 0.000 4.060 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 64 and name HA ) (resid 65 and name HD# ) 0.000 0.000 7.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 64 and name HG# ) (resid 65 and name HN ) 0.000 0.000 6.100 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 65 and name HN ) (resid 65 and name HD# ) 0.000 0.000 4.410 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 65 and name HA ) (resid 65 and name HD# ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 65 and name HB# ) (resid 66 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 65 and name HD# ) (resid 66 and name HN ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 65 and name HD# ) (resid 74 and name HD# ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 65 and name HD# ) (resid 74 and name HE# ) 0.000 0.000 8.160 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 66 and name HN ) (resid 66 and name HB# ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 66 and name HA ) (resid 66 and name HG# ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 68 and name HN ) (resid 68 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 69 and name HN ) (resid 69 and name HB# ) 0.000 0.000 3.230 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 69 and name HN ) (resid 69 and name HG# ) 0.000 0.000 4.270 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 69 and name HA ) (resid 69 and name HE# ) 0.000 0.000 5.820 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 69 and name HA ) (resid 73 and name HB# ) 0.000 0.000 4.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HB# ) (resid 74 and name HE# ) 0.000 0.000 6.260 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 69 and name HG# ) (resid 73 and name HB# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB2 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 69 and name HG2 ) (resid 73 and name HB1 ) 0.000 0.000 6.320 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.570 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 71 and name HN ) (resid 71 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 4.860 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 72 and name HN ) (resid 72 and name HB# ) 0.000 0.000 3.500 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 72 and name HA ) (resid 72 and name HG# ) 0.000 0.000 3.440 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 72 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 72 and name HA ) (resid 75 and name HD# ) 0.000 0.000 5.330 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.330 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 72 and name HG# ) (resid 73 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 74 and name HN ) (resid 74 and name HB# ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 74 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.010 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 75 and name HN ) (resid 75 and name HB# ) 0.000 0.000 2.990 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 75 and name HN ) (resid 75 and name HG# ) 0.000 0.000 3.680 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 75 and name HN ) (resid 75 and name HD# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 75 and name HA ) (resid 75 and name HG# ) 0.000 0.000 4.000 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 75 and name HA ) (resid 75 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 75 and name HB# ) (resid 76 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 76 and name HB# ) (resid 78 and name HG# ) 0.000 0.000 7.010 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 5.260 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 77 and name HD# ) (resid 78 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 78 and name HN ) (resid 78 and name HG# ) 0.000 0.000 4.280 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 78 and name HG# ) (resid 79 and name HN ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 78 and name HG# ) (resid 79 and name HA ) 0.000 0.000 6.320 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 78 and name HG# ) (resid 79 and name HB# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 79 and name HN ) (resid 79 and name HB# ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 79 and name HB# ) (resid 80 and name HN ) 0.000 0.000 4.240 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 80 and name HN ) (resid 80 and name HB# ) 0.000 0.000 3.650 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 80 and name HD2# ) (resid 81 and name HD# ) 0.000 0.000 8.050 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 80 and name HD21 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 80 and name HD22 ) (resid 81 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 3 atoms have been selected out of 4592 NOE>assign (resid 81 and name HN ) (resid 81 and name HD# ) 0.000 0.000 7.510 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 81 and name HA ) (resid 81 and name HB# ) 0.000 0.000 2.660 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 81 and name HB# ) (resid 82 and name HN ) 0.000 0.000 3.180 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 81 and name HD# ) (resid 82 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 85 and name HN ) (resid 85 and name HG# ) 0.000 0.000 4.310 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 NOE>assign (resid 85 and name HG# ) (resid 86 and name HN ) 0.000 0.000 4.380 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 85 and name HG# ) (resid 86 and name HB ) 0.000 0.000 6.010 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 88 and name HN ) (resid 88 and name HB# ) 0.000 0.000 3.770 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 88 and name HA ) (resid 88 and name HG# ) 0.000 0.000 3.930 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 88 and name HG# ) (resid 89 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 89 and name HB# ) (resid 90 and name HN ) 0.000 0.000 3.940 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 90 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 91 and name HN ) (resid 91 and name HG1# ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 92 and name HN ) (resid 92 and name HG1# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 92 and name HA ) (resid 93 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 93 and name HN ) (resid 93 and name HG# ) 0.000 0.000 4.190 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 93 and name HB# ) (resid 94 and name HN ) 0.000 0.000 3.900 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 94 and name HA ) (resid 95 and name HD# ) 0.000 0.000 2.550 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 94 and name HB# ) (resid 95 and name HD# ) 0.000 0.000 4.210 SELRPN: 3 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 95 and name HB# ) (resid 96 and name HN ) 0.000 0.000 3.410 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 96 and name HG# ) (resid 97 and name HN ) 0.000 0.000 6.750 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 97 and name HN ) (resid 98 and name HB# ) 0.000 0.000 4.830 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 98 and name HN ) (resid 98 and name HG# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 98 and name HB# ) (resid 99 and name HN ) 0.000 0.000 3.990 SELRPN: 2 atoms have been selected out of 4592 SELRPN: 1 atoms have been selected out of 4592 NOE>assign (resid 99 and name HN ) (resid 99 and name HB# ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 99 and name HA ) (resid 99 and name HB# ) 0.000 0.000 2.680 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 100 and name HN ) (resid 100 and name HB# ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE>assign (resid 100 and name HN ) (resid 100 and name HG# ) 0.000 0.000 4.330 SELRPN: 1 atoms have been selected out of 4592 SELRPN: 2 atoms have been selected out of 4592 NOE> averaging * $noe.ave NOE> potential * soft NOE> scale * 50 NOE> sqconstant * 1.0 NOE> sqexponent * 2 NOE> soexponent * 1 NOE> rswitch * 1.0 NOE> sqoffset * 0.0 NOE> asymptote * 2.0 NOE>end X-PLOR> X-PLOR>restraints dihedral reset DIHEDRAL> @$cdih.file.1 ASSFIL: file /u/volkman/at3g01050/valid/168e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -112 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -102 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 134 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -137 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -113 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -107 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -25 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -90 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 2 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 84 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 14 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -102 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 18 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 146 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -139 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 155 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -124 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 20 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 128 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 139 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -134 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 147 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -105 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -124 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 145 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -28 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -91 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 4 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -74 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 134 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 32 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 32 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 33 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -37 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 33 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 34 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 34 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 35 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -41 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -43 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 38 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -46 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -84 30 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 134 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -59 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -40 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -75 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 45 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 45 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 46 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -12 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -105 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 161 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -58 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -39 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -28 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -117 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -105 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 125 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -110 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 58 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 136 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -122 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -128 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 120 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -118 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 140 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -93 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 64 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 126 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -57 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -32 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -95 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 154 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -103 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 162 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -65 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -31 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -92 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -18 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -91 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 149 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -88.95 22.75 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 130.25 23.45 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -106 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -104 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 127 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -110 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 87 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 87 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -109 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 88 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 131 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 88 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -103 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 89 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 137 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -122 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 135 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -117 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -104 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 116 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -114 28 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 125 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 -82 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4592 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4592 force-constant= 1 135 21 2 DIHEDRAL> scale = 200 DIHEDRAL>end X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*============================ SET FLAGS ===================================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>flags exclude * FLAGS> include bond angle dihe impr vdw elec FLAGS> noe cdih coup oneb carb ncs dani FLAGS> vean sani prot harm FLAGS>end X-PLOR> X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*========================= START THE REFINEMENT ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>set seed $seed end X-PLOR> X-PLOR>! We loop untill we have an accepted structure, maximum trials=3 X-PLOR>evaluate ($end_count = 3) EVALUATE: symbol $END_COUNT set to 3.00000 (real) X-PLOR>evaluate ($count = 0) EVALUATE: symbol $COUNT set to 0.000000E+00 (real) X-PLOR> X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3006 atoms have been selected out of 4592 SELRPN: 3006 atoms have been selected out of 4592 SELRPN: 3006 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) EVALUATE: symbol $KBONDS set to 1000.00 (real) X-PLOR> evaluate ($kangle = 50) EVALUATE: symbol $KANGLE set to 50.0000 (real) X-PLOR> evaluate ($kimpro = 5) EVALUATE: symbol $KIMPRO set to 5.00000 (real) X-PLOR> evaluate ($kchira = 5) EVALUATE: symbol $KCHIRA set to 5.00000 (real) X-PLOR> evaluate ($komega = 5) EVALUATE: symbol $KOMEGA set to 5.00000 (real) X-PLOR> parameter PARRDR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN SELRPN: 1586 atoms have been selected out of 4592 SELRPN: 1586 atoms have been selected out of 4592 SELRPN: 1586 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1586 atoms have been selected out of 4592 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9018 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12001 exclusions, 4145 interactions(1-4) and 7856 GB exclusions NBONDS: found 439300 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-8252.197 grad(E)=14.117 E(BOND)=129.336 E(ANGL)=162.793 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=904.250 E(ELEC)=-10217.597 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-8338.985 grad(E)=12.813 E(BOND)=134.793 E(ANGL)=170.577 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=895.535 E(ELEC)=-10308.911 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-8442.101 grad(E)=12.577 E(BOND)=208.790 E(ANGL)=273.410 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=872.282 E(ELEC)=-10565.604 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-8589.752 grad(E)=11.587 E(BOND)=318.660 E(ANGL)=206.868 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=853.143 E(ELEC)=-10737.444 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-8650.098 grad(E)=11.948 E(BOND)=514.924 E(ANGL)=169.434 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=833.388 E(ELEC)=-10936.865 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-8868.000 grad(E)=11.580 E(BOND)=551.516 E(ANGL)=172.350 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=835.855 E(ELEC)=-11196.743 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9010.418 grad(E)=13.351 E(BOND)=844.052 E(ANGL)=195.685 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=855.460 E(ELEC)=-11674.636 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-9332.977 grad(E)=15.844 E(BOND)=702.327 E(ANGL)=258.415 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=910.794 E(ELEC)=-11973.534 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-9336.533 grad(E)=15.067 E(BOND)=703.021 E(ANGL)=234.493 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=902.782 E(ELEC)=-11945.850 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-9680.286 grad(E)=13.496 E(BOND)=668.460 E(ANGL)=231.175 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=956.734 E(ELEC)=-12305.676 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-9682.023 grad(E)=13.164 E(BOND)=663.101 E(ANGL)=217.139 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=951.617 E(ELEC)=-12282.901 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-9820.097 grad(E)=12.030 E(BOND)=438.377 E(ANGL)=197.855 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=949.371 E(ELEC)=-12174.722 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-9823.385 grad(E)=11.620 E(BOND)=459.342 E(ANGL)=187.980 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=949.412 E(ELEC)=-12189.140 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0004 ----------------------- | Etotal =-9888.354 grad(E)=11.120 E(BOND)=377.021 E(ANGL)=172.313 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=948.386 E(ELEC)=-12155.095 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-9898.117 grad(E)=11.387 E(BOND)=343.398 E(ANGL)=177.211 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=948.087 E(ELEC)=-12135.834 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-9947.380 grad(E)=11.566 E(BOND)=291.154 E(ANGL)=236.654 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=939.507 E(ELEC)=-12183.716 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-9947.774 grad(E)=11.440 E(BOND)=294.611 E(ANGL)=228.260 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=940.128 E(ELEC)=-12179.794 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10029.998 grad(E)=11.285 E(BOND)=260.335 E(ANGL)=219.820 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=931.989 E(ELEC)=-12211.164 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0010 ----------------------- | Etotal =-10095.384 grad(E)=12.102 E(BOND)=270.883 E(ANGL)=212.747 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=923.758 E(ELEC)=-12271.795 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-10276.130 grad(E)=12.138 E(BOND)=369.807 E(ANGL)=193.024 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=892.811 E(ELEC)=-12500.793 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 439408 intra-atom interactions --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-10285.707 grad(E)=12.714 E(BOND)=419.365 E(ANGL)=206.052 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=887.742 E(ELEC)=-12567.887 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-10300.899 grad(E)=13.685 E(BOND)=758.556 E(ANGL)=244.105 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=856.341 E(ELEC)=-12928.922 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0003 ----------------------- | Etotal =-10385.919 grad(E)=11.222 E(BOND)=557.062 E(ANGL)=176.816 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=868.036 E(ELEC)=-12756.855 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0003 ----------------------- | Etotal =-10423.077 grad(E)=11.041 E(BOND)=502.630 E(ANGL)=174.581 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=865.721 E(ELEC)=-12735.031 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0007 ----------------------- | Etotal =-10457.456 grad(E)=11.397 E(BOND)=421.220 E(ANGL)=177.895 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=861.442 E(ELEC)=-12687.034 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-10486.631 grad(E)=12.510 E(BOND)=382.459 E(ANGL)=242.298 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=870.293 E(ELEC)=-12750.702 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0002 ----------------------- | Etotal =-10503.472 grad(E)=11.398 E(BOND)=390.807 E(ANGL)=197.771 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=866.208 E(ELEC)=-12727.280 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-10557.365 grad(E)=11.415 E(BOND)=376.373 E(ANGL)=208.633 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=879.667 E(ELEC)=-12791.059 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-10567.329 grad(E)=11.804 E(BOND)=383.597 E(ANGL)=223.529 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=892.005 E(ELEC)=-12835.481 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0004 ----------------------- | Etotal =-10616.118 grad(E)=11.474 E(BOND)=350.057 E(ANGL)=184.126 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=904.597 E(ELEC)=-12823.919 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-10618.492 grad(E)=11.197 E(BOND)=354.129 E(ANGL)=182.191 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=902.129 E(ELEC)=-12825.961 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0003 ----------------------- | Etotal =-10658.391 grad(E)=11.032 E(BOND)=360.090 E(ANGL)=178.553 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=906.674 E(ELEC)=-12872.730 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0013 ----------------------- | Etotal =-10718.983 grad(E)=11.805 E(BOND)=437.628 E(ANGL)=203.060 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=931.695 E(ELEC)=-13060.387 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 439888 intra-atom interactions --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-10767.925 grad(E)=12.565 E(BOND)=581.202 E(ANGL)=215.472 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=970.520 E(ELEC)=-13304.140 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0003 ----------------------- | Etotal =-10787.458 grad(E)=11.536 E(BOND)=513.826 E(ANGL)=192.336 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=953.506 E(ELEC)=-13216.147 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0005 ----------------------- | Etotal =-10875.251 grad(E)=11.130 E(BOND)=435.533 E(ANGL)=178.444 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=974.697 E(ELEC)=-13232.947 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0004 ----------------------- | Etotal =-10899.013 grad(E)=11.572 E(BOND)=401.983 E(ANGL)=181.129 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=995.730 E(ELEC)=-13246.877 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0010 ----------------------- | Etotal =-10872.115 grad(E)=13.713 E(BOND)=406.884 E(ANGL)=296.689 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=1028.794 E(ELEC)=-13373.504 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0004 ----------------------- | Etotal =-10948.874 grad(E)=11.322 E(BOND)=381.325 E(ANGL)=196.122 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=1009.384 E(ELEC)=-13304.726 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0004 ----------------------- | Etotal =-10993.780 grad(E)=11.163 E(BOND)=355.728 E(ANGL)=204.581 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=1009.906 E(ELEC)=-13333.016 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end SELRPN: 0 atoms have been selected out of 4592 X-PLOR> vector do (refx=x) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refy=y) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refz=z) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1781 atoms have been selected out of 4592 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4592 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4592 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4592 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4592 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4592 SELRPN: 0 atoms have been selected out of 4592 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13776 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12001 exclusions, 4145 interactions(1-4) and 7856 GB exclusions NBONDS: found 440004 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-10993.780 grad(E)=11.163 E(BOND)=355.728 E(ANGL)=204.581 | | E(DIHE)=713.669 E(IMPR)=26.727 E(VDW )=1009.906 E(ELEC)=-13333.016 | | E(HARM)=0.000 E(CDIH)=0.614 E(NCS )=0.000 E(NOE )=28.011 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11004.785 grad(E)=10.848 E(BOND)=348.546 E(ANGL)=202.997 | | E(DIHE)=713.613 E(IMPR)=26.774 E(VDW )=1008.002 E(ELEC)=-13333.241 | | E(HARM)=0.001 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=27.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-11089.598 grad(E)=8.165 E(BOND)=296.141 E(ANGL)=190.273 | | E(DIHE)=713.102 E(IMPR)=27.217 E(VDW )=991.217 E(ELEC)=-13335.264 | | E(HARM)=0.059 E(CDIH)=0.489 E(NCS )=0.000 E(NOE )=27.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0002 ----------------------- | Etotal =-11191.007 grad(E)=5.778 E(BOND)=267.028 E(ANGL)=169.130 | | E(DIHE)=711.675 E(IMPR)=28.658 E(VDW )=947.203 E(ELEC)=-13340.963 | | E(HARM)=0.732 E(CDIH)=0.415 E(NCS )=0.000 E(NOE )=25.113 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-11279.885 grad(E)=4.455 E(BOND)=258.596 E(ANGL)=160.218 | | E(DIHE)=710.376 E(IMPR)=28.197 E(VDW )=906.233 E(ELEC)=-13367.706 | | E(HARM)=1.237 E(CDIH)=0.640 E(NCS )=0.000 E(NOE )=22.323 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-11358.431 grad(E)=6.755 E(BOND)=319.591 E(ANGL)=157.908 | | E(DIHE)=707.636 E(IMPR)=28.904 E(VDW )=829.540 E(ELEC)=-13425.021 | | E(HARM)=3.724 E(CDIH)=2.164 E(NCS )=0.000 E(NOE )=17.122 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0005 ----------------------- | Etotal =-11524.474 grad(E)=6.177 E(BOND)=358.684 E(ANGL)=159.517 | | E(DIHE)=703.447 E(IMPR)=42.824 E(VDW )=733.167 E(ELEC)=-13549.398 | | E(HARM)=11.579 E(CDIH)=5.303 E(NCS )=0.000 E(NOE )=10.401 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11524.474 grad(E)=6.174 E(BOND)=358.614 E(ANGL)=159.499 | | E(DIHE)=703.449 E(IMPR)=42.817 E(VDW )=733.205 E(ELEC)=-13549.338 | | E(HARM)=11.574 E(CDIH)=5.301 E(NCS )=0.000 E(NOE )=10.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0005 ----------------------- | Etotal =-11650.523 grad(E)=5.540 E(BOND)=345.848 E(ANGL)=179.719 | | E(DIHE)=699.154 E(IMPR)=48.796 E(VDW )=666.685 E(ELEC)=-13628.020 | | E(HARM)=23.957 E(CDIH)=6.180 E(NCS )=0.000 E(NOE )=7.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11651.156 grad(E)=5.185 E(BOND)=340.180 E(ANGL)=177.073 | | E(DIHE)=699.421 E(IMPR)=48.328 E(VDW )=670.403 E(ELEC)=-13622.873 | | E(HARM)=22.959 E(CDIH)=6.028 E(NCS )=0.000 E(NOE )=7.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0005 ----------------------- | Etotal =-11745.523 grad(E)=4.809 E(BOND)=297.271 E(ANGL)=180.854 | | E(DIHE)=696.757 E(IMPR)=51.514 E(VDW )=642.521 E(ELEC)=-13657.024 | | E(HARM)=32.462 E(CDIH)=3.682 E(NCS )=0.000 E(NOE )=6.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-11747.905 grad(E)=5.464 E(BOND)=300.667 E(ANGL)=183.851 | | E(DIHE)=696.293 E(IMPR)=52.258 E(VDW )=637.973 E(ELEC)=-13663.317 | | E(HARM)=34.533 E(CDIH)=3.512 E(NCS )=0.000 E(NOE )=6.324 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 440074 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 13 ------ stepsize= 0.0006 ----------------------- | Etotal =-11825.075 grad(E)=5.421 E(BOND)=289.178 E(ANGL)=194.009 | | E(DIHE)=693.819 E(IMPR)=55.255 E(VDW )=616.276 E(ELEC)=-13729.933 | | E(HARM)=48.548 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=6.171 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= -0.0001 ----------------------- | Etotal =-11828.211 grad(E)=4.718 E(BOND)=279.293 E(ANGL)=189.495 | | E(DIHE)=694.201 E(IMPR)=54.573 E(VDW )=619.445 E(ELEC)=-13719.003 | | E(HARM)=45.938 E(CDIH)=1.696 E(NCS )=0.000 E(NOE )=6.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0005 ----------------------- | Etotal =-11887.625 grad(E)=5.114 E(BOND)=278.817 E(ANGL)=171.841 | | E(DIHE)=692.143 E(IMPR)=58.197 E(VDW )=597.638 E(ELEC)=-13748.621 | | E(HARM)=55.393 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=5.876 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-11890.156 grad(E)=4.183 E(BOND)=268.839 E(ANGL)=172.850 | | E(DIHE)=692.479 E(IMPR)=57.512 E(VDW )=601.109 E(ELEC)=-13743.666 | | E(HARM)=53.669 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=5.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0004 ----------------------- | Etotal =-11956.681 grad(E)=2.918 E(BOND)=262.064 E(ANGL)=169.919 | | E(DIHE)=691.019 E(IMPR)=60.532 E(VDW )=585.955 E(ELEC)=-13797.639 | | E(HARM)=64.782 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=5.855 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-11967.416 grad(E)=3.898 E(BOND)=277.561 E(ANGL)=174.218 | | E(DIHE)=690.209 E(IMPR)=62.837 E(VDW )=578.139 E(ELEC)=-13829.531 | | E(HARM)=72.311 E(CDIH)=0.884 E(NCS )=0.000 E(NOE )=5.956 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0006 ----------------------- | Etotal =-12039.214 grad(E)=3.629 E(BOND)=282.685 E(ANGL)=176.076 | | E(DIHE)=688.396 E(IMPR)=67.485 E(VDW )=564.842 E(ELEC)=-13917.176 | | E(HARM)=90.473 E(CDIH)=1.688 E(NCS )=0.000 E(NOE )=6.318 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-12039.537 grad(E)=3.882 E(BOND)=286.396 E(ANGL)=177.228 | | E(DIHE)=688.271 E(IMPR)=67.874 E(VDW )=564.049 E(ELEC)=-13923.439 | | E(HARM)=91.920 E(CDIH)=1.799 E(NCS )=0.000 E(NOE )=6.363 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0007 ----------------------- | Etotal =-12087.469 grad(E)=4.667 E(BOND)=300.236 E(ANGL)=197.655 | | E(DIHE)=685.792 E(IMPR)=71.546 E(VDW )=552.298 E(ELEC)=-14026.831 | | E(HARM)=122.803 E(CDIH)=1.571 E(NCS )=0.000 E(NOE )=7.461 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0002 ----------------------- | Etotal =-12093.220 grad(E)=3.398 E(BOND)=284.583 E(ANGL)=189.147 | | E(DIHE)=686.385 E(IMPR)=70.439 E(VDW )=554.521 E(ELEC)=-14001.484 | | E(HARM)=114.569 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=7.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0005 ----------------------- | Etotal =-12137.949 grad(E)=3.265 E(BOND)=279.318 E(ANGL)=188.170 | | E(DIHE)=684.727 E(IMPR)=73.158 E(VDW )=550.417 E(ELEC)=-14054.543 | | E(HARM)=132.250 E(CDIH)=1.376 E(NCS )=0.000 E(NOE )=7.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-12138.262 grad(E)=3.549 E(BOND)=281.717 E(ANGL)=188.670 | | E(DIHE)=684.578 E(IMPR)=73.424 E(VDW )=550.145 E(ELEC)=-14059.359 | | E(HARM)=133.973 E(CDIH)=1.395 E(NCS )=0.000 E(NOE )=7.194 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0005 ----------------------- | Etotal =-12192.815 grad(E)=2.965 E(BOND)=296.643 E(ANGL)=181.928 | | E(DIHE)=683.376 E(IMPR)=71.559 E(VDW )=544.171 E(ELEC)=-14129.677 | | E(HARM)=150.507 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=6.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0001 ----------------------- | Etotal =-12195.220 grad(E)=3.649 E(BOND)=308.281 E(ANGL)=182.952 | | E(DIHE)=683.089 E(IMPR)=71.204 E(VDW )=543.002 E(ELEC)=-14147.862 | | E(HARM)=155.184 E(CDIH)=2.215 E(NCS )=0.000 E(NOE )=6.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0006 ----------------------- | Etotal =-12250.831 grad(E)=3.653 E(BOND)=312.422 E(ANGL)=200.720 | | E(DIHE)=681.490 E(IMPR)=71.272 E(VDW )=536.904 E(ELEC)=-14247.482 | | E(HARM)=185.116 E(CDIH)=2.067 E(NCS )=0.000 E(NOE )=6.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-12250.907 grad(E)=3.526 E(BOND)=310.934 E(ANGL)=199.603 | | E(DIHE)=681.543 E(IMPR)=71.246 E(VDW )=537.041 E(ELEC)=-14243.946 | | E(HARM)=183.965 E(CDIH)=2.055 E(NCS )=0.000 E(NOE )=6.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0006 ----------------------- | Etotal =-12289.930 grad(E)=3.461 E(BOND)=287.622 E(ANGL)=201.347 | | E(DIHE)=679.454 E(IMPR)=71.156 E(VDW )=535.966 E(ELEC)=-14289.627 | | E(HARM)=215.544 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=7.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= -0.0001 ----------------------- | Etotal =-12291.922 grad(E)=2.817 E(BOND)=285.486 E(ANGL)=199.159 | | E(DIHE)=679.817 E(IMPR)=71.095 E(VDW )=535.889 E(ELEC)=-14281.392 | | E(HARM)=209.497 E(CDIH)=1.559 E(NCS )=0.000 E(NOE )=6.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0005 ----------------------- | Etotal =-12322.298 grad(E)=2.424 E(BOND)=274.799 E(ANGL)=200.775 | | E(DIHE)=678.837 E(IMPR)=71.122 E(VDW )=538.401 E(ELEC)=-14319.373 | | E(HARM)=224.904 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=7.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 440237 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 32 ------ stepsize= 0.0001 ----------------------- | Etotal =-12322.903 grad(E)=2.769 E(BOND)=276.508 E(ANGL)=201.615 | | E(DIHE)=678.681 E(IMPR)=71.150 E(VDW )=538.895 E(ELEC)=-14325.543 | | E(HARM)=227.524 E(CDIH)=0.973 E(NCS )=0.000 E(NOE )=7.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0006 ----------------------- | Etotal =-12357.346 grad(E)=2.790 E(BOND)=274.009 E(ANGL)=199.280 | | E(DIHE)=677.475 E(IMPR)=71.193 E(VDW )=541.807 E(ELEC)=-14374.056 | | E(HARM)=244.561 E(CDIH)=0.831 E(NCS )=0.000 E(NOE )=7.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-12358.151 grad(E)=3.239 E(BOND)=277.463 E(ANGL)=199.892 | | E(DIHE)=677.267 E(IMPR)=71.230 E(VDW )=542.446 E(ELEC)=-14382.703 | | E(HARM)=247.776 E(CDIH)=0.856 E(NCS )=0.000 E(NOE )=7.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0005 ----------------------- | Etotal =-12399.887 grad(E)=2.662 E(BOND)=276.356 E(ANGL)=196.810 | | E(DIHE)=675.493 E(IMPR)=70.133 E(VDW )=541.946 E(ELEC)=-14438.669 | | E(HARM)=269.363 E(CDIH)=0.753 E(NCS )=0.000 E(NOE )=7.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-12401.304 grad(E)=3.156 E(BOND)=281.146 E(ANGL)=198.170 | | E(DIHE)=675.114 E(IMPR)=69.947 E(VDW )=542.070 E(ELEC)=-14451.088 | | E(HARM)=274.503 E(CDIH)=0.775 E(NCS )=0.000 E(NOE )=8.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0006 ----------------------- | Etotal =-12431.806 grad(E)=3.373 E(BOND)=302.233 E(ANGL)=212.838 | | E(DIHE)=673.071 E(IMPR)=70.437 E(VDW )=543.846 E(ELEC)=-14546.176 | | E(HARM)=302.419 E(CDIH)=0.502 E(NCS )=0.000 E(NOE )=9.023 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= -0.0001 ----------------------- | Etotal =-12433.597 grad(E)=2.697 E(BOND)=292.538 E(ANGL)=208.664 | | E(DIHE)=673.449 E(IMPR)=70.300 E(VDW )=543.330 E(ELEC)=-14527.995 | | E(HARM)=296.802 E(CDIH)=0.524 E(NCS )=0.000 E(NOE )=8.790 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0005 ----------------------- | Etotal =-12457.526 grad(E)=2.327 E(BOND)=297.052 E(ANGL)=215.569 | | E(DIHE)=672.257 E(IMPR)=70.089 E(VDW )=546.402 E(ELEC)=-14583.304 | | E(HARM)=314.809 E(CDIH)=0.422 E(NCS )=0.000 E(NOE )=9.177 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-12457.736 grad(E)=2.514 E(BOND)=299.272 E(ANGL)=216.616 | | E(DIHE)=672.138 E(IMPR)=70.081 E(VDW )=546.767 E(ELEC)=-14588.994 | | E(HARM)=316.737 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=9.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 13776 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-12774.472 grad(E)=2.527 E(BOND)=299.272 E(ANGL)=216.616 | | E(DIHE)=672.138 E(IMPR)=70.081 E(VDW )=546.767 E(ELEC)=-14588.994 | | E(HARM)=0.000 E(CDIH)=0.421 E(NCS )=0.000 E(NOE )=9.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-12782.797 grad(E)=1.810 E(BOND)=291.787 E(ANGL)=213.133 | | E(DIHE)=672.026 E(IMPR)=70.159 E(VDW )=546.394 E(ELEC)=-14585.816 | | E(HARM)=0.008 E(CDIH)=0.428 E(NCS )=0.000 E(NOE )=9.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-12789.401 grad(E)=2.005 E(BOND)=285.297 E(ANGL)=207.652 | | E(DIHE)=671.808 E(IMPR)=70.320 E(VDW )=545.689 E(ELEC)=-14579.510 | | E(HARM)=0.070 E(CDIH)=0.462 E(NCS )=0.000 E(NOE )=8.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-12803.815 grad(E)=1.520 E(BOND)=278.427 E(ANGL)=203.854 | | E(DIHE)=671.664 E(IMPR)=70.334 E(VDW )=546.128 E(ELEC)=-14583.304 | | E(HARM)=0.187 E(CDIH)=0.564 E(NCS )=0.000 E(NOE )=8.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-12809.526 grad(E)=2.315 E(BOND)=278.352 E(ANGL)=202.052 | | E(DIHE)=671.515 E(IMPR)=70.388 E(VDW )=546.731 E(ELEC)=-14587.644 | | E(HARM)=0.456 E(CDIH)=0.780 E(NCS )=0.000 E(NOE )=7.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0005 ----------------------- | Etotal =-12831.725 grad(E)=2.163 E(BOND)=275.987 E(ANGL)=203.103 | | E(DIHE)=671.207 E(IMPR)=70.760 E(VDW )=548.615 E(ELEC)=-14611.473 | | E(HARM)=1.371 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=7.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-12831.955 grad(E)=2.391 E(BOND)=277.147 E(ANGL)=203.927 | | E(DIHE)=671.177 E(IMPR)=70.813 E(VDW )=548.856 E(ELEC)=-14614.158 | | E(HARM)=1.516 E(CDIH)=1.603 E(NCS )=0.000 E(NOE )=7.164 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-12852.859 grad(E)=2.393 E(BOND)=277.836 E(ANGL)=205.169 | | E(DIHE)=670.124 E(IMPR)=71.085 E(VDW )=547.612 E(ELEC)=-14636.944 | | E(HARM)=3.422 E(CDIH)=2.104 E(NCS )=0.000 E(NOE )=6.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-12852.958 grad(E)=2.235 E(BOND)=276.827 E(ANGL)=204.705 | | E(DIHE)=670.189 E(IMPR)=71.060 E(VDW )=547.672 E(ELEC)=-14635.479 | | E(HARM)=3.268 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=6.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-12875.481 grad(E)=2.060 E(BOND)=287.048 E(ANGL)=206.928 | | E(DIHE)=669.467 E(IMPR)=71.423 E(VDW )=548.929 E(ELEC)=-14673.101 | | E(HARM)=5.390 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=6.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-12876.721 grad(E)=2.584 E(BOND)=294.318 E(ANGL)=208.420 | | E(DIHE)=669.259 E(IMPR)=71.560 E(VDW )=549.389 E(ELEC)=-14684.258 | | E(HARM)=6.168 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=6.712 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0005 ----------------------- | Etotal =-12908.527 grad(E)=2.380 E(BOND)=305.419 E(ANGL)=207.497 | | E(DIHE)=668.449 E(IMPR)=72.339 E(VDW )=556.549 E(ELEC)=-14736.948 | | E(HARM)=10.174 E(CDIH)=1.147 E(NCS )=0.000 E(NOE )=6.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0003 ----------------------- | Etotal =-12912.613 grad(E)=3.337 E(BOND)=319.994 E(ANGL)=209.227 | | E(DIHE)=668.049 E(IMPR)=72.820 E(VDW )=560.469 E(ELEC)=-14763.970 | | E(HARM)=12.763 E(CDIH)=1.056 E(NCS )=0.000 E(NOE )=6.979 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-12958.084 grad(E)=2.383 E(BOND)=312.233 E(ANGL)=200.227 | | E(DIHE)=666.261 E(IMPR)=73.765 E(VDW )=573.431 E(ELEC)=-14814.798 | | E(HARM)=22.446 E(CDIH)=0.737 E(NCS )=0.000 E(NOE )=7.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-12961.648 grad(E)=3.019 E(BOND)=317.912 E(ANGL)=200.155 | | E(DIHE)=665.623 E(IMPR)=74.213 E(VDW )=578.641 E(ELEC)=-14833.782 | | E(HARM)=26.905 E(CDIH)=0.707 E(NCS )=0.000 E(NOE )=7.978 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 440506 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-12994.350 grad(E)=3.261 E(BOND)=315.156 E(ANGL)=204.847 | | E(DIHE)=663.562 E(IMPR)=75.808 E(VDW )=593.653 E(ELEC)=-14899.242 | | E(HARM)=42.483 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=8.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-12995.472 grad(E)=2.723 E(BOND)=311.124 E(ANGL)=202.892 | | E(DIHE)=663.872 E(IMPR)=75.535 E(VDW )=591.203 E(ELEC)=-14889.089 | | E(HARM)=39.792 E(CDIH)=0.671 E(NCS )=0.000 E(NOE )=8.526 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-13020.548 grad(E)=2.693 E(BOND)=307.453 E(ANGL)=206.205 | | E(DIHE)=662.685 E(IMPR)=75.527 E(VDW )=597.606 E(ELEC)=-14930.986 | | E(HARM)=51.730 E(CDIH)=0.669 E(NCS )=0.000 E(NOE )=8.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-13020.716 grad(E)=2.485 E(BOND)=306.099 E(ANGL)=205.645 | | E(DIHE)=662.773 E(IMPR)=75.521 E(VDW )=597.093 E(ELEC)=-14927.810 | | E(HARM)=50.756 E(CDIH)=0.653 E(NCS )=0.000 E(NOE )=8.553 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0005 ----------------------- | Etotal =-13048.100 grad(E)=2.016 E(BOND)=291.916 E(ANGL)=201.307 | | E(DIHE)=661.752 E(IMPR)=75.132 E(VDW )=600.541 E(ELEC)=-14948.075 | | E(HARM)=60.244 E(CDIH)=0.892 E(NCS )=0.000 E(NOE )=8.192 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-13051.320 grad(E)=2.692 E(BOND)=292.325 E(ANGL)=201.166 | | E(DIHE)=661.273 E(IMPR)=75.006 E(VDW )=602.368 E(ELEC)=-14957.867 | | E(HARM)=65.217 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=8.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-13082.028 grad(E)=2.790 E(BOND)=290.659 E(ANGL)=207.398 | | E(DIHE)=659.665 E(IMPR)=73.630 E(VDW )=611.017 E(ELEC)=-15013.998 | | E(HARM)=81.011 E(CDIH)=1.065 E(NCS )=0.000 E(NOE )=7.525 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-13082.028 grad(E)=2.796 E(BOND)=290.702 E(ANGL)=207.431 | | E(DIHE)=659.661 E(IMPR)=73.627 E(VDW )=611.039 E(ELEC)=-15014.129 | | E(HARM)=81.051 E(CDIH)=1.066 E(NCS )=0.000 E(NOE )=7.524 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-13109.343 grad(E)=2.827 E(BOND)=289.623 E(ANGL)=206.702 | | E(DIHE)=658.527 E(IMPR)=72.926 E(VDW )=622.217 E(ELEC)=-15065.750 | | E(HARM)=98.113 E(CDIH)=0.869 E(NCS )=0.000 E(NOE )=7.430 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-13109.694 grad(E)=2.545 E(BOND)=287.415 E(ANGL)=206.176 | | E(DIHE)=658.636 E(IMPR)=72.974 E(VDW )=621.026 E(ELEC)=-15060.492 | | E(HARM)=96.266 E(CDIH)=0.879 E(NCS )=0.000 E(NOE )=7.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0005 ----------------------- | Etotal =-13136.022 grad(E)=2.287 E(BOND)=291.744 E(ANGL)=202.243 | | E(DIHE)=657.702 E(IMPR)=71.770 E(VDW )=627.738 E(ELEC)=-15103.748 | | E(HARM)=108.493 E(CDIH)=0.609 E(NCS )=0.000 E(NOE )=7.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0001 ----------------------- | Etotal =-13136.805 grad(E)=2.663 E(BOND)=295.967 E(ANGL)=202.406 | | E(DIHE)=657.516 E(IMPR)=71.561 E(VDW )=629.213 E(ELEC)=-15112.661 | | E(HARM)=111.166 E(CDIH)=0.585 E(NCS )=0.000 E(NOE )=7.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-13164.653 grad(E)=2.560 E(BOND)=323.677 E(ANGL)=207.824 | | E(DIHE)=656.023 E(IMPR)=71.506 E(VDW )=634.661 E(ELEC)=-15192.131 | | E(HARM)=125.803 E(CDIH)=0.699 E(NCS )=0.000 E(NOE )=7.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-13164.669 grad(E)=2.617 E(BOND)=324.832 E(ANGL)=208.115 | | E(DIHE)=655.987 E(IMPR)=71.509 E(VDW )=634.812 E(ELEC)=-15194.107 | | E(HARM)=126.189 E(CDIH)=0.709 E(NCS )=0.000 E(NOE )=7.285 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0006 ----------------------- | Etotal =-13188.352 grad(E)=2.513 E(BOND)=336.442 E(ANGL)=203.852 | | E(DIHE)=655.031 E(IMPR)=70.764 E(VDW )=637.791 E(ELEC)=-15240.650 | | E(HARM)=140.354 E(CDIH)=0.729 E(NCS )=0.000 E(NOE )=7.334 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0001 ----------------------- | Etotal =-13188.663 grad(E)=2.265 E(BOND)=333.258 E(ANGL)=203.720 | | E(DIHE)=655.127 E(IMPR)=70.823 E(VDW )=637.422 E(ELEC)=-15235.871 | | E(HARM)=138.823 E(CDIH)=0.717 E(NCS )=0.000 E(NOE )=7.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-13209.422 grad(E)=2.134 E(BOND)=323.651 E(ANGL)=201.623 | | E(DIHE)=654.011 E(IMPR)=70.448 E(VDW )=638.805 E(ELEC)=-15253.506 | | E(HARM)=147.157 E(CDIH)=0.799 E(NCS )=0.000 E(NOE )=7.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-13210.243 grad(E)=2.544 E(BOND)=324.557 E(ANGL)=201.798 | | E(DIHE)=653.745 E(IMPR)=70.386 E(VDW )=639.230 E(ELEC)=-15257.792 | | E(HARM)=149.292 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=7.674 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0005 ----------------------- | Etotal =-13235.952 grad(E)=2.131 E(BOND)=306.050 E(ANGL)=206.540 | | E(DIHE)=652.524 E(IMPR)=69.881 E(VDW )=642.571 E(ELEC)=-15281.673 | | E(HARM)=159.520 E(CDIH)=0.526 E(NCS )=0.000 E(NOE )=8.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0001 ----------------------- | Etotal =-13236.911 grad(E)=2.516 E(BOND)=304.951 E(ANGL)=208.974 | | E(DIHE)=652.249 E(IMPR)=69.824 E(VDW )=643.498 E(ELEC)=-15287.273 | | E(HARM)=162.092 E(CDIH)=0.537 E(NCS )=0.000 E(NOE )=8.237 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 441190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-13254.998 grad(E)=2.802 E(BOND)=282.790 E(ANGL)=206.877 | | E(DIHE)=650.716 E(IMPR)=70.258 E(VDW )=649.489 E(ELEC)=-15299.443 | | E(HARM)=174.877 E(CDIH)=0.895 E(NCS )=0.000 E(NOE )=8.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0002 ----------------------- | Etotal =-13256.865 grad(E)=2.113 E(BOND)=283.617 E(ANGL)=206.098 | | E(DIHE)=651.065 E(IMPR)=70.104 E(VDW )=647.936 E(ELEC)=-15296.578 | | E(HARM)=171.704 E(CDIH)=0.738 E(NCS )=0.000 E(NOE )=8.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0005 ----------------------- | Etotal =-13274.045 grad(E)=1.773 E(BOND)=284.403 E(ANGL)=206.818 | | E(DIHE)=649.977 E(IMPR)=70.923 E(VDW )=648.238 E(ELEC)=-15320.922 | | E(HARM)=177.534 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=8.388 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-13275.231 grad(E)=2.201 E(BOND)=288.185 E(ANGL)=207.901 | | E(DIHE)=649.614 E(IMPR)=71.238 E(VDW )=648.445 E(ELEC)=-15329.243 | | E(HARM)=179.649 E(CDIH)=0.598 E(NCS )=0.000 E(NOE )=8.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-13290.020 grad(E)=2.398 E(BOND)=315.750 E(ANGL)=214.179 | | E(DIHE)=647.820 E(IMPR)=73.136 E(VDW )=646.223 E(ELEC)=-15383.773 | | E(HARM)=187.401 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=8.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4592 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> evaluate ($kharm = 50) EVALUATE: symbol $KHARM set to 50.0000 (real) X-PLOR> ! heat to 500 K X-PLOR> for $bath in (100 200 300 400 500 ) loop heat FOR LOOP: symbol BATH set to 100.000 (real) X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1781 atoms have been selected out of 4592 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.00708 -5.07059 -10.33702 velocity [A/ps] : 0.01111 -0.01262 -0.01872 ang. mom. [amu A/ps] : 73430.73321 61727.53552 23631.08222 kin. ener. [Kcal/mol] : 0.17371 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.00708 -5.07059 -10.33702 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)=-12130.288 E(kin)=1347.133 temperature=98.419 | | Etotal =-13477.421 grad(E)=2.508 E(BOND)=315.750 E(ANGL)=214.179 | | E(DIHE)=647.820 E(IMPR)=73.136 E(VDW )=646.223 E(ELEC)=-15383.773 | | E(HARM)=0.000 E(CDIH)=1.090 E(NCS )=0.000 E(NOE )=8.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 441540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441860 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10887.058 E(kin)=1229.397 temperature=89.817 | | Etotal =-12116.454 grad(E)=16.034 E(BOND)=719.377 E(ANGL)=529.368 | | E(DIHE)=647.642 E(IMPR)=82.379 E(VDW )=617.774 E(ELEC)=-15166.592 | | E(HARM)=440.739 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=10.257 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11348.813 E(kin)=1168.930 temperature=85.400 | | Etotal =-12517.743 grad(E)=13.368 E(BOND)=563.188 E(ANGL)=427.065 | | E(DIHE)=647.639 E(IMPR)=79.929 E(VDW )=674.250 E(ELEC)=-15266.253 | | E(HARM)=343.812 E(CDIH)=2.079 E(NCS )=0.000 E(NOE )=10.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=393.773 E(kin)=138.387 temperature=10.110 | | Etotal =318.657 grad(E)=2.371 E(BOND)=70.616 E(ANGL)=68.781 | | E(DIHE)=0.956 E(IMPR)=2.635 E(VDW )=34.936 E(ELEC)=92.084 | | E(HARM)=153.434 E(CDIH)=1.150 E(NCS )=0.000 E(NOE )=0.759 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 441994 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11085.140 E(kin)=1380.654 temperature=100.868 | | Etotal =-12465.795 grad(E)=15.241 E(BOND)=570.875 E(ANGL)=514.042 | | E(DIHE)=640.389 E(IMPR)=85.663 E(VDW )=720.001 E(ELEC)=-15427.701 | | E(HARM)=418.082 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=10.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10972.021 E(kin)=1406.853 temperature=102.782 | | Etotal =-12378.874 grad(E)=14.508 E(BOND)=596.612 E(ANGL)=478.796 | | E(DIHE)=642.923 E(IMPR)=85.655 E(VDW )=679.637 E(ELEC)=-15332.036 | | E(HARM)=456.098 E(CDIH)=2.141 E(NCS )=0.000 E(NOE )=11.298 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=63.603 E(kin)=88.374 temperature=6.456 | | Etotal =106.783 grad(E)=1.454 E(BOND)=63.832 E(ANGL)=48.187 | | E(DIHE)=1.985 E(IMPR)=1.903 E(VDW )=34.055 E(ELEC)=93.861 | | E(HARM)=26.088 E(CDIH)=0.546 E(NCS )=0.000 E(NOE )=0.656 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11160.417 E(kin)=1287.892 temperature=94.091 | | Etotal =-12448.308 grad(E)=13.938 E(BOND)=579.900 E(ANGL)=452.930 | | E(DIHE)=645.281 E(IMPR)=82.792 E(VDW )=676.944 E(ELEC)=-15299.144 | | E(HARM)=399.955 E(CDIH)=2.110 E(NCS )=0.000 E(NOE )=10.923 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=339.182 E(kin)=166.230 temperature=12.144 | | Etotal =247.575 grad(E)=2.048 E(BOND)=69.353 E(ANGL)=64.773 | | E(DIHE)=2.826 E(IMPR)=3.672 E(VDW )=34.604 E(ELEC)=98.623 | | E(HARM)=123.545 E(CDIH)=0.901 E(NCS )=0.000 E(NOE )=0.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 441988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441654 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11052.922 E(kin)=1441.299 temperature=105.298 | | Etotal =-12494.220 grad(E)=13.380 E(BOND)=566.566 E(ANGL)=438.478 | | E(DIHE)=642.250 E(IMPR)=87.635 E(VDW )=649.352 E(ELEC)=-15320.288 | | E(HARM)=430.071 E(CDIH)=2.005 E(NCS )=0.000 E(NOE )=9.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11071.724 E(kin)=1365.164 temperature=99.736 | | Etotal =-12436.888 grad(E)=14.180 E(BOND)=581.856 E(ANGL)=468.764 | | E(DIHE)=639.441 E(IMPR)=86.783 E(VDW )=681.067 E(ELEC)=-15324.290 | | E(HARM)=415.505 E(CDIH)=2.649 E(NCS )=0.000 E(NOE )=11.338 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.636 E(kin)=74.531 temperature=5.445 | | Etotal =72.114 grad(E)=1.213 E(BOND)=52.188 E(ANGL)=33.366 | | E(DIHE)=0.942 E(IMPR)=1.242 E(VDW )=20.941 E(ELEC)=32.766 | | E(HARM)=11.673 E(CDIH)=0.896 E(NCS )=0.000 E(NOE )=1.436 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11130.853 E(kin)=1313.649 temperature=95.972 | | Etotal =-12444.501 grad(E)=14.018 E(BOND)=580.552 E(ANGL)=458.208 | | E(DIHE)=643.334 E(IMPR)=84.122 E(VDW )=678.318 E(ELEC)=-15307.526 | | E(HARM)=405.138 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=11.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=280.225 E(kin)=146.970 temperature=10.737 | | Etotal =206.458 grad(E)=1.816 E(BOND)=64.150 E(ANGL)=56.779 | | E(DIHE)=3.633 E(IMPR)=3.611 E(VDW )=30.793 E(ELEC)=83.563 | | E(HARM)=101.364 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=1.075 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 441578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441646 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11118.372 E(kin)=1316.748 temperature=96.199 | | Etotal =-12435.120 grad(E)=14.554 E(BOND)=600.503 E(ANGL)=453.131 | | E(DIHE)=652.192 E(IMPR)=81.357 E(VDW )=672.548 E(ELEC)=-15310.454 | | E(HARM)=402.291 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=10.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11088.728 E(kin)=1378.081 temperature=100.680 | | Etotal =-12466.809 grad(E)=14.172 E(BOND)=574.108 E(ANGL)=455.455 | | E(DIHE)=649.293 E(IMPR)=84.021 E(VDW )=669.738 E(ELEC)=-15332.463 | | E(HARM)=419.992 E(CDIH)=2.066 E(NCS )=0.000 E(NOE )=10.981 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.551 E(kin)=52.249 temperature=3.817 | | Etotal =49.942 grad(E)=0.660 E(BOND)=43.724 E(ANGL)=22.636 | | E(DIHE)=1.987 E(IMPR)=1.739 E(VDW )=7.876 E(ELEC)=17.138 | | E(HARM)=10.097 E(CDIH)=0.382 E(NCS )=0.000 E(NOE )=1.013 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11120.321 E(kin)=1329.757 temperature=97.149 | | Etotal =-12450.078 grad(E)=14.057 E(BOND)=578.941 E(ANGL)=457.520 | | E(DIHE)=644.824 E(IMPR)=84.097 E(VDW )=676.173 E(ELEC)=-15313.760 | | E(HARM)=408.852 E(CDIH)=2.234 E(NCS )=0.000 E(NOE )=11.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=243.475 E(kin)=132.895 temperature=9.709 | | Etotal =180.791 grad(E)=1.608 E(BOND)=59.768 E(ANGL)=50.472 | | E(DIHE)=4.189 E(IMPR)=3.246 E(VDW )=27.212 E(ELEC)=73.669 | | E(HARM)=88.164 E(CDIH)=0.837 E(NCS )=0.000 E(NOE )=1.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.00909 -5.06748 -10.33789 velocity [A/ps] : 0.00459 0.00449 0.04291 ang. mom. [amu A/ps] : 22718.86855 -55986.34299 26169.70886 kin. ener. [Kcal/mol] : 0.51652 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 46.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 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> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1781 atoms have been selected out of 4592 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.00909 -5.06748 -10.33789 velocity [A/ps] : 0.02622 0.02436 0.00902 ang. mom. [amu A/ps] : -92071.36865 -20860.02925-138458.13615 kin. ener. [Kcal/mol] : 0.37381 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.00909 -5.06748 -10.33789 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)=-10083.605 E(kin)=2753.805 temperature=201.187 | | Etotal =-12837.411 grad(E)=14.299 E(BOND)=600.503 E(ANGL)=453.131 | | E(DIHE)=652.192 E(IMPR)=81.357 E(VDW )=672.548 E(ELEC)=-15310.454 | | E(HARM)=0.000 E(CDIH)=2.730 E(NCS )=0.000 E(NOE )=10.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442237 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442658 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8257.094 E(kin)=2564.770 temperature=187.377 | | Etotal =-10821.864 grad(E)=23.716 E(BOND)=1192.702 E(ANGL)=836.260 | | E(DIHE)=647.548 E(IMPR)=100.512 E(VDW )=621.229 E(ELEC)=-15077.985 | | E(HARM)=832.902 E(CDIH)=3.049 E(NCS )=0.000 E(NOE )=21.918 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8981.661 E(kin)=2438.635 temperature=178.162 | | Etotal =-11420.296 grad(E)=21.317 E(BOND)=971.366 E(ANGL)=733.563 | | E(DIHE)=651.060 E(IMPR)=90.176 E(VDW )=686.577 E(ELEC)=-15211.351 | | E(HARM)=637.999 E(CDIH)=3.848 E(NCS )=0.000 E(NOE )=16.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=586.565 E(kin)=165.893 temperature=12.120 | | Etotal =491.336 grad(E)=1.839 E(BOND)=99.467 E(ANGL)=86.052 | | E(DIHE)=2.279 E(IMPR)=5.803 E(VDW )=34.970 E(ELEC)=93.872 | | E(HARM)=283.223 E(CDIH)=1.219 E(NCS )=0.000 E(NOE )=2.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8412.594 E(kin)=2754.301 temperature=201.223 | | Etotal =-11166.894 grad(E)=23.413 E(BOND)=1032.116 E(ANGL)=830.374 | | E(DIHE)=642.027 E(IMPR)=97.410 E(VDW )=785.942 E(ELEC)=-15295.985 | | E(HARM)=717.071 E(CDIH)=3.861 E(NCS )=0.000 E(NOE )=20.290 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8312.514 E(kin)=2769.183 temperature=202.311 | | Etotal =-11081.697 grad(E)=22.802 E(BOND)=1062.877 E(ANGL)=817.569 | | E(DIHE)=642.470 E(IMPR)=98.886 E(VDW )=697.529 E(ELEC)=-15185.227 | | E(HARM)=763.481 E(CDIH)=4.359 E(NCS )=0.000 E(NOE )=16.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.777 E(kin)=92.312 temperature=6.744 | | Etotal =106.534 grad(E)=0.983 E(BOND)=66.386 E(ANGL)=50.596 | | E(DIHE)=1.447 E(IMPR)=2.145 E(VDW )=52.120 E(ELEC)=90.741 | | E(HARM)=22.081 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=3.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8647.088 E(kin)=2603.909 temperature=190.236 | | Etotal =-11250.997 grad(E)=22.060 E(BOND)=1017.121 E(ANGL)=775.566 | | E(DIHE)=646.765 E(IMPR)=94.531 E(VDW )=692.053 E(ELEC)=-15198.289 | | E(HARM)=700.740 E(CDIH)=4.104 E(NCS )=0.000 E(NOE )=16.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=534.242 E(kin)=212.923 temperature=15.556 | | Etotal =393.754 grad(E)=1.651 E(BOND)=96.146 E(ANGL)=82.139 | | E(DIHE)=4.700 E(IMPR)=6.173 E(VDW )=44.718 E(ELEC)=93.240 | | E(HARM)=210.446 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=2.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442085 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 441716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8277.317 E(kin)=2722.830 temperature=198.924 | | Etotal =-11000.147 grad(E)=22.661 E(BOND)=1041.259 E(ANGL)=795.479 | | E(DIHE)=654.619 E(IMPR)=88.172 E(VDW )=676.182 E(ELEC)=-15052.277 | | E(HARM)=776.877 E(CDIH)=5.872 E(NCS )=0.000 E(NOE )=13.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8382.278 E(kin)=2713.590 temperature=198.249 | | Etotal =-11095.867 grad(E)=22.607 E(BOND)=1044.923 E(ANGL)=795.372 | | E(DIHE)=642.650 E(IMPR)=91.650 E(VDW )=716.061 E(ELEC)=-15124.182 | | E(HARM)=718.773 E(CDIH)=4.199 E(NCS )=0.000 E(NOE )=14.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.702 E(kin)=77.881 temperature=5.690 | | Etotal =96.729 grad(E)=0.887 E(BOND)=61.610 E(ANGL)=40.292 | | E(DIHE)=5.127 E(IMPR)=5.033 E(VDW )=42.987 E(ELEC)=75.816 | | E(HARM)=33.135 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=2.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8558.818 E(kin)=2640.469 temperature=192.907 | | Etotal =-11199.287 grad(E)=22.242 E(BOND)=1026.388 E(ANGL)=782.168 | | E(DIHE)=645.393 E(IMPR)=93.571 E(VDW )=700.056 E(ELEC)=-15173.586 | | E(HARM)=706.751 E(CDIH)=4.136 E(NCS )=0.000 E(NOE )=15.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=454.484 E(kin)=186.867 temperature=13.652 | | Etotal =334.407 grad(E)=1.465 E(BOND)=87.176 E(ANGL)=71.597 | | E(DIHE)=5.221 E(IMPR)=5.974 E(VDW )=45.576 E(ELEC)=94.510 | | E(HARM)=173.099 E(CDIH)=1.127 E(NCS )=0.000 E(NOE )=2.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8396.662 E(kin)=2803.087 temperature=204.788 | | Etotal =-11199.748 grad(E)=21.961 E(BOND)=1028.234 E(ANGL)=746.046 | | E(DIHE)=649.716 E(IMPR)=88.594 E(VDW )=737.373 E(ELEC)=-15160.629 | | E(HARM)=693.987 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=14.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8323.945 E(kin)=2759.892 temperature=201.632 | | Etotal =-11083.837 grad(E)=22.752 E(BOND)=1055.307 E(ANGL)=794.938 | | E(DIHE)=653.811 E(IMPR)=89.258 E(VDW )=699.861 E(ELEC)=-15128.456 | | E(HARM)=731.856 E(CDIH)=3.869 E(NCS )=0.000 E(NOE )=15.718 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.917 E(kin)=55.890 temperature=4.083 | | Etotal =65.467 grad(E)=0.606 E(BOND)=39.087 E(ANGL)=30.409 | | E(DIHE)=2.457 E(IMPR)=3.332 E(VDW )=28.856 E(ELEC)=45.394 | | E(HARM)=19.098 E(CDIH)=1.153 E(NCS )=0.000 E(NOE )=1.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8500.100 E(kin)=2670.325 temperature=195.088 | | Etotal =-11170.424 grad(E)=22.370 E(BOND)=1033.618 E(ANGL)=785.360 | | E(DIHE)=647.498 E(IMPR)=92.493 E(VDW )=700.007 E(ELEC)=-15162.304 | | E(HARM)=713.027 E(CDIH)=4.069 E(NCS )=0.000 E(NOE )=15.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=406.835 E(kin)=172.176 temperature=12.579 | | Etotal =295.706 grad(E)=1.323 E(BOND)=78.984 E(ANGL)=64.081 | | E(DIHE)=5.936 E(IMPR)=5.747 E(VDW )=42.024 E(ELEC)=87.156 | | E(HARM)=150.605 E(CDIH)=1.139 E(NCS )=0.000 E(NOE )=2.623 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.00647 -5.06283 -10.33782 velocity [A/ps] : -0.00564 -0.05389 0.00434 ang. mom. [amu A/ps] : 61637.45470 -70127.47887 44355.14163 kin. ener. [Kcal/mol] : 0.81065 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 42.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 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> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1781 atoms have been selected out of 4592 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.00647 -5.06283 -10.33782 velocity [A/ps] : 0.01356 -0.03425 -0.00605 ang. mom. [amu A/ps] : 145256.68478 157155.16339 40534.02409 kin. ener. [Kcal/mol] : 0.38239 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.00647 -5.06283 -10.33782 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)=-7762.527 E(kin)=4131.209 temperature=301.817 | | Etotal =-11893.735 grad(E)=21.527 E(BOND)=1028.234 E(ANGL)=746.046 | | E(DIHE)=649.716 E(IMPR)=88.594 E(VDW )=737.373 E(ELEC)=-15160.629 | | E(HARM)=0.000 E(CDIH)=2.825 E(NCS )=0.000 E(NOE )=14.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442551 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5536.469 E(kin)=3957.734 temperature=289.144 | | Etotal =-9494.203 grad(E)=29.652 E(BOND)=1636.605 E(ANGL)=1143.613 | | E(DIHE)=650.824 E(IMPR)=102.046 E(VDW )=629.237 E(ELEC)=-14806.196 | | E(HARM)=1128.020 E(CDIH)=2.574 E(NCS )=0.000 E(NOE )=19.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6433.598 E(kin)=3742.358 temperature=273.409 | | Etotal =-10175.956 grad(E)=27.436 E(BOND)=1423.001 E(ANGL)=1043.754 | | E(DIHE)=650.243 E(IMPR)=95.237 E(VDW )=712.566 E(ELEC)=-15028.804 | | E(HARM)=901.694 E(CDIH)=6.285 E(NCS )=0.000 E(NOE )=20.068 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=737.768 E(kin)=199.980 temperature=14.610 | | Etotal =629.769 grad(E)=1.756 E(BOND)=117.381 E(ANGL)=102.319 | | E(DIHE)=1.446 E(IMPR)=5.663 E(VDW )=58.883 E(ELEC)=137.479 | | E(HARM)=387.044 E(CDIH)=2.598 E(NCS )=0.000 E(NOE )=1.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442866 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5517.583 E(kin)=4082.092 temperature=298.229 | | Etotal =-9599.675 grad(E)=30.066 E(BOND)=1533.806 E(ANGL)=1252.515 | | E(DIHE)=643.885 E(IMPR)=101.871 E(VDW )=817.856 E(ELEC)=-15051.999 | | E(HARM)=1074.157 E(CDIH)=8.935 E(NCS )=0.000 E(NOE )=19.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5524.407 E(kin)=4107.051 temperature=300.053 | | Etotal =-9631.458 grad(E)=29.108 E(BOND)=1556.537 E(ANGL)=1154.674 | | E(DIHE)=641.219 E(IMPR)=100.817 E(VDW )=721.215 E(ELEC)=-14915.661 | | E(HARM)=1083.829 E(CDIH)=6.037 E(NCS )=0.000 E(NOE )=19.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.533 E(kin)=88.946 temperature=6.498 | | Etotal =88.220 grad(E)=0.935 E(BOND)=53.511 E(ANGL)=63.072 | | E(DIHE)=3.491 E(IMPR)=1.376 E(VDW )=57.976 E(ELEC)=82.754 | | E(HARM)=11.750 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=4.413 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5979.003 E(kin)=3924.705 temperature=286.731 | | Etotal =-9903.707 grad(E)=28.272 E(BOND)=1489.769 E(ANGL)=1099.214 | | E(DIHE)=645.731 E(IMPR)=98.027 E(VDW )=716.891 E(ELEC)=-14972.233 | | E(HARM)=992.762 E(CDIH)=6.161 E(NCS )=0.000 E(NOE )=19.971 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=692.035 E(kin)=239.169 temperature=17.473 | | Etotal =525.657 grad(E)=1.636 E(BOND)=113.043 E(ANGL)=101.486 | | E(DIHE)=5.244 E(IMPR)=4.977 E(VDW )=58.591 E(ELEC)=126.786 | | E(HARM)=288.555 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=3.310 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442771 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5577.305 E(kin)=4092.928 temperature=299.021 | | Etotal =-9670.233 grad(E)=28.827 E(BOND)=1527.979 E(ANGL)=1133.885 | | E(DIHE)=655.025 E(IMPR)=103.166 E(VDW )=694.970 E(ELEC)=-14878.386 | | E(HARM)=1067.723 E(CDIH)=2.831 E(NCS )=0.000 E(NOE )=22.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5590.271 E(kin)=4115.337 temperature=300.658 | | Etotal =-9705.607 grad(E)=28.917 E(BOND)=1538.129 E(ANGL)=1126.017 | | E(DIHE)=645.441 E(IMPR)=100.395 E(VDW )=754.039 E(ELEC)=-14931.903 | | E(HARM)=1034.460 E(CDIH)=6.634 E(NCS )=0.000 E(NOE )=21.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.618 E(kin)=75.113 temperature=5.488 | | Etotal =71.949 grad(E)=0.587 E(BOND)=52.165 E(ANGL)=48.686 | | E(DIHE)=5.136 E(IMPR)=1.330 E(VDW )=35.657 E(ELEC)=55.656 | | E(HARM)=26.012 E(CDIH)=2.210 E(NCS )=0.000 E(NOE )=2.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5849.425 E(kin)=3988.249 temperature=291.373 | | Etotal =-9837.674 grad(E)=28.487 E(BOND)=1505.889 E(ANGL)=1108.149 | | E(DIHE)=645.634 E(IMPR)=98.816 E(VDW )=729.274 E(ELEC)=-14958.789 | | E(HARM)=1006.661 E(CDIH)=6.318 E(NCS )=0.000 E(NOE )=20.374 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=594.280 E(kin)=219.297 temperature=16.021 | | Etotal =441.199 grad(E)=1.411 E(BOND)=99.729 E(ANGL)=88.408 | | E(DIHE)=5.210 E(IMPR)=4.283 E(VDW )=54.946 E(ELEC)=110.047 | | E(HARM)=236.899 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=3.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442490 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442856 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5666.054 E(kin)=4198.388 temperature=306.725 | | Etotal =-9864.442 grad(E)=27.791 E(BOND)=1507.079 E(ANGL)=1100.936 | | E(DIHE)=661.963 E(IMPR)=97.675 E(VDW )=736.387 E(ELEC)=-14956.355 | | E(HARM)=961.224 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=21.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5597.468 E(kin)=4123.191 temperature=301.232 | | Etotal =-9720.659 grad(E)=28.884 E(BOND)=1537.266 E(ANGL)=1142.329 | | E(DIHE)=655.693 E(IMPR)=97.539 E(VDW )=706.021 E(ELEC)=-14927.057 | | E(HARM)=1041.584 E(CDIH)=5.377 E(NCS )=0.000 E(NOE )=20.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.290 E(kin)=58.546 temperature=4.277 | | Etotal =72.986 grad(E)=0.583 E(BOND)=46.176 E(ANGL)=38.322 | | E(DIHE)=5.110 E(IMPR)=2.361 E(VDW )=10.725 E(ELEC)=23.922 | | E(HARM)=42.536 E(CDIH)=2.318 E(NCS )=0.000 E(NOE )=3.136 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5786.436 E(kin)=4021.984 temperature=293.838 | | Etotal =-9808.420 grad(E)=28.586 E(BOND)=1513.733 E(ANGL)=1116.694 | | E(DIHE)=648.149 E(IMPR)=98.497 E(VDW )=723.461 E(ELEC)=-14950.856 | | E(HARM)=1015.392 E(CDIH)=6.083 E(NCS )=0.000 E(NOE )=20.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=526.428 E(kin)=200.847 temperature=14.673 | | Etotal =387.158 grad(E)=1.268 E(BOND)=90.428 E(ANGL)=80.301 | | E(DIHE)=6.772 E(IMPR)=3.932 E(VDW )=48.933 E(ELEC)=97.029 | | E(HARM)=206.814 E(CDIH)=2.474 E(NCS )=0.000 E(NOE )=3.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.00595 -5.06271 -10.33718 velocity [A/ps] : -0.00682 -0.00231 -0.01486 ang. mom. [amu A/ps] :-128228.68038 -32089.12847 94272.24967 kin. ener. [Kcal/mol] : 0.07477 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 38.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 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> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1781 atoms have been selected out of 4592 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.00595 -5.06271 -10.33718 velocity [A/ps] : 0.02360 0.03202 0.01440 ang. mom. [amu A/ps] :-230001.79253-161041.15188 -95484.29176 kin. ener. [Kcal/mol] : 0.49095 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.00595 -5.06271 -10.33718 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)=-5371.737 E(kin)=5453.928 temperature=398.453 | | Etotal =-10825.666 grad(E)=27.369 E(BOND)=1507.079 E(ANGL)=1100.936 | | E(DIHE)=661.963 E(IMPR)=97.675 E(VDW )=736.387 E(ELEC)=-14956.355 | | E(HARM)=0.000 E(CDIH)=5.564 E(NCS )=0.000 E(NOE )=21.085 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2735.375 E(kin)=5361.654 temperature=391.711 | | Etotal =-8097.029 grad(E)=34.143 E(BOND)=2025.058 E(ANGL)=1532.184 | | E(DIHE)=662.529 E(IMPR)=115.379 E(VDW )=583.658 E(ELEC)=-14506.422 | | E(HARM)=1456.725 E(CDIH)=4.988 E(NCS )=0.000 E(NOE )=28.871 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3854.751 E(kin)=5042.930 temperature=368.426 | | Etotal =-8897.681 grad(E)=32.175 E(BOND)=1844.290 E(ANGL)=1402.848 | | E(DIHE)=660.978 E(IMPR)=106.893 E(VDW )=736.088 E(ELEC)=-14803.803 | | E(HARM)=1124.181 E(CDIH)=6.581 E(NCS )=0.000 E(NOE )=24.263 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=865.645 E(kin)=204.558 temperature=14.945 | | Etotal =760.682 grad(E)=1.567 E(BOND)=126.925 E(ANGL)=109.887 | | E(DIHE)=2.201 E(IMPR)=8.600 E(VDW )=101.025 E(ELEC)=169.673 | | E(HARM)=489.880 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=5.479 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442676 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2768.163 E(kin)=5452.615 temperature=398.357 | | Etotal =-8220.777 grad(E)=34.744 E(BOND)=2024.956 E(ANGL)=1558.173 | | E(DIHE)=657.917 E(IMPR)=101.486 E(VDW )=744.021 E(ELEC)=-14695.072 | | E(HARM)=1350.509 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=23.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2719.151 E(kin)=5485.061 temperature=400.727 | | Etotal =-8204.212 grad(E)=33.942 E(BOND)=2012.370 E(ANGL)=1500.991 | | E(DIHE)=654.451 E(IMPR)=107.451 E(VDW )=706.612 E(ELEC)=-14569.014 | | E(HARM)=1348.512 E(CDIH)=8.624 E(NCS )=0.000 E(NOE )=25.792 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.186 E(kin)=64.708 temperature=4.727 | | Etotal =68.631 grad(E)=0.566 E(BOND)=49.685 E(ANGL)=51.486 | | E(DIHE)=6.419 E(IMPR)=4.974 E(VDW )=55.491 E(ELEC)=58.168 | | E(HARM)=31.576 E(CDIH)=2.931 E(NCS )=0.000 E(NOE )=3.235 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3286.951 E(kin)=5263.995 temperature=384.576 | | Etotal =-8550.946 grad(E)=33.059 E(BOND)=1928.330 E(ANGL)=1451.919 | | E(DIHE)=657.715 E(IMPR)=107.172 E(VDW )=721.350 E(ELEC)=-14686.408 | | E(HARM)=1236.347 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=25.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=834.975 E(kin)=268.115 temperature=19.588 | | Etotal =641.793 grad(E)=1.473 E(BOND)=127.875 E(ANGL)=98.848 | | E(DIHE)=5.803 E(IMPR)=7.031 E(VDW )=82.824 E(ELEC)=172.823 | | E(HARM)=364.789 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=4.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 443233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2782.515 E(kin)=5491.421 temperature=401.192 | | Etotal =-8273.936 grad(E)=33.878 E(BOND)=1981.061 E(ANGL)=1482.102 | | E(DIHE)=652.666 E(IMPR)=102.502 E(VDW )=671.961 E(ELEC)=-14525.360 | | E(HARM)=1335.482 E(CDIH)=4.036 E(NCS )=0.000 E(NOE )=21.615 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2794.515 E(kin)=5476.807 temperature=400.124 | | Etotal =-8271.322 grad(E)=33.828 E(BOND)=1996.095 E(ANGL)=1498.606 | | E(DIHE)=649.759 E(IMPR)=100.142 E(VDW )=732.090 E(ELEC)=-14598.685 | | E(HARM)=1323.445 E(CDIH)=6.511 E(NCS )=0.000 E(NOE )=20.715 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.486 E(kin)=72.958 temperature=5.330 | | Etotal =74.254 grad(E)=0.708 E(BOND)=47.926 E(ANGL)=50.517 | | E(DIHE)=2.740 E(IMPR)=2.466 E(VDW )=33.826 E(ELEC)=44.670 | | E(HARM)=19.331 E(CDIH)=2.562 E(NCS )=0.000 E(NOE )=4.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3122.806 E(kin)=5334.933 temperature=389.759 | | Etotal =-8457.738 grad(E)=33.315 E(BOND)=1950.918 E(ANGL)=1467.482 | | E(DIHE)=655.063 E(IMPR)=104.828 E(VDW )=724.930 E(ELEC)=-14657.167 | | E(HARM)=1265.379 E(CDIH)=7.239 E(NCS )=0.000 E(NOE )=23.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=720.271 E(kin)=244.463 temperature=17.860 | | Etotal =542.045 grad(E)=1.321 E(BOND)=112.638 E(ANGL)=88.594 | | E(DIHE)=6.246 E(IMPR)=6.780 E(VDW )=70.571 E(ELEC)=149.288 | | E(HARM)=300.873 E(CDIH)=2.847 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442891 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2930.671 E(kin)=5624.166 temperature=410.890 | | Etotal =-8554.837 grad(E)=32.725 E(BOND)=1889.464 E(ANGL)=1421.957 | | E(DIHE)=674.803 E(IMPR)=108.403 E(VDW )=757.912 E(ELEC)=-14684.709 | | E(HARM)=1244.770 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=24.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2847.519 E(kin)=5502.051 temperature=401.968 | | Etotal =-8349.571 grad(E)=33.688 E(BOND)=1984.786 E(ANGL)=1475.995 | | E(DIHE)=666.099 E(IMPR)=109.711 E(VDW )=719.595 E(ELEC)=-14638.474 | | E(HARM)=1297.945 E(CDIH)=7.690 E(NCS )=0.000 E(NOE )=27.084 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.515 E(kin)=42.442 temperature=3.101 | | Etotal =62.671 grad(E)=0.401 E(BOND)=37.955 E(ANGL)=43.113 | | E(DIHE)=5.363 E(IMPR)=2.947 E(VDW )=19.511 E(ELEC)=56.833 | | E(HARM)=23.828 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=4.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3053.984 E(kin)=5376.712 temperature=392.811 | | Etotal =-8430.697 grad(E)=33.408 E(BOND)=1959.385 E(ANGL)=1469.610 | | E(DIHE)=657.822 E(IMPR)=106.049 E(VDW )=723.596 E(ELEC)=-14652.494 | | E(HARM)=1273.521 E(CDIH)=7.351 E(NCS )=0.000 E(NOE )=24.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=635.337 E(kin)=224.741 temperature=16.419 | | Etotal =472.795 grad(E)=1.172 E(BOND)=100.453 E(ANGL)=79.781 | | E(DIHE)=7.700 E(IMPR)=6.412 E(VDW )=61.933 E(ELEC)=132.621 | | E(HARM)=261.216 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=5.086 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -8.00290 -5.05762 -10.33964 velocity [A/ps] : 0.02822 -0.01733 -0.02746 ang. mom. [amu A/ps] : 100291.20432-229438.25465 -11885.03233 kin. ener. [Kcal/mol] : 0.50789 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 34.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 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> vector do (harm = $kharm) (not name h* and not resname ANI) SELRPN: 1781 atoms have been selected out of 4592 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> {time step was 3 fs} DYNAmics> nstep=$mdsteps.heat timest=0.003{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -8.00290 -5.05762 -10.33964 velocity [A/ps] : 0.01366 -0.00282 -0.04209 ang. mom. [amu A/ps] : 81908.22166 -11143.39679 240185.43593 kin. ener. [Kcal/mol] : 0.53950 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -8.00290 -5.05762 -10.33964 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)=-2964.628 E(kin)=6834.979 temperature=499.349 | | Etotal =-9799.607 grad(E)=32.208 E(BOND)=1889.464 E(ANGL)=1421.957 | | E(DIHE)=674.803 E(IMPR)=108.403 E(VDW )=757.912 E(ELEC)=-14684.709 | | E(HARM)=0.000 E(CDIH)=7.861 E(NCS )=0.000 E(NOE )=24.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 442858 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442853 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=134.665 E(kin)=6704.726 temperature=489.833 | | Etotal =-6570.062 grad(E)=38.657 E(BOND)=2503.166 E(ANGL)=1854.149 | | E(DIHE)=658.493 E(IMPR)=116.298 E(VDW )=587.973 E(ELEC)=-14179.839 | | E(HARM)=1844.915 E(CDIH)=8.180 E(NCS )=0.000 E(NOE )=36.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1255.247 E(kin)=6334.965 temperature=462.819 | | Etotal =-7590.212 grad(E)=36.544 E(BOND)=2269.713 E(ANGL)=1701.518 | | E(DIHE)=666.437 E(IMPR)=113.052 E(VDW )=739.715 E(ELEC)=-14491.987 | | E(HARM)=1372.976 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=27.960 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1045.243 E(kin)=229.722 temperature=16.783 | | Etotal =960.969 grad(E)=1.595 E(BOND)=156.943 E(ANGL)=125.982 | | E(DIHE)=5.156 E(IMPR)=4.097 E(VDW )=90.403 E(ELEC)=182.265 | | E(HARM)=630.549 E(CDIH)=3.652 E(NCS )=0.000 E(NOE )=3.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 443053 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443452 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443695 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-36.242 E(kin)=6769.731 temperature=494.582 | | Etotal =-6805.973 grad(E)=38.842 E(BOND)=2482.293 E(ANGL)=1921.254 | | E(DIHE)=657.702 E(IMPR)=111.192 E(VDW )=829.835 E(ELEC)=-14455.065 | | E(HARM)=1612.245 E(CDIH)=9.507 E(NCS )=0.000 E(NOE )=25.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=82.333 E(kin)=6874.936 temperature=502.268 | | Etotal =-6792.603 grad(E)=38.402 E(BOND)=2472.553 E(ANGL)=1853.206 | | E(DIHE)=654.574 E(IMPR)=111.659 E(VDW )=661.237 E(ELEC)=-14259.196 | | E(HARM)=1675.474 E(CDIH)=9.330 E(NCS )=0.000 E(NOE )=28.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=76.343 E(kin)=83.221 temperature=6.080 | | Etotal =115.817 grad(E)=0.657 E(BOND)=61.645 E(ANGL)=61.303 | | E(DIHE)=4.065 E(IMPR)=3.552 E(VDW )=83.646 E(ELEC)=76.686 | | E(HARM)=66.687 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=5.378 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-586.457 E(kin)=6604.951 temperature=482.544 | | Etotal =-7191.408 grad(E)=37.473 E(BOND)=2371.133 E(ANGL)=1777.362 | | E(DIHE)=660.505 E(IMPR)=112.356 E(VDW )=700.476 E(ELEC)=-14375.592 | | E(HARM)=1524.225 E(CDIH)=9.867 E(NCS )=0.000 E(NOE )=28.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=998.229 E(kin)=320.532 temperature=23.417 | | Etotal =792.138 grad(E)=1.533 E(BOND)=156.530 E(ANGL)=124.768 | | E(DIHE)=7.533 E(IMPR)=3.897 E(VDW )=95.522 E(ELEC)=181.930 | | E(HARM)=473.176 E(CDIH)=3.134 E(NCS )=0.000 E(NOE )=4.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 443805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443816 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=22.560 E(kin)=6869.364 temperature=501.861 | | Etotal =-6846.803 grad(E)=37.740 E(BOND)=2407.535 E(ANGL)=1841.617 | | E(DIHE)=664.242 E(IMPR)=113.419 E(VDW )=693.449 E(ELEC)=-14164.265 | | E(HARM)=1560.496 E(CDIH)=10.626 E(NCS )=0.000 E(NOE )=26.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-29.541 E(kin)=6834.405 temperature=499.307 | | Etotal =-6863.946 grad(E)=38.200 E(BOND)=2443.116 E(ANGL)=1835.718 | | E(DIHE)=660.059 E(IMPR)=111.980 E(VDW )=748.611 E(ELEC)=-14293.448 | | E(HARM)=1593.583 E(CDIH)=10.200 E(NCS )=0.000 E(NOE )=26.236 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.769 E(kin)=65.043 temperature=4.752 | | Etotal =76.009 grad(E)=0.563 E(BOND)=41.746 E(ANGL)=48.853 | | E(DIHE)=2.829 E(IMPR)=3.445 E(VDW )=60.138 E(ELEC)=115.059 | | E(HARM)=17.658 E(CDIH)=3.325 E(NCS )=0.000 E(NOE )=4.660 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-400.818 E(kin)=6681.436 temperature=488.132 | | Etotal =-7082.254 grad(E)=37.715 E(BOND)=2395.127 E(ANGL)=1796.814 | | E(DIHE)=660.356 E(IMPR)=112.231 E(VDW )=716.521 E(ELEC)=-14348.210 | | E(HARM)=1547.344 E(CDIH)=9.978 E(NCS )=0.000 E(NOE )=27.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=856.511 E(kin)=285.664 temperature=20.870 | | Etotal =666.391 grad(E)=1.338 E(BOND)=134.413 E(ANGL)=109.226 | | E(DIHE)=6.367 E(IMPR)=3.757 E(VDW )=88.337 E(ELEC)=167.266 | | E(HARM)=387.862 E(CDIH)=3.203 E(NCS )=0.000 E(NOE )=4.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 443195 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443000 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 442885 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-96.030 E(kin)=6974.396 temperature=509.535 | | Etotal =-7070.425 grad(E)=37.718 E(BOND)=2364.448 E(ANGL)=1801.645 | | E(DIHE)=685.565 E(IMPR)=108.615 E(VDW )=734.345 E(ELEC)=-14365.873 | | E(HARM)=1565.290 E(CDIH)=11.044 E(NCS )=0.000 E(NOE )=24.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-38.251 E(kin)=6866.772 temperature=501.672 | | Etotal =-6905.024 grad(E)=38.295 E(BOND)=2445.371 E(ANGL)=1835.418 | | E(DIHE)=676.404 E(IMPR)=114.469 E(VDW )=689.775 E(ELEC)=-14299.796 | | E(HARM)=1593.154 E(CDIH)=12.029 E(NCS )=0.000 E(NOE )=28.152 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.777 E(kin)=67.458 temperature=4.928 | | Etotal =79.536 grad(E)=0.466 E(BOND)=61.131 E(ANGL)=46.648 | | E(DIHE)=4.928 E(IMPR)=2.701 E(VDW )=17.082 E(ELEC)=81.361 | | E(HARM)=37.641 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=3.893 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-310.176 E(kin)=6727.770 temperature=491.517 | | Etotal =-7037.946 grad(E)=37.860 E(BOND)=2407.688 E(ANGL)=1806.465 | | E(DIHE)=664.368 E(IMPR)=112.790 E(VDW )=709.835 E(ELEC)=-14336.107 | | E(HARM)=1558.797 E(CDIH)=10.491 E(NCS )=0.000 E(NOE )=27.727 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=758.553 E(kin)=262.262 temperature=19.160 | | Etotal =583.548 grad(E)=1.208 E(BOND)=122.301 E(ANGL)=98.849 | | E(DIHE)=9.207 E(IMPR)=3.653 E(VDW )=77.844 E(ELEC)=151.914 | | E(HARM)=337.009 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=4.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : -0.09128 0.02876 0.00386 ang. mom. [amu A/ps] : 65739.09185-162147.36464 134690.95882 kin. ener. [Kcal/mol] : 2.51691 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) EVALUATE: symbol $KHARM set to 30.0000 (real) X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> end loop heat X-PLOR> for $bath in (100 200 300 400 500 ) loop heat X-PLOR> vector do (harm = $kharm) (not name h* and not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> {time step was 3 fs} X-PLOR> nstep=$mdsteps.heat timest=0.003{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> evaluate ($kharm = max(0, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4592 SELRPN: 0 atoms have been selected out of 4592 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> nstep=$mdsteps.hot timest=0.004 {ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> !trajectory=1xxx_hot.dat nsavc=5 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : 0.03579 -0.09049 0.00154 ang. mom. [amu A/ps] : 64527.68946 103066.30442 5702.84407 kin. ener. [Kcal/mol] : 2.59875 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12001 exclusions, 4145 interactions(1-4) and 7856 GB exclusions NBONDS: found 442698 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-491.696 E(kin)=6772.889 temperature=494.813 | | Etotal =-7264.585 grad(E)=37.267 E(BOND)=2364.448 E(ANGL)=1801.645 | | E(DIHE)=2056.696 E(IMPR)=108.615 E(VDW )=734.345 E(ELEC)=-14365.873 | | E(HARM)=0.000 E(CDIH)=11.044 E(NCS )=0.000 E(NOE )=24.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 443121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 443946 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 444410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-346.464 E(kin)=6839.007 temperature=499.644 | | Etotal =-7185.471 grad(E)=37.493 E(BOND)=2316.763 E(ANGL)=2013.958 | | E(DIHE)=1650.424 E(IMPR)=137.355 E(VDW )=438.104 E(ELEC)=-13786.402 | | E(HARM)=0.000 E(CDIH)=11.205 E(NCS )=0.000 E(NOE )=33.123 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-316.152 E(kin)=6827.681 temperature=498.816 | | Etotal =-7143.833 grad(E)=37.108 E(BOND)=2339.263 E(ANGL)=1927.766 | | E(DIHE)=1832.961 E(IMPR)=128.958 E(VDW )=685.336 E(ELEC)=-14099.693 | | E(HARM)=0.000 E(CDIH)=12.942 E(NCS )=0.000 E(NOE )=28.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=101.359 E(kin)=79.854 temperature=5.834 | | Etotal =107.159 grad(E)=0.294 E(BOND)=63.968 E(ANGL)=56.639 | | E(DIHE)=109.164 E(IMPR)=8.505 E(VDW )=144.883 E(ELEC)=224.617 | | E(HARM)=0.000 E(CDIH)=4.313 E(NCS )=0.000 E(NOE )=4.511 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 445135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 445591 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 446299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 447245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 448045 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-535.887 E(kin)=6879.744 temperature=502.620 | | Etotal =-7415.631 grad(E)=37.162 E(BOND)=2197.087 E(ANGL)=2048.810 | | E(DIHE)=1681.114 E(IMPR)=141.799 E(VDW )=342.965 E(ELEC)=-13895.133 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=60.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-459.389 E(kin)=6868.295 temperature=501.783 | | Etotal =-7327.684 grad(E)=36.961 E(BOND)=2298.088 E(ANGL)=2004.489 | | E(DIHE)=1649.758 E(IMPR)=145.063 E(VDW )=321.400 E(ELEC)=-13808.278 | | E(HARM)=0.000 E(CDIH)=13.549 E(NCS )=0.000 E(NOE )=48.248 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.998 E(kin)=58.872 temperature=4.301 | | Etotal =80.757 grad(E)=0.468 E(BOND)=56.838 E(ANGL)=43.452 | | E(DIHE)=13.729 E(IMPR)=4.798 E(VDW )=51.810 E(ELEC)=54.512 | | E(HARM)=0.000 E(CDIH)=3.705 E(NCS )=0.000 E(NOE )=10.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-387.771 E(kin)=6847.988 temperature=500.300 | | Etotal =-7235.759 grad(E)=37.034 E(BOND)=2318.676 E(ANGL)=1966.127 | | E(DIHE)=1741.359 E(IMPR)=137.011 E(VDW )=503.368 E(ELEC)=-13953.985 | | E(HARM)=0.000 E(CDIH)=13.245 E(NCS )=0.000 E(NOE )=38.441 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=110.120 E(kin)=73.032 temperature=5.336 | | Etotal =132.109 grad(E)=0.397 E(BOND)=63.915 E(ANGL)=63.401 | | E(DIHE)=120.181 E(IMPR)=10.608 E(VDW )=212.015 E(ELEC)=218.958 | | E(HARM)=0.000 E(CDIH)=4.032 E(NCS )=0.000 E(NOE )=12.762 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 449159 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 450203 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 451223 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 452566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 454002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-912.966 E(kin)=6866.351 temperature=501.641 | | Etotal =-7779.317 grad(E)=36.950 E(BOND)=2161.934 E(ANGL)=2057.784 | | E(DIHE)=1636.638 E(IMPR)=147.812 E(VDW )=541.205 E(ELEC)=-14397.344 | | E(HARM)=0.000 E(CDIH)=17.757 E(NCS )=0.000 E(NOE )=54.897 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-689.749 E(kin)=6891.898 temperature=503.508 | | Etotal =-7581.647 grad(E)=36.568 E(BOND)=2262.657 E(ANGL)=2008.476 | | E(DIHE)=1661.063 E(IMPR)=142.065 E(VDW )=493.888 E(ELEC)=-14214.051 | | E(HARM)=0.000 E(CDIH)=12.030 E(NCS )=0.000 E(NOE )=52.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=104.770 E(kin)=60.764 temperature=4.439 | | Etotal =137.634 grad(E)=0.465 E(BOND)=59.093 E(ANGL)=39.535 | | E(DIHE)=10.012 E(IMPR)=5.123 E(VDW )=73.250 E(ELEC)=159.798 | | E(HARM)=0.000 E(CDIH)=3.594 E(NCS )=0.000 E(NOE )=4.829 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-488.430 E(kin)=6862.625 temperature=501.369 | | Etotal =-7351.055 grad(E)=36.879 E(BOND)=2300.003 E(ANGL)=1980.243 | | E(DIHE)=1714.594 E(IMPR)=138.695 E(VDW )=500.208 E(ELEC)=-14040.674 | | E(HARM)=0.000 E(CDIH)=12.840 E(NCS )=0.000 E(NOE )=43.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=178.907 E(kin)=72.215 temperature=5.276 | | Etotal =211.035 grad(E)=0.475 E(BOND)=67.711 E(ANGL)=59.994 | | E(DIHE)=105.334 E(IMPR)=9.457 E(VDW )=178.256 E(ELEC)=235.592 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=12.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 455396 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 456656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 458006 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 459597 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1091.176 E(kin)=6894.368 temperature=503.688 | | Etotal =-7985.544 grad(E)=36.226 E(BOND)=2136.858 E(ANGL)=2038.064 | | E(DIHE)=1590.053 E(IMPR)=167.993 E(VDW )=620.209 E(ELEC)=-14600.872 | | E(HARM)=0.000 E(CDIH)=14.105 E(NCS )=0.000 E(NOE )=48.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1036.114 E(kin)=6865.177 temperature=501.556 | | Etotal =-7901.292 grad(E)=36.200 E(BOND)=2224.451 E(ANGL)=2027.285 | | E(DIHE)=1609.830 E(IMPR)=161.062 E(VDW )=589.287 E(ELEC)=-14584.189 | | E(HARM)=0.000 E(CDIH)=15.376 E(NCS )=0.000 E(NOE )=55.606 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=57.002 E(kin)=58.962 temperature=4.308 | | Etotal =77.945 grad(E)=0.502 E(BOND)=55.974 E(ANGL)=40.425 | | E(DIHE)=16.501 E(IMPR)=3.135 E(VDW )=38.907 E(ELEC)=77.666 | | E(HARM)=0.000 E(CDIH)=5.378 E(NCS )=0.000 E(NOE )=7.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-625.351 E(kin)=6863.263 temperature=501.416 | | Etotal =-7488.614 grad(E)=36.709 E(BOND)=2281.115 E(ANGL)=1992.004 | | E(DIHE)=1688.403 E(IMPR)=144.287 E(VDW )=522.478 E(ELEC)=-14176.553 | | E(HARM)=0.000 E(CDIH)=13.474 E(NCS )=0.000 E(NOE )=46.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=284.711 E(kin)=69.149 temperature=5.052 | | Etotal =302.801 grad(E)=0.565 E(BOND)=72.747 E(ANGL)=59.355 | | E(DIHE)=102.212 E(IMPR)=12.781 E(VDW )=160.305 E(ELEC)=313.886 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=12.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 461361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 462981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 464992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 466867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1354.788 E(kin)=6901.006 temperature=504.173 | | Etotal =-8255.794 grad(E)=35.735 E(BOND)=2147.546 E(ANGL)=2007.415 | | E(DIHE)=1567.775 E(IMPR)=174.879 E(VDW )=486.257 E(ELEC)=-14708.380 | | E(HARM)=0.000 E(CDIH)=13.648 E(NCS )=0.000 E(NOE )=55.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1218.108 E(kin)=6876.008 temperature=502.347 | | Etotal =-8094.116 grad(E)=36.009 E(BOND)=2198.216 E(ANGL)=2045.923 | | E(DIHE)=1583.325 E(IMPR)=167.439 E(VDW )=562.139 E(ELEC)=-14713.961 | | E(HARM)=0.000 E(CDIH)=15.765 E(NCS )=0.000 E(NOE )=47.037 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=58.485 E(kin)=41.763 temperature=3.051 | | Etotal =78.617 grad(E)=0.350 E(BOND)=55.309 E(ANGL)=34.033 | | E(DIHE)=6.539 E(IMPR)=5.562 E(VDW )=42.678 E(ELEC)=39.191 | | E(HARM)=0.000 E(CDIH)=4.250 E(NCS )=0.000 E(NOE )=4.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-743.902 E(kin)=6865.812 temperature=501.602 | | Etotal =-7609.714 grad(E)=36.569 E(BOND)=2264.535 E(ANGL)=2002.788 | | E(DIHE)=1667.387 E(IMPR)=148.917 E(VDW )=530.410 E(ELEC)=-14284.034 | | E(HARM)=0.000 E(CDIH)=13.932 E(NCS )=0.000 E(NOE )=46.350 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=348.927 E(kin)=64.808 temperature=4.735 | | Etotal =365.032 grad(E)=0.598 E(BOND)=77.104 E(ANGL)=59.289 | | E(DIHE)=100.663 E(IMPR)=14.921 E(VDW )=145.513 E(ELEC)=354.028 | | E(HARM)=0.000 E(CDIH)=4.526 E(NCS )=0.000 E(NOE )=11.621 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 468386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 470004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 472118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 474137 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 476038 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1463.428 E(kin)=6824.594 temperature=498.591 | | Etotal =-8288.022 grad(E)=35.644 E(BOND)=2162.352 E(ANGL)=2011.108 | | E(DIHE)=1560.124 E(IMPR)=172.230 E(VDW )=525.143 E(ELEC)=-14792.098 | | E(HARM)=0.000 E(CDIH)=17.837 E(NCS )=0.000 E(NOE )=55.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1426.165 E(kin)=6854.762 temperature=500.795 | | Etotal =-8280.927 grad(E)=35.635 E(BOND)=2167.358 E(ANGL)=2025.320 | | E(DIHE)=1570.350 E(IMPR)=170.892 E(VDW )=519.262 E(ELEC)=-14803.345 | | E(HARM)=0.000 E(CDIH)=14.228 E(NCS )=0.000 E(NOE )=55.008 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.950 E(kin)=38.007 temperature=2.777 | | Etotal =37.947 grad(E)=0.252 E(BOND)=41.054 E(ANGL)=35.491 | | E(DIHE)=11.504 E(IMPR)=6.163 E(VDW )=30.527 E(ELEC)=36.934 | | E(HARM)=0.000 E(CDIH)=3.973 E(NCS )=0.000 E(NOE )=4.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-857.613 E(kin)=6863.970 temperature=501.467 | | Etotal =-7721.583 grad(E)=36.413 E(BOND)=2248.339 E(ANGL)=2006.543 | | E(DIHE)=1651.214 E(IMPR)=152.580 E(VDW )=528.552 E(ELEC)=-14370.586 | | E(HARM)=0.000 E(CDIH)=13.982 E(NCS )=0.000 E(NOE )=47.793 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=407.654 E(kin)=61.301 temperature=4.478 | | Etotal =416.957 grad(E)=0.656 E(BOND)=80.912 E(ANGL)=56.655 | | E(DIHE)=98.864 E(IMPR)=16.091 E(VDW )=133.483 E(ELEC)=377.002 | | E(HARM)=0.000 E(CDIH)=4.440 E(NCS )=0.000 E(NOE )=11.268 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 477915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 479859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 481622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1629.110 E(kin)=6787.052 temperature=495.848 | | Etotal =-8416.163 grad(E)=35.441 E(BOND)=2141.000 E(ANGL)=2029.704 | | E(DIHE)=1538.266 E(IMPR)=171.279 E(VDW )=585.879 E(ELEC)=-14952.868 | | E(HARM)=0.000 E(CDIH)=16.563 E(NCS )=0.000 E(NOE )=54.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1566.524 E(kin)=6863.224 temperature=501.413 | | Etotal =-8429.748 grad(E)=35.486 E(BOND)=2142.377 E(ANGL)=2009.464 | | E(DIHE)=1543.089 E(IMPR)=177.898 E(VDW )=524.899 E(ELEC)=-14895.048 | | E(HARM)=0.000 E(CDIH)=13.519 E(NCS )=0.000 E(NOE )=54.053 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=65.263 E(kin)=31.975 temperature=2.336 | | Etotal =63.088 grad(E)=0.236 E(BOND)=48.111 E(ANGL)=22.570 | | E(DIHE)=5.991 E(IMPR)=2.819 E(VDW )=29.581 E(ELEC)=64.557 | | E(HARM)=0.000 E(CDIH)=3.862 E(NCS )=0.000 E(NOE )=6.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-958.886 E(kin)=6863.864 temperature=501.460 | | Etotal =-7822.750 grad(E)=36.281 E(BOND)=2233.202 E(ANGL)=2006.960 | | E(DIHE)=1635.768 E(IMPR)=156.197 E(VDW )=528.030 E(ELEC)=-14445.509 | | E(HARM)=0.000 E(CDIH)=13.916 E(NCS )=0.000 E(NOE )=48.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=452.313 E(kin)=58.026 temperature=4.239 | | Etotal =459.340 grad(E)=0.694 E(BOND)=85.539 E(ANGL)=53.151 | | E(DIHE)=99.068 E(IMPR)=17.365 E(VDW )=124.092 E(ELEC)=395.098 | | E(HARM)=0.000 E(CDIH)=4.365 E(NCS )=0.000 E(NOE )=10.952 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 485674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491256 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493376 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1742.812 E(kin)=6856.723 temperature=500.938 | | Etotal =-8599.535 grad(E)=35.068 E(BOND)=2141.005 E(ANGL)=2016.009 | | E(DIHE)=1564.516 E(IMPR)=174.663 E(VDW )=562.365 E(ELEC)=-15103.008 | | E(HARM)=0.000 E(CDIH)=12.328 E(NCS )=0.000 E(NOE )=32.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1654.613 E(kin)=6859.364 temperature=501.131 | | Etotal =-8513.977 grad(E)=35.376 E(BOND)=2141.307 E(ANGL)=1984.006 | | E(DIHE)=1550.894 E(IMPR)=163.786 E(VDW )=612.856 E(ELEC)=-15031.723 | | E(HARM)=0.000 E(CDIH)=12.302 E(NCS )=0.000 E(NOE )=52.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=54.087 E(kin)=35.773 temperature=2.614 | | Etotal =67.827 grad(E)=0.156 E(BOND)=37.940 E(ANGL)=27.000 | | E(DIHE)=11.298 E(IMPR)=4.396 E(VDW )=14.295 E(ELEC)=66.840 | | E(HARM)=0.000 E(CDIH)=4.025 E(NCS )=0.000 E(NOE )=13.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-1045.852 E(kin)=6863.301 temperature=501.418 | | Etotal =-7909.153 grad(E)=36.168 E(BOND)=2221.715 E(ANGL)=2004.091 | | E(DIHE)=1625.159 E(IMPR)=157.145 E(VDW )=538.633 E(ELEC)=-14518.786 | | E(HARM)=0.000 E(CDIH)=13.714 E(NCS )=0.000 E(NOE )=49.176 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=481.997 E(kin)=55.753 temperature=4.073 | | Etotal =487.292 grad(E)=0.717 E(BOND)=86.637 E(ANGL)=51.193 | | E(DIHE)=96.910 E(IMPR)=16.510 E(VDW )=119.527 E(ELEC)=418.012 | | E(HARM)=0.000 E(CDIH)=4.357 E(NCS )=0.000 E(NOE )=11.341 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 494951 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 496588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 499874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 501749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1893.263 E(kin)=6931.576 temperature=506.406 | | Etotal =-8824.840 grad(E)=34.662 E(BOND)=2094.929 E(ANGL)=1938.385 | | E(DIHE)=1559.949 E(IMPR)=174.064 E(VDW )=537.969 E(ELEC)=-15192.513 | | E(HARM)=0.000 E(CDIH)=11.353 E(NCS )=0.000 E(NOE )=51.025 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1815.715 E(kin)=6864.448 temperature=501.502 | | Etotal =-8680.163 grad(E)=35.128 E(BOND)=2109.322 E(ANGL)=1959.580 | | E(DIHE)=1556.914 E(IMPR)=168.293 E(VDW )=555.138 E(ELEC)=-15083.501 | | E(HARM)=0.000 E(CDIH)=13.358 E(NCS )=0.000 E(NOE )=40.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.822 E(kin)=35.767 temperature=2.613 | | Etotal =60.044 grad(E)=0.252 E(BOND)=45.675 E(ANGL)=29.361 | | E(DIHE)=5.873 E(IMPR)=3.570 E(VDW )=27.127 E(ELEC)=65.987 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=7.305 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 450 steps ----------------------------- | E(kin)+E(total)=-1131.392 E(kin)=6863.429 temperature=501.428 | | Etotal =-7994.821 grad(E)=36.052 E(BOND)=2209.227 E(ANGL)=1999.145 | | E(DIHE)=1617.576 E(IMPR)=158.384 E(VDW )=540.467 E(ELEC)=-14581.532 | | E(HARM)=0.000 E(CDIH)=13.674 E(NCS )=0.000 E(NOE )=48.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=515.062 E(kin)=53.901 temperature=3.938 | | Etotal =519.790 grad(E)=0.756 E(BOND)=90.285 E(ANGL)=51.195 | | E(DIHE)=93.871 E(IMPR)=15.999 E(VDW )=113.172 E(ELEC)=432.781 | | E(HARM)=0.000 E(CDIH)=4.282 E(NCS )=0.000 E(NOE )=11.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 502992 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 504922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2003.147 E(kin)=6847.093 temperature=500.234 | | Etotal =-8850.240 grad(E)=34.539 E(BOND)=2080.693 E(ANGL)=1984.644 | | E(DIHE)=1536.719 E(IMPR)=194.988 E(VDW )=365.513 E(ELEC)=-15070.026 | | E(HARM)=0.000 E(CDIH)=16.686 E(NCS )=0.000 E(NOE )=40.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1941.218 E(kin)=6855.281 temperature=500.833 | | Etotal =-8796.499 grad(E)=34.977 E(BOND)=2090.021 E(ANGL)=1963.252 | | E(DIHE)=1559.403 E(IMPR)=190.276 E(VDW )=479.221 E(ELEC)=-15142.894 | | E(HARM)=0.000 E(CDIH)=13.724 E(NCS )=0.000 E(NOE )=50.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.081 E(kin)=35.746 temperature=2.612 | | Etotal =47.543 grad(E)=0.238 E(BOND)=56.849 E(ANGL)=17.804 | | E(DIHE)=14.385 E(IMPR)=9.328 E(VDW )=81.710 E(ELEC)=76.499 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=6.619 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 500 steps ----------------------------- | E(kin)+E(total)=-1212.375 E(kin)=6862.614 temperature=501.368 | | Etotal =-8074.989 grad(E)=35.945 E(BOND)=2197.306 E(ANGL)=1995.556 | | E(DIHE)=1611.759 E(IMPR)=161.573 E(VDW )=534.342 E(ELEC)=-14637.668 | | E(HARM)=0.000 E(CDIH)=13.679 E(NCS )=0.000 E(NOE )=48.464 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=545.778 E(kin)=52.426 temperature=3.830 | | Etotal =548.846 grad(E)=0.790 E(BOND)=94.543 E(ANGL)=50.065 | | E(DIHE)=90.862 E(IMPR)=18.183 E(VDW )=111.948 E(ELEC)=444.428 | | E(HARM)=0.000 E(CDIH)=4.333 E(NCS )=0.000 E(NOE )=10.928 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 510309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 511876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 513390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 516545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2023.782 E(kin)=6897.819 temperature=503.940 | | Etotal =-8921.601 grad(E)=34.569 E(BOND)=2112.928 E(ANGL)=1941.334 | | E(DIHE)=1535.036 E(IMPR)=175.863 E(VDW )=516.016 E(ELEC)=-15264.739 | | E(HARM)=0.000 E(CDIH)=14.401 E(NCS )=0.000 E(NOE )=47.561 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1998.276 E(kin)=6847.610 temperature=500.272 | | Etotal =-8845.886 grad(E)=34.877 E(BOND)=2078.728 E(ANGL)=1990.326 | | E(DIHE)=1528.468 E(IMPR)=181.066 E(VDW )=456.286 E(ELEC)=-15145.782 | | E(HARM)=0.000 E(CDIH)=16.447 E(NCS )=0.000 E(NOE )=48.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.027 E(kin)=44.012 temperature=3.215 | | Etotal =46.752 grad(E)=0.280 E(BOND)=50.372 E(ANGL)=36.499 | | E(DIHE)=8.118 E(IMPR)=5.647 E(VDW )=42.982 E(ELEC)=56.344 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=7.548 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-1283.820 E(kin)=6861.250 temperature=501.269 | | Etotal =-8145.070 grad(E)=35.848 E(BOND)=2186.526 E(ANGL)=1995.081 | | E(DIHE)=1604.187 E(IMPR)=163.345 E(VDW )=527.246 E(ELEC)=-14683.861 | | E(HARM)=0.000 E(CDIH)=13.931 E(NCS )=0.000 E(NOE )=48.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=567.341 E(kin)=51.897 temperature=3.792 | | Etotal =568.472 grad(E)=0.818 E(BOND)=97.562 E(ANGL)=49.010 | | E(DIHE)=89.915 E(IMPR)=18.299 E(VDW )=109.839 E(ELEC)=448.538 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=10.665 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 518211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 520044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 523223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1984.507 E(kin)=6895.655 temperature=503.782 | | Etotal =-8880.162 grad(E)=34.719 E(BOND)=2127.677 E(ANGL)=1920.924 | | E(DIHE)=1537.454 E(IMPR)=175.639 E(VDW )=482.658 E(ELEC)=-15177.524 | | E(HARM)=0.000 E(CDIH)=20.612 E(NCS )=0.000 E(NOE )=32.398 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2050.819 E(kin)=6839.382 temperature=499.671 | | Etotal =-8890.201 grad(E)=34.845 E(BOND)=2084.462 E(ANGL)=2000.252 | | E(DIHE)=1530.457 E(IMPR)=174.240 E(VDW )=503.922 E(ELEC)=-15244.872 | | E(HARM)=0.000 E(CDIH)=17.398 E(NCS )=0.000 E(NOE )=43.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.777 E(kin)=45.134 temperature=3.297 | | Etotal =68.665 grad(E)=0.324 E(BOND)=45.224 E(ANGL)=30.951 | | E(DIHE)=7.239 E(IMPR)=3.155 E(VDW )=14.081 E(ELEC)=79.313 | | E(HARM)=0.000 E(CDIH)=4.064 E(NCS )=0.000 E(NOE )=7.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1347.737 E(kin)=6859.428 temperature=501.135 | | Etotal =-8207.164 grad(E)=35.764 E(BOND)=2178.021 E(ANGL)=1995.512 | | E(DIHE)=1598.043 E(IMPR)=164.253 E(VDW )=525.303 E(ELEC)=-14730.611 | | E(HARM)=0.000 E(CDIH)=14.220 E(NCS )=0.000 E(NOE )=48.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=583.272 E(kin)=51.722 temperature=3.779 | | Etotal =582.267 grad(E)=0.836 E(BOND)=98.445 E(ANGL)=47.788 | | E(DIHE)=88.491 E(IMPR)=17.801 E(VDW )=105.438 E(ELEC)=457.151 | | E(HARM)=0.000 E(CDIH)=4.563 E(NCS )=0.000 E(NOE )=10.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 524709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 526107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 527637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529043 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1981.756 E(kin)=6857.407 temperature=500.988 | | Etotal =-8839.163 grad(E)=34.530 E(BOND)=2072.730 E(ANGL)=1934.227 | | E(DIHE)=1528.387 E(IMPR)=183.586 E(VDW )=524.003 E(ELEC)=-15132.070 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=37.128 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2021.784 E(kin)=6841.643 temperature=499.836 | | Etotal =-8863.428 grad(E)=34.935 E(BOND)=2085.633 E(ANGL)=1970.382 | | E(DIHE)=1532.771 E(IMPR)=176.131 E(VDW )=475.034 E(ELEC)=-15153.872 | | E(HARM)=0.000 E(CDIH)=14.576 E(NCS )=0.000 E(NOE )=35.916 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.669 E(kin)=44.178 temperature=3.228 | | Etotal =56.299 grad(E)=0.417 E(BOND)=44.398 E(ANGL)=38.536 | | E(DIHE)=7.291 E(IMPR)=2.571 E(VDW )=21.557 E(ELEC)=64.656 | | E(HARM)=0.000 E(CDIH)=4.441 E(NCS )=0.000 E(NOE )=4.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 650 steps ----------------------------- | E(kin)+E(total)=-1399.587 E(kin)=6858.060 temperature=501.036 | | Etotal =-8257.646 grad(E)=35.700 E(BOND)=2170.914 E(ANGL)=1993.579 | | E(DIHE)=1593.022 E(IMPR)=165.167 E(VDW )=521.436 E(ELEC)=-14763.170 | | E(HARM)=0.000 E(CDIH)=14.247 E(NCS )=0.000 E(NOE )=47.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=588.536 E(kin)=51.400 temperature=3.755 | | Etotal =586.328 grad(E)=0.841 E(BOND)=98.507 E(ANGL)=47.614 | | E(DIHE)=86.803 E(IMPR)=17.407 E(VDW )=102.358 E(ELEC)=453.821 | | E(HARM)=0.000 E(CDIH)=4.555 E(NCS )=0.000 E(NOE )=10.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 530409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 533548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 534773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2027.649 E(kin)=6829.944 temperature=498.981 | | Etotal =-8857.593 grad(E)=35.023 E(BOND)=2097.266 E(ANGL)=2030.356 | | E(DIHE)=1528.911 E(IMPR)=166.259 E(VDW )=479.143 E(ELEC)=-15225.097 | | E(HARM)=0.000 E(CDIH)=13.961 E(NCS )=0.000 E(NOE )=51.609 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1945.294 E(kin)=6850.517 temperature=500.484 | | Etotal =-8795.810 grad(E)=35.023 E(BOND)=2098.479 E(ANGL)=1972.138 | | E(DIHE)=1538.058 E(IMPR)=170.969 E(VDW )=531.814 E(ELEC)=-15169.101 | | E(HARM)=0.000 E(CDIH)=17.794 E(NCS )=0.000 E(NOE )=44.038 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.824 E(kin)=45.582 temperature=3.330 | | Etotal =62.792 grad(E)=0.352 E(BOND)=40.713 E(ANGL)=46.894 | | E(DIHE)=8.864 E(IMPR)=6.022 E(VDW )=15.720 E(ELEC)=39.785 | | E(HARM)=0.000 E(CDIH)=3.873 E(NCS )=0.000 E(NOE )=2.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 700 steps ----------------------------- | E(kin)+E(total)=-1438.566 E(kin)=6857.521 temperature=500.996 | | Etotal =-8296.086 grad(E)=35.652 E(BOND)=2165.740 E(ANGL)=1992.047 | | E(DIHE)=1589.096 E(IMPR)=165.581 E(VDW )=522.177 E(ELEC)=-14792.165 | | E(HARM)=0.000 E(CDIH)=14.500 E(NCS )=0.000 E(NOE )=46.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=584.364 E(kin)=51.044 temperature=3.729 | | Etotal =581.993 grad(E)=0.834 E(BOND)=97.349 E(ANGL)=47.883 | | E(DIHE)=84.868 E(IMPR)=16.917 E(VDW )=98.761 E(ELEC)=449.761 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=10.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 536202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 537094 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 539175 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2090.329 E(kin)=6781.854 temperature=495.468 | | Etotal =-8872.183 grad(E)=35.238 E(BOND)=2155.838 E(ANGL)=1934.620 | | E(DIHE)=1523.419 E(IMPR)=160.074 E(VDW )=426.024 E(ELEC)=-15136.288 | | E(HARM)=0.000 E(CDIH)=23.672 E(NCS )=0.000 E(NOE )=40.457 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2110.096 E(kin)=6851.537 temperature=500.559 | | Etotal =-8961.633 grad(E)=34.847 E(BOND)=2081.832 E(ANGL)=1933.671 | | E(DIHE)=1529.353 E(IMPR)=166.773 E(VDW )=406.414 E(ELEC)=-15144.891 | | E(HARM)=0.000 E(CDIH)=16.449 E(NCS )=0.000 E(NOE )=48.765 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.499 E(kin)=44.713 temperature=3.267 | | Etotal =57.366 grad(E)=0.289 E(BOND)=46.156 E(ANGL)=50.676 | | E(DIHE)=4.085 E(IMPR)=12.175 E(VDW )=34.018 E(ELEC)=43.355 | | E(HARM)=0.000 E(CDIH)=4.432 E(NCS )=0.000 E(NOE )=5.527 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1483.334 E(kin)=6857.122 temperature=500.967 | | Etotal =-8340.456 grad(E)=35.598 E(BOND)=2160.146 E(ANGL)=1988.155 | | E(DIHE)=1585.113 E(IMPR)=165.661 E(VDW )=514.460 E(ELEC)=-14815.680 | | E(HARM)=0.000 E(CDIH)=14.630 E(NCS )=0.000 E(NOE )=47.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=589.015 E(kin)=50.668 temperature=3.702 | | Etotal =586.443 grad(E)=0.834 E(BOND)=97.083 E(ANGL)=50.231 | | E(DIHE)=83.340 E(IMPR)=16.646 E(VDW )=100.072 E(ELEC)=443.470 | | E(HARM)=0.000 E(CDIH)=4.616 E(NCS )=0.000 E(NOE )=10.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 540151 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 541080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542153 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 542686 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 543555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2097.357 E(kin)=6835.814 temperature=499.410 | | Etotal =-8933.171 grad(E)=35.251 E(BOND)=2141.727 E(ANGL)=1944.109 | | E(DIHE)=1498.316 E(IMPR)=176.894 E(VDW )=449.476 E(ELEC)=-15207.658 | | E(HARM)=0.000 E(CDIH)=18.258 E(NCS )=0.000 E(NOE )=45.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2086.330 E(kin)=6846.107 temperature=500.162 | | Etotal =-8932.437 grad(E)=34.878 E(BOND)=2085.349 E(ANGL)=1942.453 | | E(DIHE)=1506.670 E(IMPR)=172.073 E(VDW )=422.402 E(ELEC)=-15125.598 | | E(HARM)=0.000 E(CDIH)=17.402 E(NCS )=0.000 E(NOE )=46.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.498 E(kin)=31.015 temperature=2.266 | | Etotal =39.214 grad(E)=0.200 E(BOND)=40.823 E(ANGL)=23.106 | | E(DIHE)=7.609 E(IMPR)=6.450 E(VDW )=30.767 E(ELEC)=67.614 | | E(HARM)=0.000 E(CDIH)=5.488 E(NCS )=0.000 E(NOE )=5.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-1521.022 E(kin)=6856.433 temperature=500.917 | | Etotal =-8377.455 grad(E)=35.553 E(BOND)=2155.472 E(ANGL)=1985.299 | | E(DIHE)=1580.210 E(IMPR)=166.062 E(VDW )=508.706 E(ELEC)=-14835.050 | | E(HARM)=0.000 E(CDIH)=14.804 E(NCS )=0.000 E(NOE )=47.043 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=588.731 E(kin)=49.740 temperature=3.634 | | Etotal =585.705 grad(E)=0.827 E(BOND)=96.271 E(ANGL)=50.211 | | E(DIHE)=82.920 E(IMPR)=16.272 E(VDW )=99.721 E(ELEC)=436.220 | | E(HARM)=0.000 E(CDIH)=4.723 E(NCS )=0.000 E(NOE )=9.879 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 544273 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 545744 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2283.969 E(kin)=6832.164 temperature=499.144 | | Etotal =-9116.133 grad(E)=34.840 E(BOND)=2050.304 E(ANGL)=1918.984 | | E(DIHE)=1478.902 E(IMPR)=171.152 E(VDW )=441.178 E(ELEC)=-15243.367 | | E(HARM)=0.000 E(CDIH)=13.429 E(NCS )=0.000 E(NOE )=53.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2193.530 E(kin)=6865.756 temperature=501.598 | | Etotal =-9059.286 grad(E)=34.800 E(BOND)=2079.645 E(ANGL)=1890.924 | | E(DIHE)=1493.295 E(IMPR)=169.795 E(VDW )=444.223 E(ELEC)=-15197.944 | | E(HARM)=0.000 E(CDIH)=14.405 E(NCS )=0.000 E(NOE )=46.372 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.443 E(kin)=37.812 temperature=2.762 | | Etotal =52.454 grad(E)=0.183 E(BOND)=41.865 E(ANGL)=36.166 | | E(DIHE)=14.711 E(IMPR)=4.167 E(VDW )=27.197 E(ELEC)=54.736 | | E(HARM)=0.000 E(CDIH)=3.568 E(NCS )=0.000 E(NOE )=5.968 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-1560.581 E(kin)=6856.982 temperature=500.957 | | Etotal =-8417.563 grad(E)=35.509 E(BOND)=2151.011 E(ANGL)=1979.747 | | E(DIHE)=1575.098 E(IMPR)=166.281 E(VDW )=504.913 E(ELEC)=-14856.397 | | E(HARM)=0.000 E(CDIH)=14.780 E(NCS )=0.000 E(NOE )=47.004 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=592.761 E(kin)=49.167 temperature=3.592 | | Etotal =590.569 grad(E)=0.823 E(BOND)=95.626 E(ANGL)=54.249 | | E(DIHE)=83.080 E(IMPR)=15.843 E(VDW )=98.148 E(ELEC)=431.928 | | E(HARM)=0.000 E(CDIH)=4.664 E(NCS )=0.000 E(NOE )=9.694 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546573 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2081.469 E(kin)=6810.733 temperature=497.578 | | Etotal =-8892.202 grad(E)=34.768 E(BOND)=2050.801 E(ANGL)=1910.902 | | E(DIHE)=1521.445 E(IMPR)=166.300 E(VDW )=406.719 E(ELEC)=-15008.717 | | E(HARM)=0.000 E(CDIH)=15.064 E(NCS )=0.000 E(NOE )=45.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2123.215 E(kin)=6818.171 temperature=498.121 | | Etotal =-8941.385 grad(E)=34.885 E(BOND)=2077.688 E(ANGL)=1903.698 | | E(DIHE)=1506.826 E(IMPR)=168.789 E(VDW )=425.084 E(ELEC)=-15086.457 | | E(HARM)=0.000 E(CDIH)=12.291 E(NCS )=0.000 E(NOE )=50.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=66.005 E(kin)=48.134 temperature=3.517 | | Etotal =57.040 grad(E)=0.224 E(BOND)=48.635 E(ANGL)=45.296 | | E(DIHE)=9.436 E(IMPR)=5.333 E(VDW )=37.007 E(ELEC)=59.575 | | E(HARM)=0.000 E(CDIH)=2.667 E(NCS )=0.000 E(NOE )=4.124 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-1591.838 E(kin)=6854.826 temperature=500.799 | | Etotal =-8446.664 grad(E)=35.474 E(BOND)=2146.938 E(ANGL)=1975.522 | | E(DIHE)=1571.305 E(IMPR)=166.421 E(VDW )=500.478 E(ELEC)=-14869.178 | | E(HARM)=0.000 E(CDIH)=14.642 E(NCS )=0.000 E(NOE )=47.209 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=590.506 E(kin)=49.909 temperature=3.646 | | Etotal =586.492 grad(E)=0.814 E(BOND)=95.131 E(ANGL)=56.541 | | E(DIHE)=82.269 E(IMPR)=15.458 E(VDW )=97.510 E(ELEC)=423.286 | | E(HARM)=0.000 E(CDIH)=4.611 E(NCS )=0.000 E(NOE )=9.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 546791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547058 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547026 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 547726 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2119.384 E(kin)=6883.338 temperature=502.882 | | Etotal =-9002.722 grad(E)=34.934 E(BOND)=2024.670 E(ANGL)=1951.848 | | E(DIHE)=1489.108 E(IMPR)=163.198 E(VDW )=299.001 E(ELEC)=-14980.376 | | E(HARM)=0.000 E(CDIH)=17.892 E(NCS )=0.000 E(NOE )=31.937 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2105.194 E(kin)=6850.884 temperature=500.511 | | Etotal =-8956.078 grad(E)=34.977 E(BOND)=2084.619 E(ANGL)=1936.436 | | E(DIHE)=1495.152 E(IMPR)=165.103 E(VDW )=308.488 E(ELEC)=-15000.002 | | E(HARM)=0.000 E(CDIH)=13.133 E(NCS )=0.000 E(NOE )=40.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.866 E(kin)=38.377 temperature=2.804 | | Etotal =45.651 grad(E)=0.146 E(BOND)=42.842 E(ANGL)=39.696 | | E(DIHE)=10.141 E(IMPR)=8.749 E(VDW )=51.215 E(ELEC)=45.723 | | E(HARM)=0.000 E(CDIH)=3.518 E(NCS )=0.000 E(NOE )=3.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1618.857 E(kin)=6854.618 temperature=500.784 | | Etotal =-8473.475 grad(E)=35.448 E(BOND)=2143.658 E(ANGL)=1973.465 | | E(DIHE)=1567.297 E(IMPR)=166.351 E(VDW )=490.373 E(ELEC)=-14876.063 | | E(HARM)=0.000 E(CDIH)=14.562 E(NCS )=0.000 E(NOE )=46.882 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=586.124 E(kin)=49.377 temperature=3.607 | | Etotal =582.167 grad(E)=0.801 E(BOND)=94.148 E(ANGL)=56.460 | | E(DIHE)=81.894 E(IMPR)=15.182 E(VDW )=104.804 E(ELEC)=413.164 | | E(HARM)=0.000 E(CDIH)=4.573 E(NCS )=0.000 E(NOE )=9.393 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 547842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548488 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548683 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2066.911 E(kin)=6834.722 temperature=499.331 | | Etotal =-8901.634 grad(E)=35.024 E(BOND)=2000.411 E(ANGL)=1958.433 | | E(DIHE)=1504.439 E(IMPR)=170.214 E(VDW )=277.382 E(ELEC)=-14881.136 | | E(HARM)=0.000 E(CDIH)=16.496 E(NCS )=0.000 E(NOE )=52.126 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2120.273 E(kin)=6836.822 temperature=499.484 | | Etotal =-8957.095 grad(E)=34.988 E(BOND)=2079.231 E(ANGL)=1919.834 | | E(DIHE)=1491.655 E(IMPR)=170.427 E(VDW )=323.696 E(ELEC)=-15003.968 | | E(HARM)=0.000 E(CDIH)=14.003 E(NCS )=0.000 E(NOE )=48.027 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.000 E(kin)=30.795 temperature=2.250 | | Etotal =45.004 grad(E)=0.196 E(BOND)=42.794 E(ANGL)=28.861 | | E(DIHE)=10.962 E(IMPR)=4.652 E(VDW )=35.931 E(ELEC)=77.596 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=8.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-1643.928 E(kin)=6853.728 temperature=500.719 | | Etotal =-8497.656 grad(E)=35.425 E(BOND)=2140.436 E(ANGL)=1970.784 | | E(DIHE)=1563.515 E(IMPR)=166.555 E(VDW )=482.039 E(ELEC)=-14882.459 | | E(HARM)=0.000 E(CDIH)=14.534 E(NCS )=0.000 E(NOE )=46.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=581.680 E(kin)=48.771 temperature=3.563 | | Etotal =577.220 grad(E)=0.788 E(BOND)=93.324 E(ANGL)=56.627 | | E(DIHE)=81.542 E(IMPR)=14.861 E(VDW )=108.714 E(ELEC)=404.039 | | E(HARM)=0.000 E(CDIH)=4.536 E(NCS )=0.000 E(NOE )=9.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549853 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2087.850 E(kin)=6799.138 temperature=496.731 | | Etotal =-8886.988 grad(E)=35.068 E(BOND)=2005.220 E(ANGL)=1988.125 | | E(DIHE)=1457.145 E(IMPR)=163.442 E(VDW )=300.757 E(ELEC)=-14880.657 | | E(HARM)=0.000 E(CDIH)=24.679 E(NCS )=0.000 E(NOE )=54.301 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2050.014 E(kin)=6845.319 temperature=500.105 | | Etotal =-8895.333 grad(E)=35.075 E(BOND)=2087.559 E(ANGL)=1944.589 | | E(DIHE)=1488.321 E(IMPR)=165.066 E(VDW )=285.318 E(ELEC)=-14929.323 | | E(HARM)=0.000 E(CDIH)=15.512 E(NCS )=0.000 E(NOE )=47.625 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.394 E(kin)=32.449 temperature=2.371 | | Etotal =43.201 grad(E)=0.228 E(BOND)=41.329 E(ANGL)=36.263 | | E(DIHE)=17.160 E(IMPR)=4.329 E(VDW )=16.431 E(ELEC)=37.303 | | E(HARM)=0.000 E(CDIH)=4.135 E(NCS )=0.000 E(NOE )=5.191 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1663.265 E(kin)=6853.328 temperature=500.690 | | Etotal =-8516.593 grad(E)=35.408 E(BOND)=2137.918 E(ANGL)=1969.536 | | E(DIHE)=1559.934 E(IMPR)=166.484 E(VDW )=472.672 E(ELEC)=-14884.690 | | E(HARM)=0.000 E(CDIH)=14.581 E(NCS )=0.000 E(NOE )=46.972 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=574.247 E(kin)=48.153 temperature=3.518 | | Etotal =569.718 grad(E)=0.775 E(BOND)=92.210 E(ANGL)=56.104 | | E(DIHE)=81.258 E(IMPR)=14.537 E(VDW )=114.122 E(ELEC)=394.512 | | E(HARM)=0.000 E(CDIH)=4.522 E(NCS )=0.000 E(NOE )=9.197 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550192 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1998.617 E(kin)=6800.663 temperature=496.842 | | Etotal =-8799.280 grad(E)=35.489 E(BOND)=2097.399 E(ANGL)=1935.349 | | E(DIHE)=1488.173 E(IMPR)=160.320 E(VDW )=366.562 E(ELEC)=-14906.820 | | E(HARM)=0.000 E(CDIH)=15.056 E(NCS )=0.000 E(NOE )=44.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2047.647 E(kin)=6833.875 temperature=499.269 | | Etotal =-8881.522 grad(E)=34.981 E(BOND)=2083.336 E(ANGL)=1949.845 | | E(DIHE)=1484.342 E(IMPR)=156.708 E(VDW )=334.121 E(ELEC)=-14949.271 | | E(HARM)=0.000 E(CDIH)=13.868 E(NCS )=0.000 E(NOE )=45.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.658 E(kin)=41.210 temperature=3.011 | | Etotal =43.080 grad(E)=0.201 E(BOND)=41.941 E(ANGL)=44.537 | | E(DIHE)=13.148 E(IMPR)=6.161 E(VDW )=21.215 E(ELEC)=43.811 | | E(HARM)=0.000 E(CDIH)=6.051 E(NCS )=0.000 E(NOE )=5.920 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-1680.737 E(kin)=6852.444 temperature=500.625 | | Etotal =-8533.181 grad(E)=35.389 E(BOND)=2135.437 E(ANGL)=1968.641 | | E(DIHE)=1556.498 E(IMPR)=166.040 E(VDW )=466.374 E(ELEC)=-14887.626 | | E(HARM)=0.000 E(CDIH)=14.549 E(NCS )=0.000 E(NOE )=46.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1100 steps ----------------------- | E(kin)+E(total)=566.742 E(kin)=48.030 temperature=3.509 | | Etotal =561.860 grad(E)=0.763 E(BOND)=91.244 E(ANGL)=55.781 | | E(DIHE)=80.985 E(IMPR)=14.408 E(VDW )=115.262 E(ELEC)=385.789 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=9.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2039.783 E(kin)=6806.002 temperature=497.232 | | Etotal =-8845.786 grad(E)=35.480 E(BOND)=2114.571 E(ANGL)=1969.860 | | E(DIHE)=1496.983 E(IMPR)=171.966 E(VDW )=282.478 E(ELEC)=-14945.734 | | E(HARM)=0.000 E(CDIH)=21.555 E(NCS )=0.000 E(NOE )=42.535 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2036.364 E(kin)=6849.775 temperature=500.430 | | Etotal =-8886.140 grad(E)=34.942 E(BOND)=2081.061 E(ANGL)=1913.409 | | E(DIHE)=1493.237 E(IMPR)=161.612 E(VDW )=292.929 E(ELEC)=-14891.929 | | E(HARM)=0.000 E(CDIH)=14.325 E(NCS )=0.000 E(NOE )=49.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.433 E(kin)=30.876 temperature=2.256 | | Etotal =29.217 grad(E)=0.226 E(BOND)=33.591 E(ANGL)=36.454 | | E(DIHE)=7.240 E(IMPR)=5.593 E(VDW )=21.664 E(ELEC)=40.182 | | E(HARM)=0.000 E(CDIH)=3.634 E(NCS )=0.000 E(NOE )=6.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-1696.199 E(kin)=6852.328 temperature=500.617 | | Etotal =-8548.527 grad(E)=35.370 E(BOND)=2133.073 E(ANGL)=1966.240 | | E(DIHE)=1553.747 E(IMPR)=165.847 E(VDW )=458.833 E(ELEC)=-14887.813 | | E(HARM)=0.000 E(CDIH)=14.539 E(NCS )=0.000 E(NOE )=47.006 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=559.015 E(kin)=47.417 temperature=3.464 | | Etotal =554.238 grad(E)=0.753 E(BOND)=90.197 E(ANGL)=56.222 | | E(DIHE)=80.263 E(IMPR)=14.168 E(VDW )=118.233 E(ELEC)=377.403 | | E(HARM)=0.000 E(CDIH)=4.567 E(NCS )=0.000 E(NOE )=8.984 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552017 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552314 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2091.550 E(kin)=6864.125 temperature=501.479 | | Etotal =-8955.676 grad(E)=35.057 E(BOND)=2069.315 E(ANGL)=1951.841 | | E(DIHE)=1473.756 E(IMPR)=176.316 E(VDW )=214.000 E(ELEC)=-14891.571 | | E(HARM)=0.000 E(CDIH)=17.171 E(NCS )=0.000 E(NOE )=33.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2057.617 E(kin)=6850.326 temperature=500.471 | | Etotal =-8907.943 grad(E)=35.003 E(BOND)=2078.770 E(ANGL)=1936.870 | | E(DIHE)=1477.402 E(IMPR)=173.078 E(VDW )=247.260 E(ELEC)=-14883.188 | | E(HARM)=0.000 E(CDIH)=15.957 E(NCS )=0.000 E(NOE )=45.909 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.105 E(kin)=25.386 temperature=1.855 | | Etotal =30.651 grad(E)=0.179 E(BOND)=37.625 E(ANGL)=34.740 | | E(DIHE)=9.602 E(IMPR)=3.459 E(VDW )=66.568 E(ELEC)=63.230 | | E(HARM)=0.000 E(CDIH)=6.301 E(NCS )=0.000 E(NOE )=6.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-1711.258 E(kin)=6852.244 temperature=500.611 | | Etotal =-8563.503 grad(E)=35.354 E(BOND)=2130.811 E(ANGL)=1965.016 | | E(DIHE)=1550.566 E(IMPR)=166.148 E(VDW )=450.017 E(ELEC)=-14887.620 | | E(HARM)=0.000 E(CDIH)=14.598 E(NCS )=0.000 E(NOE )=46.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=551.998 E(kin)=46.709 temperature=3.412 | | Etotal =547.337 grad(E)=0.742 E(BOND)=89.293 E(ANGL)=55.803 | | E(DIHE)=80.064 E(IMPR)=13.963 E(VDW )=123.971 E(ELEC)=369.684 | | E(HARM)=0.000 E(CDIH)=4.661 E(NCS )=0.000 E(NOE )=8.899 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552798 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553033 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553068 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2093.058 E(kin)=6830.400 temperature=499.015 | | Etotal =-8923.458 grad(E)=35.297 E(BOND)=2103.031 E(ANGL)=1921.009 | | E(DIHE)=1515.017 E(IMPR)=163.802 E(VDW )=296.912 E(ELEC)=-14973.001 | | E(HARM)=0.000 E(CDIH)=15.875 E(NCS )=0.000 E(NOE )=33.898 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2120.112 E(kin)=6843.995 temperature=500.008 | | Etotal =-8964.107 grad(E)=34.976 E(BOND)=2078.152 E(ANGL)=1916.858 | | E(DIHE)=1478.663 E(IMPR)=172.416 E(VDW )=298.594 E(ELEC)=-14968.832 | | E(HARM)=0.000 E(CDIH)=14.255 E(NCS )=0.000 E(NOE )=45.787 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.788 E(kin)=40.446 temperature=2.955 | | Etotal =44.008 grad(E)=0.279 E(BOND)=39.915 E(ANGL)=29.287 | | E(DIHE)=16.584 E(IMPR)=3.890 E(VDW )=30.679 E(ELEC)=37.899 | | E(HARM)=0.000 E(CDIH)=4.080 E(NCS )=0.000 E(NOE )=7.159 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1250 steps ----------------------------- | E(kin)+E(total)=-1727.612 E(kin)=6851.914 temperature=500.587 | | Etotal =-8579.527 grad(E)=35.339 E(BOND)=2128.704 E(ANGL)=1963.090 | | E(DIHE)=1547.690 E(IMPR)=166.399 E(VDW )=443.960 E(ELEC)=-14890.869 | | E(HARM)=0.000 E(CDIH)=14.584 E(NCS )=0.000 E(NOE )=46.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=546.765 E(kin)=46.502 temperature=3.397 | | Etotal =542.065 grad(E)=0.733 E(BOND)=88.456 E(ANGL)=55.792 | | E(DIHE)=79.771 E(IMPR)=13.758 E(VDW )=125.188 E(ELEC)=362.643 | | E(HARM)=0.000 E(CDIH)=4.640 E(NCS )=0.000 E(NOE )=8.839 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553857 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2133.235 E(kin)=6897.773 temperature=503.937 | | Etotal =-9031.007 grad(E)=34.593 E(BOND)=1991.156 E(ANGL)=1947.480 | | E(DIHE)=1505.843 E(IMPR)=175.964 E(VDW )=358.479 E(ELEC)=-15076.894 | | E(HARM)=0.000 E(CDIH)=11.159 E(NCS )=0.000 E(NOE )=55.805 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2095.501 E(kin)=6849.321 temperature=500.397 | | Etotal =-8944.821 grad(E)=35.015 E(BOND)=2084.581 E(ANGL)=1953.910 | | E(DIHE)=1519.580 E(IMPR)=169.106 E(VDW )=332.026 E(ELEC)=-15060.202 | | E(HARM)=0.000 E(CDIH)=15.536 E(NCS )=0.000 E(NOE )=40.643 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.542 E(kin)=40.171 temperature=2.935 | | Etotal =48.790 grad(E)=0.346 E(BOND)=39.504 E(ANGL)=23.567 | | E(DIHE)=8.660 E(IMPR)=4.289 E(VDW )=38.133 E(ELEC)=70.446 | | E(HARM)=0.000 E(CDIH)=4.210 E(NCS )=0.000 E(NOE )=6.226 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-1741.762 E(kin)=6851.815 temperature=500.579 | | Etotal =-8593.577 grad(E)=35.327 E(BOND)=2127.007 E(ANGL)=1962.737 | | E(DIHE)=1546.609 E(IMPR)=166.503 E(VDW )=439.655 E(ELEC)=-14897.381 | | E(HARM)=0.000 E(CDIH)=14.621 E(NCS )=0.000 E(NOE )=46.673 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=540.814 E(kin)=46.278 temperature=3.381 | | Etotal =536.246 grad(E)=0.725 E(BOND)=87.496 E(ANGL)=54.932 | | E(DIHE)=78.427 E(IMPR)=13.527 E(VDW )=124.854 E(ELEC)=357.356 | | E(HARM)=0.000 E(CDIH)=4.628 E(NCS )=0.000 E(NOE )=8.836 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554248 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553867 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2110.042 E(kin)=6835.657 temperature=499.399 | | Etotal =-8945.699 grad(E)=35.235 E(BOND)=2130.971 E(ANGL)=1969.371 | | E(DIHE)=1497.301 E(IMPR)=169.398 E(VDW )=407.039 E(ELEC)=-15175.562 | | E(HARM)=0.000 E(CDIH)=10.953 E(NCS )=0.000 E(NOE )=44.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2136.010 E(kin)=6840.334 temperature=499.741 | | Etotal =-8976.345 grad(E)=35.003 E(BOND)=2091.049 E(ANGL)=1956.997 | | E(DIHE)=1495.676 E(IMPR)=180.597 E(VDW )=379.610 E(ELEC)=-15145.901 | | E(HARM)=0.000 E(CDIH)=13.640 E(NCS )=0.000 E(NOE )=51.988 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.162 E(kin)=34.258 temperature=2.503 | | Etotal =39.783 grad(E)=0.213 E(BOND)=41.594 E(ANGL)=25.785 | | E(DIHE)=8.005 E(IMPR)=7.620 E(VDW )=46.295 E(ELEC)=73.716 | | E(HARM)=0.000 E(CDIH)=3.227 E(NCS )=0.000 E(NOE )=5.941 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1756.364 E(kin)=6851.389 temperature=500.548 | | Etotal =-8607.753 grad(E)=35.315 E(BOND)=2125.675 E(ANGL)=1962.524 | | E(DIHE)=1544.723 E(IMPR)=167.025 E(VDW )=437.431 E(ELEC)=-14906.586 | | E(HARM)=0.000 E(CDIH)=14.585 E(NCS )=0.000 E(NOE )=46.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=535.919 E(kin)=45.940 temperature=3.356 | | Etotal =531.219 grad(E)=0.715 E(BOND)=86.500 E(ANGL)=54.144 | | E(DIHE)=77.575 E(IMPR)=13.617 E(VDW )=123.366 E(ELEC)=354.087 | | E(HARM)=0.000 E(CDIH)=4.587 E(NCS )=0.000 E(NOE )=8.803 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553683 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553345 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2120.874 E(kin)=6864.028 temperature=501.472 | | Etotal =-8984.902 grad(E)=35.248 E(BOND)=2078.697 E(ANGL)=1978.934 | | E(DIHE)=1503.828 E(IMPR)=167.978 E(VDW )=190.035 E(ELEC)=-14964.586 | | E(HARM)=0.000 E(CDIH)=12.143 E(NCS )=0.000 E(NOE )=48.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2158.515 E(kin)=6846.886 temperature=500.219 | | Etotal =-9005.401 grad(E)=34.983 E(BOND)=2094.139 E(ANGL)=1959.925 | | E(DIHE)=1505.407 E(IMPR)=174.967 E(VDW )=322.132 E(ELEC)=-15117.827 | | E(HARM)=0.000 E(CDIH)=11.966 E(NCS )=0.000 E(NOE )=43.889 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.660 E(kin)=38.718 temperature=2.829 | | Etotal =42.168 grad(E)=0.299 E(BOND)=39.523 E(ANGL)=24.805 | | E(DIHE)=7.337 E(IMPR)=8.829 E(VDW )=43.677 E(ELEC)=76.529 | | E(HARM)=0.000 E(CDIH)=3.729 E(NCS )=0.000 E(NOE )=5.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-1770.726 E(kin)=6851.229 temperature=500.536 | | Etotal =-8621.955 grad(E)=35.303 E(BOND)=2124.549 E(ANGL)=1962.431 | | E(DIHE)=1543.319 E(IMPR)=167.309 E(VDW )=433.314 E(ELEC)=-14914.130 | | E(HARM)=0.000 E(CDIH)=14.491 E(NCS )=0.000 E(NOE )=46.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=531.546 E(kin)=45.709 temperature=3.339 | | Etotal =526.901 grad(E)=0.707 E(BOND)=85.470 E(ANGL)=53.377 | | E(DIHE)=76.538 E(IMPR)=13.556 E(VDW )=123.295 E(ELEC)=350.208 | | E(HARM)=0.000 E(CDIH)=4.585 E(NCS )=0.000 E(NOE )=8.723 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553121 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2194.906 E(kin)=6774.557 temperature=494.935 | | Etotal =-8969.463 grad(E)=35.004 E(BOND)=2147.183 E(ANGL)=1939.238 | | E(DIHE)=1483.772 E(IMPR)=159.512 E(VDW )=372.848 E(ELEC)=-15143.204 | | E(HARM)=0.000 E(CDIH)=13.122 E(NCS )=0.000 E(NOE )=58.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2163.366 E(kin)=6849.783 temperature=500.431 | | Etotal =-9013.149 grad(E)=34.941 E(BOND)=2089.684 E(ANGL)=1900.810 | | E(DIHE)=1491.038 E(IMPR)=169.327 E(VDW )=264.316 E(ELEC)=-14986.324 | | E(HARM)=0.000 E(CDIH)=12.852 E(NCS )=0.000 E(NOE )=45.147 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.069 E(kin)=41.470 temperature=3.030 | | Etotal =46.540 grad(E)=0.342 E(BOND)=36.927 E(ANGL)=29.140 | | E(DIHE)=8.198 E(IMPR)=4.697 E(VDW )=68.281 E(ELEC)=78.039 | | E(HARM)=0.000 E(CDIH)=4.986 E(NCS )=0.000 E(NOE )=8.155 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1784.266 E(kin)=6851.179 temperature=500.533 | | Etotal =-8635.444 grad(E)=35.290 E(BOND)=2123.347 E(ANGL)=1960.306 | | E(DIHE)=1541.516 E(IMPR)=167.378 E(VDW )=427.486 E(ELEC)=-14916.620 | | E(HARM)=0.000 E(CDIH)=14.434 E(NCS )=0.000 E(NOE )=46.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=527.211 E(kin)=45.570 temperature=3.329 | | Etotal =522.705 grad(E)=0.701 E(BOND)=84.502 E(ANGL)=53.912 | | E(DIHE)=75.825 E(IMPR)=13.354 E(VDW )=125.655 E(ELEC)=344.674 | | E(HARM)=0.000 E(CDIH)=4.609 E(NCS )=0.000 E(NOE )=8.709 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 553207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552625 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2121.157 E(kin)=6905.971 temperature=504.536 | | Etotal =-9027.128 grad(E)=34.734 E(BOND)=2120.180 E(ANGL)=1994.929 | | E(DIHE)=1467.475 E(IMPR)=158.920 E(VDW )=311.398 E(ELEC)=-15146.128 | | E(HARM)=0.000 E(CDIH)=12.389 E(NCS )=0.000 E(NOE )=53.707 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2142.932 E(kin)=6838.042 temperature=499.573 | | Etotal =-8980.974 grad(E)=34.935 E(BOND)=2095.706 E(ANGL)=1945.858 | | E(DIHE)=1481.973 E(IMPR)=166.006 E(VDW )=351.981 E(ELEC)=-15085.324 | | E(HARM)=0.000 E(CDIH)=13.131 E(NCS )=0.000 E(NOE )=49.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.247 E(kin)=39.240 temperature=2.867 | | Etotal =43.470 grad(E)=0.241 E(BOND)=33.750 E(ANGL)=34.172 | | E(DIHE)=10.962 E(IMPR)=6.916 E(VDW )=14.540 E(ELEC)=32.904 | | E(HARM)=0.000 E(CDIH)=4.882 E(NCS )=0.000 E(NOE )=4.601 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1500 steps ----------------------------- | E(kin)+E(total)=-1796.221 E(kin)=6850.741 temperature=500.501 | | Etotal =-8646.962 grad(E)=35.278 E(BOND)=2122.425 E(ANGL)=1959.825 | | E(DIHE)=1539.531 E(IMPR)=167.333 E(VDW )=424.969 E(ELEC)=-14922.243 | | E(HARM)=0.000 E(CDIH)=14.391 E(NCS )=0.000 E(NOE )=46.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=522.356 E(kin)=45.435 temperature=3.319 | | Etotal =517.710 grad(E)=0.693 E(BOND)=83.458 E(ANGL)=53.435 | | E(DIHE)=75.339 E(IMPR)=13.192 E(VDW )=124.312 E(ELEC)=340.284 | | E(HARM)=0.000 E(CDIH)=4.624 E(NCS )=0.000 E(NOE )=8.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552482 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552216 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552211 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551814 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2230.416 E(kin)=6768.081 temperature=494.462 | | Etotal =-8998.497 grad(E)=34.934 E(BOND)=2178.237 E(ANGL)=1869.168 | | E(DIHE)=1465.766 E(IMPR)=166.636 E(VDW )=314.935 E(ELEC)=-15064.798 | | E(HARM)=0.000 E(CDIH)=11.525 E(NCS )=0.000 E(NOE )=60.034 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2265.040 E(kin)=6854.311 temperature=500.762 | | Etotal =-9119.351 grad(E)=34.776 E(BOND)=2082.927 E(ANGL)=1923.947 | | E(DIHE)=1465.878 E(IMPR)=167.953 E(VDW )=346.907 E(ELEC)=-15172.830 | | E(HARM)=0.000 E(CDIH)=14.869 E(NCS )=0.000 E(NOE )=50.999 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.870 E(kin)=53.150 temperature=3.883 | | Etotal =55.526 grad(E)=0.230 E(BOND)=36.400 E(ANGL)=36.956 | | E(DIHE)=10.911 E(IMPR)=7.651 E(VDW )=26.408 E(ELEC)=73.735 | | E(HARM)=0.000 E(CDIH)=3.810 E(NCS )=0.000 E(NOE )=5.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1811.344 E(kin)=6850.856 temperature=500.509 | | Etotal =-8662.200 grad(E)=35.262 E(BOND)=2121.151 E(ANGL)=1958.667 | | E(DIHE)=1537.155 E(IMPR)=167.353 E(VDW )=422.451 E(ELEC)=-14930.327 | | E(HARM)=0.000 E(CDIH)=14.406 E(NCS )=0.000 E(NOE )=46.942 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=520.582 E(kin)=45.708 temperature=3.339 | | Etotal =516.181 grad(E)=0.689 E(BOND)=82.656 E(ANGL)=53.361 | | E(DIHE)=75.273 E(IMPR)=13.051 E(VDW )=123.157 E(ELEC)=337.925 | | E(HARM)=0.000 E(CDIH)=4.601 E(NCS )=0.000 E(NOE )=8.565 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550842 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550359 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2109.713 E(kin)=6818.035 temperature=498.111 | | Etotal =-8927.748 grad(E)=34.793 E(BOND)=2094.674 E(ANGL)=1931.123 | | E(DIHE)=1450.561 E(IMPR)=160.573 E(VDW )=161.522 E(ELEC)=-14803.163 | | E(HARM)=0.000 E(CDIH)=13.038 E(NCS )=0.000 E(NOE )=63.924 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2166.920 E(kin)=6829.723 temperature=498.965 | | Etotal =-8996.643 grad(E)=34.932 E(BOND)=2079.239 E(ANGL)=1924.359 | | E(DIHE)=1463.897 E(IMPR)=159.662 E(VDW )=271.539 E(ELEC)=-14959.430 | | E(HARM)=0.000 E(CDIH)=12.115 E(NCS )=0.000 E(NOE )=51.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.739 E(kin)=39.378 temperature=2.877 | | Etotal =54.486 grad(E)=0.210 E(BOND)=34.874 E(ANGL)=25.787 | | E(DIHE)=11.280 E(IMPR)=8.263 E(VDW )=50.426 E(ELEC)=83.137 | | E(HARM)=0.000 E(CDIH)=3.800 E(NCS )=0.000 E(NOE )=6.948 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1600 steps ----------------------------- | E(kin)+E(total)=-1822.456 E(kin)=6850.196 temperature=500.461 | | Etotal =-8672.652 grad(E)=35.252 E(BOND)=2119.842 E(ANGL)=1957.595 | | E(DIHE)=1534.866 E(IMPR)=167.112 E(VDW )=417.735 E(ELEC)=-14931.236 | | E(HARM)=0.000 E(CDIH)=14.335 E(NCS )=0.000 E(NOE )=47.099 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=516.150 E(kin)=45.672 temperature=3.337 | | Etotal =511.464 grad(E)=0.682 E(BOND)=81.913 E(ANGL)=53.055 | | E(DIHE)=75.203 E(IMPR)=12.997 E(VDW )=124.349 E(ELEC)=332.967 | | E(HARM)=0.000 E(CDIH)=4.596 E(NCS )=0.000 E(NOE )=8.564 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549712 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2169.628 E(kin)=6842.114 temperature=499.871 | | Etotal =-9011.742 grad(E)=34.633 E(BOND)=2125.169 E(ANGL)=1843.421 | | E(DIHE)=1466.014 E(IMPR)=150.343 E(VDW )=228.845 E(ELEC)=-14889.545 | | E(HARM)=0.000 E(CDIH)=19.975 E(NCS )=0.000 E(NOE )=44.035 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2079.684 E(kin)=6851.468 temperature=500.554 | | Etotal =-8931.152 grad(E)=35.003 E(BOND)=2086.635 E(ANGL)=1970.635 | | E(DIHE)=1453.209 E(IMPR)=149.737 E(VDW )=186.223 E(ELEC)=-14842.528 | | E(HARM)=0.000 E(CDIH)=18.094 E(NCS )=0.000 E(NOE )=46.844 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=71.444 E(kin)=57.831 temperature=4.225 | | Etotal =91.929 grad(E)=0.290 E(BOND)=39.863 E(ANGL)=39.117 | | E(DIHE)=10.410 E(IMPR)=4.872 E(VDW )=21.853 E(ELEC)=58.120 | | E(HARM)=0.000 E(CDIH)=4.840 E(NCS )=0.000 E(NOE )=8.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1830.251 E(kin)=6850.234 temperature=500.464 | | Etotal =-8680.485 grad(E)=35.244 E(BOND)=2118.835 E(ANGL)=1957.990 | | E(DIHE)=1532.391 E(IMPR)=166.586 E(VDW )=410.720 E(ELEC)=-14928.548 | | E(HARM)=0.000 E(CDIH)=14.449 E(NCS )=0.000 E(NOE )=47.092 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=510.330 E(kin)=46.088 temperature=3.367 | | Etotal =505.854 grad(E)=0.674 E(BOND)=81.160 E(ANGL)=52.734 | | E(DIHE)=75.388 E(IMPR)=13.168 E(VDW )=128.777 E(ELEC)=328.391 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=8.554 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548610 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548649 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548582 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1999.527 E(kin)=6964.545 temperature=508.815 | | Etotal =-8964.072 grad(E)=34.756 E(BOND)=2067.187 E(ANGL)=1919.373 | | E(DIHE)=1474.102 E(IMPR)=160.388 E(VDW )=249.001 E(ELEC)=-14890.203 | | E(HARM)=0.000 E(CDIH)=7.659 E(NCS )=0.000 E(NOE )=48.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2052.302 E(kin)=6827.299 temperature=498.788 | | Etotal =-8879.601 grad(E)=34.958 E(BOND)=2086.782 E(ANGL)=1971.262 | | E(DIHE)=1468.173 E(IMPR)=158.338 E(VDW )=206.965 E(ELEC)=-14837.301 | | E(HARM)=0.000 E(CDIH)=13.965 E(NCS )=0.000 E(NOE )=52.214 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=64.036 E(kin)=54.199 temperature=3.960 | | Etotal =71.662 grad(E)=0.328 E(BOND)=31.903 E(ANGL)=37.889 | | E(DIHE)=10.096 E(IMPR)=4.865 E(VDW )=34.637 E(ELEC)=26.152 | | E(HARM)=0.000 E(CDIH)=4.092 E(NCS )=0.000 E(NOE )=3.233 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1700 steps ----------------------------- | E(kin)+E(total)=-1836.782 E(kin)=6849.560 temperature=500.415 | | Etotal =-8686.341 grad(E)=35.236 E(BOND)=2117.893 E(ANGL)=1958.381 | | E(DIHE)=1530.503 E(IMPR)=166.343 E(VDW )=404.727 E(ELEC)=-14925.864 | | E(HARM)=0.000 E(CDIH)=14.435 E(NCS )=0.000 E(NOE )=47.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=504.287 E(kin)=46.509 temperature=3.398 | | Etotal =499.645 grad(E)=0.669 E(BOND)=80.327 E(ANGL)=52.406 | | E(DIHE)=75.079 E(IMPR)=13.074 E(VDW )=131.591 E(ELEC)=323.924 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=8.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 548511 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549334 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2096.127 E(kin)=6813.037 temperature=497.746 | | Etotal =-8909.164 grad(E)=35.131 E(BOND)=2088.118 E(ANGL)=1998.420 | | E(DIHE)=1473.151 E(IMPR)=177.326 E(VDW )=274.763 E(ELEC)=-14979.141 | | E(HARM)=0.000 E(CDIH)=12.489 E(NCS )=0.000 E(NOE )=45.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2031.383 E(kin)=6852.270 temperature=500.613 | | Etotal =-8883.653 grad(E)=35.014 E(BOND)=2095.976 E(ANGL)=1975.313 | | E(DIHE)=1482.380 E(IMPR)=175.614 E(VDW )=238.555 E(ELEC)=-14918.027 | | E(HARM)=0.000 E(CDIH)=15.264 E(NCS )=0.000 E(NOE )=51.272 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.095 E(kin)=46.512 temperature=3.398 | | Etotal =63.413 grad(E)=0.360 E(BOND)=40.860 E(ANGL)=39.896 | | E(DIHE)=6.188 E(IMPR)=9.483 E(VDW )=33.277 E(ELEC)=62.316 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=3.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-1842.342 E(kin)=6849.637 temperature=500.420 | | Etotal =-8691.979 grad(E)=35.230 E(BOND)=2117.266 E(ANGL)=1958.865 | | E(DIHE)=1529.128 E(IMPR)=166.608 E(VDW )=399.979 E(ELEC)=-14925.640 | | E(HARM)=0.000 E(CDIH)=14.458 E(NCS )=0.000 E(NOE )=47.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=498.133 E(kin)=46.511 temperature=3.398 | | Etotal =493.668 grad(E)=0.663 E(BOND)=79.556 E(ANGL)=52.167 | | E(DIHE)=74.439 E(IMPR)=13.077 E(VDW )=132.738 E(ELEC)=319.439 | | E(HARM)=0.000 E(CDIH)=4.654 E(NCS )=0.000 E(NOE )=8.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 549568 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549601 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549666 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 549840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550133 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2152.227 E(kin)=6904.511 temperature=504.429 | | Etotal =-9056.738 grad(E)=34.865 E(BOND)=2072.527 E(ANGL)=1942.603 | | E(DIHE)=1473.684 E(IMPR)=162.957 E(VDW )=203.943 E(ELEC)=-14968.232 | | E(HARM)=0.000 E(CDIH)=7.035 E(NCS )=0.000 E(NOE )=48.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2103.476 E(kin)=6853.750 temperature=500.721 | | Etotal =-8957.226 grad(E)=34.920 E(BOND)=2085.521 E(ANGL)=1954.935 | | E(DIHE)=1475.051 E(IMPR)=165.825 E(VDW )=219.225 E(ELEC)=-14917.457 | | E(HARM)=0.000 E(CDIH)=13.228 E(NCS )=0.000 E(NOE )=46.446 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.089 E(kin)=39.721 temperature=2.902 | | Etotal =45.933 grad(E)=0.260 E(BOND)=25.407 E(ANGL)=27.119 | | E(DIHE)=8.788 E(IMPR)=3.532 E(VDW )=20.131 E(ELEC)=38.136 | | E(HARM)=0.000 E(CDIH)=4.913 E(NCS )=0.000 E(NOE )=6.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-1849.596 E(kin)=6849.751 temperature=500.429 | | Etotal =-8699.347 grad(E)=35.221 E(BOND)=2116.385 E(ANGL)=1958.755 | | E(DIHE)=1527.626 E(IMPR)=166.586 E(VDW )=394.958 E(ELEC)=-14925.413 | | E(HARM)=0.000 E(CDIH)=14.424 E(NCS )=0.000 E(NOE )=47.332 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=493.044 E(kin)=46.341 temperature=3.386 | | Etotal =488.771 grad(E)=0.657 E(BOND)=78.730 E(ANGL)=51.639 | | E(DIHE)=73.948 E(IMPR)=12.908 E(VDW )=134.252 E(ELEC)=315.038 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=8.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 550176 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550620 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2174.953 E(kin)=6838.945 temperature=499.639 | | Etotal =-9013.898 grad(E)=34.962 E(BOND)=2089.620 E(ANGL)=1925.448 | | E(DIHE)=1506.044 E(IMPR)=164.684 E(VDW )=355.071 E(ELEC)=-15123.539 | | E(HARM)=0.000 E(CDIH)=11.983 E(NCS )=0.000 E(NOE )=56.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2209.895 E(kin)=6844.659 temperature=500.057 | | Etotal =-9054.555 grad(E)=34.769 E(BOND)=2078.008 E(ANGL)=1951.674 | | E(DIHE)=1486.950 E(IMPR)=166.851 E(VDW )=281.817 E(ELEC)=-15081.877 | | E(HARM)=0.000 E(CDIH)=11.129 E(NCS )=0.000 E(NOE )=50.895 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.608 E(kin)=41.078 temperature=3.001 | | Etotal =43.459 grad(E)=0.178 E(BOND)=31.540 E(ANGL)=32.973 | | E(DIHE)=9.831 E(IMPR)=2.771 E(VDW )=53.470 E(ELEC)=75.304 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=4.540 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-1859.333 E(kin)=6849.614 temperature=500.418 | | Etotal =-8708.947 grad(E)=35.209 E(BOND)=2115.347 E(ANGL)=1958.564 | | E(DIHE)=1526.526 E(IMPR)=166.594 E(VDW )=391.900 E(ELEC)=-14929.642 | | E(HARM)=0.000 E(CDIH)=14.335 E(NCS )=0.000 E(NOE )=47.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=489.851 E(kin)=46.214 temperature=3.376 | | Etotal =485.602 grad(E)=0.653 E(BOND)=78.080 E(ANGL)=51.237 | | E(DIHE)=73.258 E(IMPR)=12.741 E(VDW )=133.979 E(ELEC)=312.032 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=8.307 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 551552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 551839 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 552460 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2273.994 E(kin)=6792.471 temperature=496.244 | | Etotal =-9066.464 grad(E)=34.702 E(BOND)=2077.419 E(ANGL)=1877.592 | | E(DIHE)=1502.194 E(IMPR)=158.924 E(VDW )=270.442 E(ELEC)=-15006.842 | | E(HARM)=0.000 E(CDIH)=10.602 E(NCS )=0.000 E(NOE )=43.205 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2181.063 E(kin)=6854.205 temperature=500.754 | | Etotal =-9035.268 grad(E)=34.848 E(BOND)=2077.384 E(ANGL)=1920.355 | | E(DIHE)=1506.362 E(IMPR)=162.341 E(VDW )=309.339 E(ELEC)=-15067.484 | | E(HARM)=0.000 E(CDIH)=11.811 E(NCS )=0.000 E(NOE )=44.624 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.473 E(kin)=47.520 temperature=3.472 | | Etotal =63.938 grad(E)=0.238 E(BOND)=37.810 E(ANGL)=45.294 | | E(DIHE)=6.610 E(IMPR)=7.115 E(VDW )=54.281 E(ELEC)=50.887 | | E(HARM)=0.000 E(CDIH)=3.941 E(NCS )=0.000 E(NOE )=8.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1867.800 E(kin)=6849.734 temperature=500.427 | | Etotal =-8717.534 grad(E)=35.199 E(BOND)=2114.348 E(ANGL)=1957.558 | | E(DIHE)=1525.996 E(IMPR)=166.482 E(VDW )=389.728 E(ELEC)=-14933.269 | | E(HARM)=0.000 E(CDIH)=14.269 E(NCS )=0.000 E(NOE )=47.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=486.141 E(kin)=46.254 temperature=3.379 | | Etotal =482.120 grad(E)=0.648 E(BOND)=77.528 E(ANGL)=51.454 | | E(DIHE)=72.367 E(IMPR)=12.643 E(VDW )=133.155 E(ELEC)=308.799 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=8.315 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 552870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2236.300 E(kin)=6908.490 temperature=504.720 | | Etotal =-9144.789 grad(E)=34.351 E(BOND)=2037.335 E(ANGL)=2001.811 | | E(DIHE)=1464.907 E(IMPR)=175.359 E(VDW )=293.891 E(ELEC)=-15181.326 | | E(HARM)=0.000 E(CDIH)=14.308 E(NCS )=0.000 E(NOE )=48.926 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2209.077 E(kin)=6841.835 temperature=499.850 | | Etotal =-9050.912 grad(E)=34.842 E(BOND)=2075.591 E(ANGL)=1945.770 | | E(DIHE)=1485.461 E(IMPR)=167.167 E(VDW )=259.435 E(ELEC)=-15045.710 | | E(HARM)=0.000 E(CDIH)=15.346 E(NCS )=0.000 E(NOE )=46.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.019 E(kin)=43.864 temperature=3.205 | | Etotal =45.657 grad(E)=0.322 E(BOND)=41.797 E(ANGL)=30.129 | | E(DIHE)=8.234 E(IMPR)=5.737 E(VDW )=46.385 E(ELEC)=92.342 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=5.737 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1876.551 E(kin)=6849.532 temperature=500.412 | | Etotal =-8726.083 grad(E)=35.190 E(BOND)=2113.355 E(ANGL)=1957.256 | | E(DIHE)=1524.956 E(IMPR)=166.499 E(VDW )=386.387 E(ELEC)=-14936.152 | | E(HARM)=0.000 E(CDIH)=14.296 E(NCS )=0.000 E(NOE )=47.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=482.904 E(kin)=46.212 temperature=3.376 | | Etotal =478.863 grad(E)=0.644 E(BOND)=77.064 E(ANGL)=51.053 | | E(DIHE)=71.732 E(IMPR)=12.514 E(VDW )=133.248 E(ELEC)=305.689 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=8.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556135 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2503.269 E(kin)=6786.821 temperature=495.831 | | Etotal =-9290.089 grad(E)=34.827 E(BOND)=2055.063 E(ANGL)=1948.667 | | E(DIHE)=1496.065 E(IMPR)=167.842 E(VDW )=272.941 E(ELEC)=-15291.767 | | E(HARM)=0.000 E(CDIH)=12.959 E(NCS )=0.000 E(NOE )=48.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2357.552 E(kin)=6875.511 temperature=502.310 | | Etotal =-9233.063 grad(E)=34.667 E(BOND)=2066.304 E(ANGL)=1935.790 | | E(DIHE)=1482.177 E(IMPR)=175.522 E(VDW )=318.387 E(ELEC)=-15286.349 | | E(HARM)=0.000 E(CDIH)=14.546 E(NCS )=0.000 E(NOE )=60.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=72.824 E(kin)=40.413 temperature=2.952 | | Etotal =85.530 grad(E)=0.327 E(BOND)=35.288 E(ANGL)=39.490 | | E(DIHE)=14.108 E(IMPR)=5.209 E(VDW )=20.633 E(ELEC)=66.485 | | E(HARM)=0.000 E(CDIH)=4.000 E(NCS )=0.000 E(NOE )=8.420 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1888.576 E(kin)=6850.181 temperature=500.460 | | Etotal =-8738.757 grad(E)=35.177 E(BOND)=2112.178 E(ANGL)=1956.720 | | E(DIHE)=1523.887 E(IMPR)=166.725 E(VDW )=384.687 E(ELEC)=-14944.907 | | E(HARM)=0.000 E(CDIH)=14.302 E(NCS )=0.000 E(NOE )=47.652 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=482.844 E(kin)=46.254 temperature=3.379 | | Etotal =479.609 grad(E)=0.643 E(BOND)=76.652 E(ANGL)=50.906 | | E(DIHE)=71.179 E(IMPR)=12.464 E(VDW )=132.039 E(ELEC)=306.936 | | E(HARM)=0.000 E(CDIH)=4.637 E(NCS )=0.000 E(NOE )=8.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4592 SELRPN: 0 atoms have been selected out of 4592 CONS> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) EVALUATE: symbol $BATH set to 500.000 (real) X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 909.091 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 55.0000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 7.00000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 7.00000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 7.00000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : 0.03087 -0.00081 -0.02344 ang. mom. [amu A/ps] : 146116.25270 -16385.31190 47517.53852 kin. ener. [Kcal/mol] : 0.41243 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12001 exclusions, 4145 interactions(1-4) and 7856 GB exclusions NBONDS: found 556580 intra-atom interactions NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 0 exclusions, 0 interactions(1-4) and 0 GB exclusions NBONDS: found 0 intra-atom interactions --------------- 2-step Verlet initialization ---------------------------------- | E(kin)+E(total)=-1376.786 E(kin)=6829.523 temperature=498.951 | | Etotal =-8206.309 grad(E)=34.438 E(BOND)=2019.203 E(ANGL)=2003.794 | | E(DIHE)=2493.442 E(IMPR)=234.978 E(VDW )=272.941 E(ELEC)=-15291.767 | | E(HARM)=0.000 E(CDIH)=12.959 E(NCS )=0.000 E(NOE )=48.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556832 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557356 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1302.774 E(kin)=6801.040 temperature=496.870 | | Etotal =-8103.814 grad(E)=35.608 E(BOND)=2216.644 E(ANGL)=2009.727 | | E(DIHE)=2343.385 E(IMPR)=215.268 E(VDW )=336.750 E(ELEC)=-15289.978 | | E(HARM)=0.000 E(CDIH)=11.158 E(NCS )=0.000 E(NOE )=53.232 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1299.708 E(kin)=6835.949 temperature=499.420 | | Etotal =-8135.657 grad(E)=35.434 E(BOND)=2184.405 E(ANGL)=1993.076 | | E(DIHE)=2379.738 E(IMPR)=218.313 E(VDW )=316.287 E(ELEC)=-15300.902 | | E(HARM)=0.000 E(CDIH)=15.246 E(NCS )=0.000 E(NOE )=58.180 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.615 E(kin)=48.228 temperature=3.523 | | Etotal =45.018 grad(E)=0.258 E(BOND)=46.286 E(ANGL)=38.675 | | E(DIHE)=47.730 E(IMPR)=8.113 E(VDW )=21.196 E(ELEC)=30.058 | | E(HARM)=0.000 E(CDIH)=3.948 E(NCS )=0.000 E(NOE )=6.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559393 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1332.631 E(kin)=6863.084 temperature=501.403 | | Etotal =-8195.715 grad(E)=35.186 E(BOND)=2183.846 E(ANGL)=1915.634 | | E(DIHE)=2328.134 E(IMPR)=201.223 E(VDW )=314.245 E(ELEC)=-15214.426 | | E(HARM)=0.000 E(CDIH)=17.726 E(NCS )=0.000 E(NOE )=57.903 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1316.356 E(kin)=6847.981 temperature=500.299 | | Etotal =-8164.337 grad(E)=35.457 E(BOND)=2175.569 E(ANGL)=1969.910 | | E(DIHE)=2330.289 E(IMPR)=208.481 E(VDW )=328.410 E(ELEC)=-15236.468 | | E(HARM)=0.000 E(CDIH)=12.690 E(NCS )=0.000 E(NOE )=46.782 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.782 E(kin)=37.140 temperature=2.713 | | Etotal =41.412 grad(E)=0.268 E(BOND)=34.081 E(ANGL)=47.899 | | E(DIHE)=17.407 E(IMPR)=5.201 E(VDW )=24.694 E(ELEC)=47.114 | | E(HARM)=0.000 E(CDIH)=3.741 E(NCS )=0.000 E(NOE )=6.671 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1308.032 E(kin)=6841.965 temperature=499.860 | | Etotal =-8149.997 grad(E)=35.446 E(BOND)=2179.987 E(ANGL)=1981.493 | | E(DIHE)=2355.013 E(IMPR)=213.397 E(VDW )=322.349 E(ELEC)=-15268.685 | | E(HARM)=0.000 E(CDIH)=13.968 E(NCS )=0.000 E(NOE )=52.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=24.650 E(kin)=43.461 temperature=3.175 | | Etotal =45.568 grad(E)=0.263 E(BOND)=40.884 E(ANGL)=45.047 | | E(DIHE)=43.610 E(IMPR)=8.402 E(VDW )=23.796 E(ELEC)=50.985 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=8.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559442 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1368.946 E(kin)=6823.616 temperature=498.519 | | Etotal =-8192.562 grad(E)=35.209 E(BOND)=2153.929 E(ANGL)=2021.641 | | E(DIHE)=2317.028 E(IMPR)=199.024 E(VDW )=328.523 E(ELEC)=-15292.228 | | E(HARM)=0.000 E(CDIH)=17.473 E(NCS )=0.000 E(NOE )=62.050 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1339.385 E(kin)=6848.021 temperature=500.302 | | Etotal =-8187.406 grad(E)=35.411 E(BOND)=2166.923 E(ANGL)=1988.677 | | E(DIHE)=2327.278 E(IMPR)=204.015 E(VDW )=295.551 E(ELEC)=-15236.967 | | E(HARM)=0.000 E(CDIH)=13.879 E(NCS )=0.000 E(NOE )=53.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.050 E(kin)=47.089 temperature=3.440 | | Etotal =50.597 grad(E)=0.425 E(BOND)=33.023 E(ANGL)=38.174 | | E(DIHE)=7.214 E(IMPR)=7.923 E(VDW )=32.835 E(ELEC)=25.000 | | E(HARM)=0.000 E(CDIH)=4.520 E(NCS )=0.000 E(NOE )=8.282 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1318.483 E(kin)=6843.984 temperature=500.007 | | Etotal =-8162.467 grad(E)=35.434 E(BOND)=2175.633 E(ANGL)=1983.888 | | E(DIHE)=2345.768 E(IMPR)=210.270 E(VDW )=313.416 E(ELEC)=-15258.112 | | E(HARM)=0.000 E(CDIH)=13.938 E(NCS )=0.000 E(NOE )=52.733 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=26.841 E(kin)=44.794 temperature=3.273 | | Etotal =50.484 grad(E)=0.327 E(BOND)=38.933 E(ANGL)=43.012 | | E(DIHE)=38.160 E(IMPR)=9.357 E(VDW )=29.941 E(ELEC)=46.528 | | E(HARM)=0.000 E(CDIH)=4.214 E(NCS )=0.000 E(NOE )=8.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559844 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559962 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1337.145 E(kin)=6783.152 temperature=495.563 | | Etotal =-8120.297 grad(E)=36.056 E(BOND)=2254.790 E(ANGL)=2003.200 | | E(DIHE)=2299.791 E(IMPR)=225.213 E(VDW )=386.316 E(ELEC)=-15366.162 | | E(HARM)=0.000 E(CDIH)=16.669 E(NCS )=0.000 E(NOE )=59.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1308.487 E(kin)=6840.739 temperature=499.770 | | Etotal =-8149.226 grad(E)=35.483 E(BOND)=2183.108 E(ANGL)=2026.741 | | E(DIHE)=2308.474 E(IMPR)=212.473 E(VDW )=375.456 E(ELEC)=-15320.279 | | E(HARM)=0.000 E(CDIH)=13.363 E(NCS )=0.000 E(NOE )=51.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.052 E(kin)=44.533 temperature=3.253 | | Etotal =48.384 grad(E)=0.366 E(BOND)=41.580 E(ANGL)=35.388 | | E(DIHE)=12.273 E(IMPR)=4.793 E(VDW )=19.144 E(ELEC)=33.045 | | E(HARM)=0.000 E(CDIH)=4.750 E(NCS )=0.000 E(NOE )=10.772 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1315.984 E(kin)=6843.173 temperature=499.948 | | Etotal =-8159.156 grad(E)=35.446 E(BOND)=2177.501 E(ANGL)=1994.601 | | E(DIHE)=2336.445 E(IMPR)=210.820 E(VDW )=328.926 E(ELEC)=-15273.654 | | E(HARM)=0.000 E(CDIH)=13.794 E(NCS )=0.000 E(NOE )=52.409 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=26.995 E(kin)=44.751 temperature=3.269 | | Etotal =50.295 grad(E)=0.338 E(BOND)=39.743 E(ANGL)=45.221 | | E(DIHE)=37.291 E(IMPR)=8.504 E(VDW )=38.544 E(ELEC)=51.199 | | E(HARM)=0.000 E(CDIH)=4.361 E(NCS )=0.000 E(NOE )=9.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 475.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 826.446 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 60.5000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 9.80000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 9.80000 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 9.80000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : -0.00966 -0.00799 0.05663 ang. mom. [amu A/ps] :-523244.57018 228840.69892 -74703.62638 kin. ener. [Kcal/mol] : 0.92315 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-1532.308 E(kin)=6484.810 temperature=473.767 | | Etotal =-8017.117 grad(E)=35.555 E(BOND)=2212.879 E(ANGL)=2058.205 | | E(DIHE)=2299.791 E(IMPR)=315.299 E(VDW )=386.316 E(ELEC)=-15366.162 | | E(HARM)=0.000 E(CDIH)=16.669 E(NCS )=0.000 E(NOE )=59.887 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559703 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559459 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1910.095 E(kin)=6509.959 temperature=475.604 | | Etotal =-8420.054 grad(E)=34.839 E(BOND)=2121.745 E(ANGL)=1897.913 | | E(DIHE)=2319.160 E(IMPR)=237.265 E(VDW )=265.014 E(ELEC)=-15332.972 | | E(HARM)=0.000 E(CDIH)=28.457 E(NCS )=0.000 E(NOE )=43.364 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1790.121 E(kin)=6548.195 temperature=478.397 | | Etotal =-8338.316 grad(E)=34.738 E(BOND)=2127.351 E(ANGL)=1971.965 | | E(DIHE)=2298.022 E(IMPR)=263.074 E(VDW )=320.248 E(ELEC)=-15382.918 | | E(HARM)=0.000 E(CDIH)=13.646 E(NCS )=0.000 E(NOE )=50.295 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=125.410 E(kin)=46.922 temperature=3.428 | | Etotal =105.154 grad(E)=0.275 E(BOND)=45.377 E(ANGL)=45.308 | | E(DIHE)=18.711 E(IMPR)=23.363 E(VDW )=34.525 E(ELEC)=38.246 | | E(HARM)=0.000 E(CDIH)=4.131 E(NCS )=0.000 E(NOE )=4.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558693 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558461 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558422 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1961.412 E(kin)=6485.717 temperature=473.833 | | Etotal =-8447.129 grad(E)=34.639 E(BOND)=2178.323 E(ANGL)=1882.120 | | E(DIHE)=2297.584 E(IMPR)=225.039 E(VDW )=401.921 E(ELEC)=-15497.308 | | E(HARM)=0.000 E(CDIH)=8.716 E(NCS )=0.000 E(NOE )=56.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1907.469 E(kin)=6507.584 temperature=475.430 | | Etotal =-8415.053 grad(E)=34.573 E(BOND)=2119.235 E(ANGL)=1919.061 | | E(DIHE)=2301.699 E(IMPR)=226.952 E(VDW )=327.781 E(ELEC)=-15370.529 | | E(HARM)=0.000 E(CDIH)=12.906 E(NCS )=0.000 E(NOE )=47.842 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.429 E(kin)=43.986 temperature=3.214 | | Etotal =53.531 grad(E)=0.411 E(BOND)=46.603 E(ANGL)=37.530 | | E(DIHE)=10.624 E(IMPR)=6.913 E(VDW )=37.210 E(ELEC)=51.098 | | E(HARM)=0.000 E(CDIH)=5.260 E(NCS )=0.000 E(NOE )=7.841 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1848.795 E(kin)=6527.890 temperature=476.914 | | Etotal =-8376.684 grad(E)=34.656 E(BOND)=2123.293 E(ANGL)=1945.513 | | E(DIHE)=2299.860 E(IMPR)=245.013 E(VDW )=324.015 E(ELEC)=-15376.724 | | E(HARM)=0.000 E(CDIH)=13.276 E(NCS )=0.000 E(NOE )=49.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=107.508 E(kin)=49.805 temperature=3.639 | | Etotal =91.835 grad(E)=0.359 E(BOND)=46.173 E(ANGL)=49.299 | | E(DIHE)=15.325 E(IMPR)=24.960 E(VDW )=36.090 E(ELEC)=45.555 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=6.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557471 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557487 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2014.833 E(kin)=6523.732 temperature=476.610 | | Etotal =-8538.566 grad(E)=34.769 E(BOND)=2115.213 E(ANGL)=1892.548 | | E(DIHE)=2293.425 E(IMPR)=251.217 E(VDW )=367.074 E(ELEC)=-15534.310 | | E(HARM)=0.000 E(CDIH)=21.719 E(NCS )=0.000 E(NOE )=54.549 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1999.784 E(kin)=6510.339 temperature=475.632 | | Etotal =-8510.123 grad(E)=34.473 E(BOND)=2105.973 E(ANGL)=1872.585 | | E(DIHE)=2305.019 E(IMPR)=234.128 E(VDW )=379.085 E(ELEC)=-15470.118 | | E(HARM)=0.000 E(CDIH)=14.026 E(NCS )=0.000 E(NOE )=49.179 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.220 E(kin)=40.511 temperature=2.960 | | Etotal =48.109 grad(E)=0.398 E(BOND)=47.885 E(ANGL)=36.023 | | E(DIHE)=7.475 E(IMPR)=9.750 E(VDW )=20.486 E(ELEC)=38.437 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=8.874 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1899.124 E(kin)=6522.040 temperature=476.487 | | Etotal =-8421.164 grad(E)=34.595 E(BOND)=2117.520 E(ANGL)=1921.204 | | E(DIHE)=2301.580 E(IMPR)=241.385 E(VDW )=342.371 E(ELEC)=-15407.855 | | E(HARM)=0.000 E(CDIH)=13.526 E(NCS )=0.000 E(NOE )=49.105 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.873 E(kin)=47.636 temperature=3.480 | | Etotal =101.739 grad(E)=0.382 E(BOND)=47.458 E(ANGL)=56.874 | | E(DIHE)=13.458 E(IMPR)=21.757 E(VDW )=41.014 E(ELEC)=61.760 | | E(HARM)=0.000 E(CDIH)=4.465 E(NCS )=0.000 E(NOE )=7.477 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557393 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557091 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2014.018 E(kin)=6493.689 temperature=474.415 | | Etotal =-8507.707 grad(E)=34.457 E(BOND)=2143.593 E(ANGL)=1944.987 | | E(DIHE)=2305.292 E(IMPR)=235.408 E(VDW )=349.087 E(ELEC)=-15544.693 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=45.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2057.871 E(kin)=6499.135 temperature=474.813 | | Etotal =-8557.005 grad(E)=34.437 E(BOND)=2101.346 E(ANGL)=1897.487 | | E(DIHE)=2300.486 E(IMPR)=235.405 E(VDW )=371.442 E(ELEC)=-15526.497 | | E(HARM)=0.000 E(CDIH)=14.077 E(NCS )=0.000 E(NOE )=49.249 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.393 E(kin)=53.435 temperature=3.904 | | Etotal =58.188 grad(E)=0.437 E(BOND)=55.982 E(ANGL)=40.141 | | E(DIHE)=8.902 E(IMPR)=6.771 E(VDW )=23.146 E(ELEC)=49.124 | | E(HARM)=0.000 E(CDIH)=5.127 E(NCS )=0.000 E(NOE )=5.012 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1938.811 E(kin)=6516.313 temperature=476.068 | | Etotal =-8455.124 grad(E)=34.555 E(BOND)=2113.476 E(ANGL)=1915.275 | | E(DIHE)=2301.306 E(IMPR)=239.890 E(VDW )=349.639 E(ELEC)=-15437.516 | | E(HARM)=0.000 E(CDIH)=13.664 E(NCS )=0.000 E(NOE )=49.141 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=120.685 E(kin)=50.140 temperature=3.663 | | Etotal =109.861 grad(E)=0.403 E(BOND)=50.217 E(ANGL)=54.169 | | E(DIHE)=12.485 E(IMPR)=19.318 E(VDW )=39.421 E(ELEC)=78.123 | | E(HARM)=0.000 E(CDIH)=4.645 E(NCS )=0.000 E(NOE )=6.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 450.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 751.315 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 66.5500 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 13.7200 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 13.7200 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 13.7200 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : -0.05367 -0.00432 0.00912 ang. mom. [amu A/ps] :-117532.94476-333479.11754 44662.95263 kin. ener. [Kcal/mol] : 0.81824 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-2311.384 E(kin)=6081.866 temperature=444.328 | | Etotal =-8393.250 grad(E)=34.093 E(BOND)=2108.340 E(ANGL)=2000.534 | | E(DIHE)=2305.292 E(IMPR)=329.571 E(VDW )=349.087 E(ELEC)=-15544.693 | | E(HARM)=0.000 E(CDIH)=13.196 E(NCS )=0.000 E(NOE )=45.424 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 556420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555720 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2516.704 E(kin)=6178.078 temperature=451.358 | | Etotal =-8694.783 grad(E)=33.725 E(BOND)=2113.174 E(ANGL)=1791.577 | | E(DIHE)=2289.821 E(IMPR)=261.243 E(VDW )=347.277 E(ELEC)=-15574.236 | | E(HARM)=0.000 E(CDIH)=17.934 E(NCS )=0.000 E(NOE )=58.428 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2447.018 E(kin)=6187.664 temperature=452.058 | | Etotal =-8634.682 grad(E)=33.570 E(BOND)=2036.086 E(ANGL)=1867.031 | | E(DIHE)=2295.189 E(IMPR)=285.883 E(VDW )=355.417 E(ELEC)=-15539.717 | | E(HARM)=0.000 E(CDIH)=15.849 E(NCS )=0.000 E(NOE )=49.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=84.507 E(kin)=69.758 temperature=5.096 | | Etotal =96.343 grad(E)=0.392 E(BOND)=54.825 E(ANGL)=40.837 | | E(DIHE)=6.959 E(IMPR)=15.624 E(VDW )=16.167 E(ELEC)=54.881 | | E(HARM)=0.000 E(CDIH)=3.414 E(NCS )=0.000 E(NOE )=5.404 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554805 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2695.907 E(kin)=6229.903 temperature=455.144 | | Etotal =-8925.810 grad(E)=33.172 E(BOND)=2075.781 E(ANGL)=1720.897 | | E(DIHE)=2282.293 E(IMPR)=250.514 E(VDW )=284.896 E(ELEC)=-15592.023 | | E(HARM)=0.000 E(CDIH)=6.819 E(NCS )=0.000 E(NOE )=45.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2624.755 E(kin)=6181.673 temperature=451.620 | | Etotal =-8806.428 grad(E)=33.360 E(BOND)=2015.733 E(ANGL)=1778.368 | | E(DIHE)=2285.473 E(IMPR)=252.701 E(VDW )=359.919 E(ELEC)=-15558.617 | | E(HARM)=0.000 E(CDIH)=12.134 E(NCS )=0.000 E(NOE )=47.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=46.991 E(kin)=52.077 temperature=3.805 | | Etotal =64.166 grad(E)=0.274 E(BOND)=53.036 E(ANGL)=31.439 | | E(DIHE)=11.821 E(IMPR)=8.926 E(VDW )=44.917 E(ELEC)=47.763 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=7.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2535.886 E(kin)=6184.668 temperature=451.839 | | Etotal =-8720.555 grad(E)=33.465 E(BOND)=2025.910 E(ANGL)=1822.700 | | E(DIHE)=2290.331 E(IMPR)=269.292 E(VDW )=357.668 E(ELEC)=-15549.167 | | E(HARM)=0.000 E(CDIH)=13.992 E(NCS )=0.000 E(NOE )=48.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=112.126 E(kin)=61.629 temperature=4.502 | | Etotal =118.633 grad(E)=0.354 E(BOND)=54.890 E(ANGL)=57.387 | | E(DIHE)=10.848 E(IMPR)=20.908 E(VDW )=33.830 E(ELEC)=52.306 | | E(HARM)=0.000 E(CDIH)=3.976 E(NCS )=0.000 E(NOE )=6.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554311 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554501 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2829.712 E(kin)=6230.163 temperature=455.163 | | Etotal =-9059.875 grad(E)=32.636 E(BOND)=1945.189 E(ANGL)=1766.003 | | E(DIHE)=2279.761 E(IMPR)=243.325 E(VDW )=327.940 E(ELEC)=-15681.663 | | E(HARM)=0.000 E(CDIH)=10.824 E(NCS )=0.000 E(NOE )=48.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2781.064 E(kin)=6174.852 temperature=451.122 | | Etotal =-8955.916 grad(E)=33.166 E(BOND)=1997.643 E(ANGL)=1771.733 | | E(DIHE)=2285.267 E(IMPR)=257.735 E(VDW )=312.006 E(ELEC)=-15643.338 | | E(HARM)=0.000 E(CDIH)=11.918 E(NCS )=0.000 E(NOE )=51.119 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.290 E(kin)=39.799 temperature=2.908 | | Etotal =48.356 grad(E)=0.239 E(BOND)=39.673 E(ANGL)=37.265 | | E(DIHE)=8.944 E(IMPR)=9.907 E(VDW )=36.216 E(ELEC)=65.663 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=6.131 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-2617.612 E(kin)=6181.396 temperature=451.600 | | Etotal =-8799.009 grad(E)=33.365 E(BOND)=2016.488 E(ANGL)=1805.711 | | E(DIHE)=2288.643 E(IMPR)=265.440 E(VDW )=342.447 E(ELEC)=-15580.557 | | E(HARM)=0.000 E(CDIH)=13.300 E(NCS )=0.000 E(NOE )=49.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=148.925 E(kin)=55.511 temperature=4.056 | | Etotal =149.906 grad(E)=0.350 E(BOND)=52.065 E(ANGL)=56.883 | | E(DIHE)=10.527 E(IMPR)=18.811 E(VDW )=40.786 E(ELEC)=72.331 | | E(HARM)=0.000 E(CDIH)=3.773 E(NCS )=0.000 E(NOE )=6.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 554624 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 554943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555357 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2788.879 E(kin)=6155.698 temperature=449.722 | | Etotal =-8944.577 grad(E)=33.259 E(BOND)=1951.698 E(ANGL)=1825.352 | | E(DIHE)=2298.584 E(IMPR)=250.209 E(VDW )=406.406 E(ELEC)=-15760.126 | | E(HARM)=0.000 E(CDIH)=13.841 E(NCS )=0.000 E(NOE )=69.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2807.218 E(kin)=6154.277 temperature=449.619 | | Etotal =-8961.494 grad(E)=33.119 E(BOND)=1999.499 E(ANGL)=1773.138 | | E(DIHE)=2283.911 E(IMPR)=262.767 E(VDW )=369.416 E(ELEC)=-15710.925 | | E(HARM)=0.000 E(CDIH)=11.738 E(NCS )=0.000 E(NOE )=48.961 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.920 E(kin)=57.904 temperature=4.230 | | Etotal =60.132 grad(E)=0.366 E(BOND)=42.349 E(ANGL)=38.050 | | E(DIHE)=7.405 E(IMPR)=8.633 E(VDW )=21.302 E(ELEC)=39.581 | | E(HARM)=0.000 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=8.689 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2665.014 E(kin)=6174.616 temperature=451.105 | | Etotal =-8839.630 grad(E)=33.304 E(BOND)=2012.240 E(ANGL)=1797.568 | | E(DIHE)=2287.460 E(IMPR)=264.772 E(VDW )=349.190 E(ELEC)=-15613.149 | | E(HARM)=0.000 E(CDIH)=12.910 E(NCS )=0.000 E(NOE )=49.380 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=153.570 E(kin)=57.334 temperature=4.189 | | Etotal =150.692 grad(E)=0.369 E(BOND)=50.354 E(ANGL)=54.659 | | E(DIHE)=10.051 E(IMPR)=16.892 E(VDW )=38.697 E(ELEC)=86.616 | | E(HARM)=0.000 E(CDIH)=3.557 E(NCS )=0.000 E(NOE )=7.106 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 425.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 683.013 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 73.2050 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 19.2080 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 19.2080 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 19.2080 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : 0.01616 0.07785 0.04158 ang. mom. [amu A/ps] : -9559.29130 -63100.93502 70026.18705 kin. ener. [Kcal/mol] : 2.20908 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-2965.804 E(kin)=5859.026 temperature=428.048 | | Etotal =-8824.830 grad(E)=32.981 E(BOND)=1918.057 E(ANGL)=1878.655 | | E(DIHE)=2298.584 E(IMPR)=350.293 E(VDW )=406.406 E(ELEC)=-15760.126 | | E(HARM)=0.000 E(CDIH)=13.841 E(NCS )=0.000 E(NOE )=69.459 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555581 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3389.799 E(kin)=5827.970 temperature=425.779 | | Etotal =-9217.769 grad(E)=32.316 E(BOND)=1898.311 E(ANGL)=1693.033 | | E(DIHE)=2279.743 E(IMPR)=267.616 E(VDW )=336.383 E(ELEC)=-15767.442 | | E(HARM)=0.000 E(CDIH)=9.026 E(NCS )=0.000 E(NOE )=65.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3224.505 E(kin)=5868.963 temperature=428.774 | | Etotal =-9093.468 grad(E)=32.603 E(BOND)=1953.562 E(ANGL)=1719.963 | | E(DIHE)=2289.574 E(IMPR)=286.144 E(VDW )=372.537 E(ELEC)=-15785.039 | | E(HARM)=0.000 E(CDIH)=12.354 E(NCS )=0.000 E(NOE )=57.437 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=130.811 E(kin)=40.655 temperature=2.970 | | Etotal =114.886 grad(E)=0.271 E(BOND)=34.348 E(ANGL)=45.145 | | E(DIHE)=7.966 E(IMPR)=21.065 E(VDW )=33.268 E(ELEC)=28.549 | | E(HARM)=0.000 E(CDIH)=4.207 E(NCS )=0.000 E(NOE )=8.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555809 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3396.975 E(kin)=5821.254 temperature=425.289 | | Etotal =-9218.229 grad(E)=32.269 E(BOND)=1903.892 E(ANGL)=1683.771 | | E(DIHE)=2300.543 E(IMPR)=261.228 E(VDW )=401.223 E(ELEC)=-15832.944 | | E(HARM)=0.000 E(CDIH)=15.296 E(NCS )=0.000 E(NOE )=48.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3401.020 E(kin)=5817.465 temperature=425.012 | | Etotal =-9218.485 grad(E)=32.376 E(BOND)=1918.749 E(ANGL)=1693.382 | | E(DIHE)=2292.213 E(IMPR)=269.461 E(VDW )=353.356 E(ELEC)=-15806.022 | | E(HARM)=0.000 E(CDIH)=12.092 E(NCS )=0.000 E(NOE )=48.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.794 E(kin)=31.604 temperature=2.309 | | Etotal =36.479 grad(E)=0.161 E(BOND)=23.616 E(ANGL)=30.075 | | E(DIHE)=7.934 E(IMPR)=7.918 E(VDW )=15.372 E(ELEC)=27.564 | | E(HARM)=0.000 E(CDIH)=4.273 E(NCS )=0.000 E(NOE )=6.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3312.763 E(kin)=5843.214 temperature=426.893 | | Etotal =-9155.976 grad(E)=32.489 E(BOND)=1936.155 E(ANGL)=1706.673 | | E(DIHE)=2290.893 E(IMPR)=277.802 E(VDW )=362.947 E(ELEC)=-15795.531 | | E(HARM)=0.000 E(CDIH)=12.223 E(NCS )=0.000 E(NOE )=52.860 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.860 E(kin)=44.596 temperature=3.258 | | Etotal =105.698 grad(E)=0.250 E(BOND)=34.231 E(ANGL)=40.595 | | E(DIHE)=8.059 E(IMPR)=17.967 E(VDW )=27.632 E(ELEC)=29.958 | | E(HARM)=0.000 E(CDIH)=4.242 E(NCS )=0.000 E(NOE )=8.770 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 555875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556524 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556963 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3426.147 E(kin)=5845.992 temperature=427.096 | | Etotal =-9272.139 grad(E)=32.116 E(BOND)=1908.495 E(ANGL)=1690.494 | | E(DIHE)=2267.356 E(IMPR)=265.726 E(VDW )=362.857 E(ELEC)=-15832.865 | | E(HARM)=0.000 E(CDIH)=10.757 E(NCS )=0.000 E(NOE )=55.041 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3419.334 E(kin)=5821.767 temperature=425.326 | | Etotal =-9241.101 grad(E)=32.362 E(BOND)=1918.487 E(ANGL)=1677.091 | | E(DIHE)=2285.260 E(IMPR)=263.589 E(VDW )=396.632 E(ELEC)=-15843.119 | | E(HARM)=0.000 E(CDIH)=9.960 E(NCS )=0.000 E(NOE )=51.000 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.259 E(kin)=40.677 temperature=2.972 | | Etotal =43.904 grad(E)=0.210 E(BOND)=30.572 E(ANGL)=25.600 | | E(DIHE)=11.936 E(IMPR)=14.156 E(VDW )=12.241 E(ELEC)=22.293 | | E(HARM)=0.000 E(CDIH)=2.082 E(NCS )=0.000 E(NOE )=6.225 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-3348.286 E(kin)=5836.065 temperature=426.371 | | Etotal =-9184.351 grad(E)=32.447 E(BOND)=1930.266 E(ANGL)=1696.812 | | E(DIHE)=2289.015 E(IMPR)=273.065 E(VDW )=374.175 E(ELEC)=-15811.393 | | E(HARM)=0.000 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=52.240 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=117.501 E(kin)=44.493 temperature=3.251 | | Etotal =98.493 grad(E)=0.245 E(BOND)=34.089 E(ANGL)=38.879 | | E(DIHE)=9.891 E(IMPR)=18.080 E(VDW )=28.480 E(ELEC)=35.598 | | E(HARM)=0.000 E(CDIH)=3.818 E(NCS )=0.000 E(NOE )=8.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 557097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557498 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 557868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3432.159 E(kin)=5828.868 temperature=425.845 | | Etotal =-9261.028 grad(E)=32.402 E(BOND)=1945.704 E(ANGL)=1662.163 | | E(DIHE)=2283.337 E(IMPR)=293.622 E(VDW )=334.050 E(ELEC)=-15842.233 | | E(HARM)=0.000 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=52.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3468.619 E(kin)=5817.958 temperature=425.048 | | Etotal =-9286.577 grad(E)=32.306 E(BOND)=1913.721 E(ANGL)=1686.229 | | E(DIHE)=2283.009 E(IMPR)=278.936 E(VDW )=371.946 E(ELEC)=-15880.857 | | E(HARM)=0.000 E(CDIH)=11.633 E(NCS )=0.000 E(NOE )=48.806 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.348 E(kin)=36.816 temperature=2.690 | | Etotal =42.584 grad(E)=0.150 E(BOND)=29.245 E(ANGL)=21.276 | | E(DIHE)=8.058 E(IMPR)=16.195 E(VDW )=18.513 E(ELEC)=29.554 | | E(HARM)=0.000 E(CDIH)=1.495 E(NCS )=0.000 E(NOE )=3.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3378.369 E(kin)=5831.538 temperature=426.040 | | Etotal =-9209.908 grad(E)=32.412 E(BOND)=1926.130 E(ANGL)=1694.166 | | E(DIHE)=2287.514 E(IMPR)=274.532 E(VDW )=373.618 E(ELEC)=-15828.759 | | E(HARM)=0.000 E(CDIH)=11.510 E(NCS )=0.000 E(NOE )=51.382 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=115.199 E(kin)=43.417 temperature=3.172 | | Etotal =98.429 grad(E)=0.233 E(BOND)=33.715 E(ANGL)=35.607 | | E(DIHE)=9.817 E(IMPR)=17.810 E(VDW )=26.362 E(ELEC)=45.536 | | E(HARM)=0.000 E(CDIH)=3.391 E(NCS )=0.000 E(NOE )=7.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 400.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 620.921 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 80.5255 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 26.8912 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 26.8912 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 26.8912 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : -0.01355 -0.04051 -0.02183 ang. mom. [amu A/ps] : 49209.88170 -22433.34270-115564.99219 kin. ener. [Kcal/mol] : 0.63148 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-3673.039 E(kin)=5455.734 temperature=398.585 | | Etotal =-9128.773 grad(E)=32.152 E(BOND)=1912.848 E(ANGL)=1709.824 | | E(DIHE)=2283.337 E(IMPR)=411.071 E(VDW )=334.050 E(ELEC)=-15842.233 | | E(HARM)=0.000 E(CDIH)=10.060 E(NCS )=0.000 E(NOE )=52.269 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 558557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4042.169 E(kin)=5486.476 temperature=400.831 | | Etotal =-9528.645 grad(E)=31.399 E(BOND)=1841.306 E(ANGL)=1598.711 | | E(DIHE)=2282.081 E(IMPR)=278.219 E(VDW )=359.223 E(ELEC)=-15956.884 | | E(HARM)=0.000 E(CDIH)=12.881 E(NCS )=0.000 E(NOE )=55.817 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3901.963 E(kin)=5520.565 temperature=403.321 | | Etotal =-9422.528 grad(E)=31.756 E(BOND)=1869.267 E(ANGL)=1620.764 | | E(DIHE)=2282.493 E(IMPR)=305.428 E(VDW )=360.513 E(ELEC)=-15922.215 | | E(HARM)=0.000 E(CDIH)=12.939 E(NCS )=0.000 E(NOE )=48.283 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.381 E(kin)=39.399 temperature=2.878 | | Etotal =110.878 grad(E)=0.258 E(BOND)=37.382 E(ANGL)=43.774 | | E(DIHE)=11.749 E(IMPR)=36.340 E(VDW )=13.735 E(ELEC)=35.032 | | E(HARM)=0.000 E(CDIH)=4.134 E(NCS )=0.000 E(NOE )=4.308 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 559030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559426 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 559749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560021 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 560419 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4165.588 E(kin)=5415.715 temperature=395.661 | | Etotal =-9581.303 grad(E)=31.247 E(BOND)=1841.706 E(ANGL)=1597.929 | | E(DIHE)=2289.100 E(IMPR)=269.652 E(VDW )=494.912 E(ELEC)=-16121.553 | | E(HARM)=0.000 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=41.798 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4141.650 E(kin)=5488.197 temperature=400.956 | | Etotal =-9629.848 grad(E)=31.414 E(BOND)=1850.434 E(ANGL)=1553.260 | | E(DIHE)=2283.809 E(IMPR)=267.464 E(VDW )=423.909 E(ELEC)=-16068.179 | | E(HARM)=0.000 E(CDIH)=8.697 E(NCS )=0.000 E(NOE )=50.757 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.043 E(kin)=36.468 temperature=2.664 | | Etotal =48.502 grad(E)=0.212 E(BOND)=27.692 E(ANGL)=33.142 | | E(DIHE)=7.320 E(IMPR)=12.665 E(VDW )=32.474 E(ELEC)=44.590 | | E(HARM)=0.000 E(CDIH)=1.730 E(NCS )=0.000 E(NOE )=6.076 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4021.807 E(kin)=5504.381 temperature=402.139 | | Etotal =-9526.188 grad(E)=31.585 E(BOND)=1859.850 E(ANGL)=1587.012 | | E(DIHE)=2283.151 E(IMPR)=286.446 E(VDW )=392.211 E(ELEC)=-15995.197 | | E(HARM)=0.000 E(CDIH)=10.818 E(NCS )=0.000 E(NOE )=49.520 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=153.790 E(kin)=41.268 temperature=3.015 | | Etotal =134.419 grad(E)=0.291 E(BOND)=34.217 E(ANGL)=51.444 | | E(DIHE)=9.810 E(IMPR)=33.178 E(VDW )=40.329 E(ELEC)=83.271 | | E(HARM)=0.000 E(CDIH)=3.813 E(NCS )=0.000 E(NOE )=5.410 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 560898 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561779 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4325.902 E(kin)=5429.941 temperature=396.700 | | Etotal =-9755.844 grad(E)=31.228 E(BOND)=1827.242 E(ANGL)=1583.045 | | E(DIHE)=2293.962 E(IMPR)=268.499 E(VDW )=531.947 E(ELEC)=-16312.169 | | E(HARM)=0.000 E(CDIH)=6.835 E(NCS )=0.000 E(NOE )=44.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4248.961 E(kin)=5495.677 temperature=401.503 | | Etotal =-9744.637 grad(E)=31.257 E(BOND)=1836.976 E(ANGL)=1561.983 | | E(DIHE)=2283.711 E(IMPR)=273.060 E(VDW )=482.649 E(ELEC)=-16231.472 | | E(HARM)=0.000 E(CDIH)=9.696 E(NCS )=0.000 E(NOE )=38.760 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=87.591 E(kin)=46.750 temperature=3.415 | | Etotal =91.853 grad(E)=0.237 E(BOND)=31.194 E(ANGL)=31.027 | | E(DIHE)=5.318 E(IMPR)=6.295 E(VDW )=32.317 E(ELEC)=71.204 | | E(HARM)=0.000 E(CDIH)=2.241 E(NCS )=0.000 E(NOE )=5.210 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4097.525 E(kin)=5501.480 temperature=401.927 | | Etotal =-9599.004 grad(E)=31.476 E(BOND)=1852.226 E(ANGL)=1578.669 | | E(DIHE)=2283.338 E(IMPR)=281.984 E(VDW )=422.357 E(ELEC)=-16073.955 | | E(HARM)=0.000 E(CDIH)=10.444 E(NCS )=0.000 E(NOE )=45.933 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.602 E(kin)=43.367 temperature=3.168 | | Etotal =159.570 grad(E)=0.315 E(BOND)=34.945 E(ANGL)=47.164 | | E(DIHE)=8.582 E(IMPR)=28.052 E(VDW )=57.008 E(ELEC)=136.816 | | E(HARM)=0.000 E(CDIH)=3.413 E(NCS )=0.000 E(NOE )=7.368 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 562196 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563526 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564141 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4359.193 E(kin)=5538.804 temperature=404.653 | | Etotal =-9897.997 grad(E)=30.903 E(BOND)=1760.662 E(ANGL)=1572.390 | | E(DIHE)=2266.024 E(IMPR)=273.216 E(VDW )=532.966 E(ELEC)=-16360.499 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=48.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4362.884 E(kin)=5481.728 temperature=400.484 | | Etotal =-9844.612 grad(E)=31.118 E(BOND)=1831.651 E(ANGL)=1546.713 | | E(DIHE)=2272.155 E(IMPR)=270.574 E(VDW )=569.722 E(ELEC)=-16392.094 | | E(HARM)=0.000 E(CDIH)=8.468 E(NCS )=0.000 E(NOE )=48.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.427 E(kin)=38.094 temperature=2.783 | | Etotal =39.579 grad(E)=0.229 E(BOND)=33.255 E(ANGL)=30.230 | | E(DIHE)=8.283 E(IMPR)=5.918 E(VDW )=24.888 E(ELEC)=31.835 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=2.580 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4163.864 E(kin)=5496.542 temperature=401.566 | | Etotal =-9660.406 grad(E)=31.386 E(BOND)=1847.082 E(ANGL)=1570.680 | | E(DIHE)=2280.542 E(IMPR)=279.132 E(VDW )=459.198 E(ELEC)=-16153.490 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=46.500 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=188.966 E(kin)=42.970 temperature=3.139 | | Etotal =175.497 grad(E)=0.334 E(BOND)=35.661 E(ANGL)=45.697 | | E(DIHE)=9.790 E(IMPR)=24.967 E(VDW )=81.634 E(ELEC)=182.399 | | E(HARM)=0.000 E(CDIH)=3.343 E(NCS )=0.000 E(NOE )=6.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 375.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 564.474 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 88.5781 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 37.6477 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 37.6477 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 37.6477 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : 0.01132 -0.00263 -0.02592 ang. mom. [amu A/ps] : 121873.01374 59696.18523-101672.06177 kin. ener. [Kcal/mol] : 0.22137 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-4549.213 E(kin)=5222.158 temperature=381.520 | | Etotal =-9771.371 grad(E)=30.744 E(BOND)=1729.981 E(ANGL)=1620.411 | | E(DIHE)=2266.024 E(IMPR)=382.503 E(VDW )=532.966 E(ELEC)=-16360.499 | | E(HARM)=0.000 E(CDIH)=9.104 E(NCS )=0.000 E(NOE )=48.140 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564497 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564239 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4930.881 E(kin)=5149.903 temperature=376.241 | | Etotal =-10080.784 grad(E)=30.069 E(BOND)=1745.352 E(ANGL)=1491.576 | | E(DIHE)=2298.042 E(IMPR)=276.960 E(VDW )=528.612 E(ELEC)=-16473.870 | | E(HARM)=0.000 E(CDIH)=7.639 E(NCS )=0.000 E(NOE )=44.905 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4754.315 E(kin)=5178.111 temperature=378.302 | | Etotal =-9932.426 grad(E)=30.515 E(BOND)=1772.939 E(ANGL)=1540.409 | | E(DIHE)=2281.970 E(IMPR)=300.325 E(VDW )=548.715 E(ELEC)=-16435.747 | | E(HARM)=0.000 E(CDIH)=9.776 E(NCS )=0.000 E(NOE )=49.187 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=119.184 E(kin)=34.295 temperature=2.505 | | Etotal =118.041 grad(E)=0.283 E(BOND)=35.506 E(ANGL)=39.460 | | E(DIHE)=9.018 E(IMPR)=20.490 E(VDW )=22.614 E(ELEC)=50.864 | | E(HARM)=0.000 E(CDIH)=2.751 E(NCS )=0.000 E(NOE )=5.970 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564402 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564530 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5032.021 E(kin)=5114.304 temperature=373.640 | | Etotal =-10146.325 grad(E)=30.345 E(BOND)=1765.337 E(ANGL)=1514.863 | | E(DIHE)=2279.166 E(IMPR)=279.538 E(VDW )=521.763 E(ELEC)=-16553.150 | | E(HARM)=0.000 E(CDIH)=7.717 E(NCS )=0.000 E(NOE )=38.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4985.175 E(kin)=5145.156 temperature=375.894 | | Etotal =-10130.331 grad(E)=30.219 E(BOND)=1750.867 E(ANGL)=1481.834 | | E(DIHE)=2290.856 E(IMPR)=277.771 E(VDW )=512.848 E(ELEC)=-16503.079 | | E(HARM)=0.000 E(CDIH)=9.474 E(NCS )=0.000 E(NOE )=49.098 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=42.097 E(kin)=37.719 temperature=2.756 | | Etotal =52.422 grad(E)=0.185 E(BOND)=25.680 E(ANGL)=32.469 | | E(DIHE)=7.775 E(IMPR)=8.173 E(VDW )=10.436 E(ELEC)=29.211 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=5.386 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4869.745 E(kin)=5161.633 temperature=377.098 | | Etotal =-10031.379 grad(E)=30.367 E(BOND)=1761.903 E(ANGL)=1511.122 | | E(DIHE)=2286.413 E(IMPR)=289.048 E(VDW )=530.781 E(ELEC)=-16469.413 | | E(HARM)=0.000 E(CDIH)=9.625 E(NCS )=0.000 E(NOE )=49.142 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.988 E(kin)=39.635 temperature=2.896 | | Etotal =134.657 grad(E)=0.281 E(BOND)=32.892 E(ANGL)=46.513 | | E(DIHE)=9.520 E(IMPR)=19.248 E(VDW )=25.135 E(ELEC)=53.419 | | E(HARM)=0.000 E(CDIH)=2.384 E(NCS )=0.000 E(NOE )=5.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 564582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 564997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 565348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5151.576 E(kin)=5091.837 temperature=371.999 | | Etotal =-10243.414 grad(E)=30.293 E(BOND)=1769.022 E(ANGL)=1508.327 | | E(DIHE)=2280.832 E(IMPR)=267.739 E(VDW )=528.060 E(ELEC)=-16656.020 | | E(HARM)=0.000 E(CDIH)=8.176 E(NCS )=0.000 E(NOE )=50.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5080.178 E(kin)=5147.792 temperature=376.087 | | Etotal =-10227.970 grad(E)=30.055 E(BOND)=1745.335 E(ANGL)=1462.729 | | E(DIHE)=2269.483 E(IMPR)=280.605 E(VDW )=523.254 E(ELEC)=-16570.503 | | E(HARM)=0.000 E(CDIH)=9.490 E(NCS )=0.000 E(NOE )=51.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.295 E(kin)=33.062 temperature=2.415 | | Etotal =48.479 grad(E)=0.233 E(BOND)=25.397 E(ANGL)=21.972 | | E(DIHE)=9.758 E(IMPR)=14.518 E(VDW )=11.402 E(ELEC)=34.997 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=5.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4939.889 E(kin)=5157.019 temperature=376.761 | | Etotal =-10096.909 grad(E)=30.263 E(BOND)=1756.380 E(ANGL)=1494.991 | | E(DIHE)=2280.770 E(IMPR)=286.234 E(VDW )=528.272 E(ELEC)=-16503.110 | | E(HARM)=0.000 E(CDIH)=9.580 E(NCS )=0.000 E(NOE )=49.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.335 E(kin)=38.134 temperature=2.786 | | Etotal =146.493 grad(E)=0.304 E(BOND)=31.579 E(ANGL)=46.083 | | E(DIHE)=12.484 E(IMPR)=18.251 E(VDW )=21.843 E(ELEC)=67.688 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=5.716 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 565846 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566913 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5152.251 E(kin)=5100.529 temperature=372.634 | | Etotal =-10252.780 grad(E)=29.878 E(BOND)=1734.530 E(ANGL)=1487.683 | | E(DIHE)=2274.282 E(IMPR)=283.803 E(VDW )=479.893 E(ELEC)=-16575.498 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=55.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5148.364 E(kin)=5132.055 temperature=374.937 | | Etotal =-10280.419 grad(E)=29.956 E(BOND)=1736.370 E(ANGL)=1458.940 | | E(DIHE)=2270.490 E(IMPR)=285.234 E(VDW )=547.421 E(ELEC)=-16642.942 | | E(HARM)=0.000 E(CDIH)=9.827 E(NCS )=0.000 E(NOE )=54.243 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.589 E(kin)=37.681 temperature=2.753 | | Etotal =39.304 grad(E)=0.307 E(BOND)=35.870 E(ANGL)=22.782 | | E(DIHE)=6.996 E(IMPR)=6.716 E(VDW )=33.007 E(ELEC)=37.821 | | E(HARM)=0.000 E(CDIH)=3.034 E(NCS )=0.000 E(NOE )=5.675 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4992.008 E(kin)=5150.778 temperature=376.305 | | Etotal =-10142.786 grad(E)=30.186 E(BOND)=1751.378 E(ANGL)=1485.978 | | E(DIHE)=2278.200 E(IMPR)=285.984 E(VDW )=533.059 E(ELEC)=-16538.068 | | E(HARM)=0.000 E(CDIH)=9.642 E(NCS )=0.000 E(NOE )=51.042 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.912 E(kin)=39.528 temperature=2.888 | | Etotal =150.982 grad(E)=0.332 E(BOND)=33.833 E(ANGL)=44.342 | | E(DIHE)=12.204 E(IMPR)=16.164 E(VDW )=26.437 E(ELEC)=86.371 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=5.998 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 350.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 513.158 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 97.4359 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 52.7068 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 52.7068 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 52.7068 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : 0.06494 0.02021 0.02788 ang. mom. [amu A/ps] : 200523.21054 48612.43825 37001.40985 kin. ener. [Kcal/mol] : 1.48220 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-5272.834 E(kin)=4850.327 temperature=354.355 | | Etotal =-10123.162 grad(E)=29.807 E(BOND)=1705.981 E(ANGL)=1532.329 | | E(DIHE)=2274.282 E(IMPR)=397.324 E(VDW )=479.893 E(ELEC)=-16575.498 | | E(HARM)=0.000 E(CDIH)=7.046 E(NCS )=0.000 E(NOE )=55.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567036 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566477 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5762.031 E(kin)=4810.725 temperature=351.462 | | Etotal =-10572.756 grad(E)=29.126 E(BOND)=1714.694 E(ANGL)=1417.945 | | E(DIHE)=2290.259 E(IMPR)=270.090 E(VDW )=587.771 E(ELEC)=-16922.177 | | E(HARM)=0.000 E(CDIH)=10.180 E(NCS )=0.000 E(NOE )=58.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5558.404 E(kin)=4850.035 temperature=354.333 | | Etotal =-10408.439 grad(E)=29.389 E(BOND)=1675.529 E(ANGL)=1445.606 | | E(DIHE)=2277.320 E(IMPR)=300.714 E(VDW )=575.800 E(ELEC)=-16746.480 | | E(HARM)=0.000 E(CDIH)=9.974 E(NCS )=0.000 E(NOE )=53.097 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=135.511 E(kin)=32.820 temperature=2.398 | | Etotal =118.178 grad(E)=0.250 E(BOND)=36.911 E(ANGL)=35.771 | | E(DIHE)=8.853 E(IMPR)=27.585 E(VDW )=57.618 E(ELEC)=127.977 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=3.602 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5875.996 E(kin)=4782.579 temperature=349.405 | | Etotal =-10658.574 grad(E)=29.146 E(BOND)=1681.541 E(ANGL)=1394.978 | | E(DIHE)=2287.908 E(IMPR)=268.574 E(VDW )=680.436 E(ELEC)=-17028.465 | | E(HARM)=0.000 E(CDIH)=11.012 E(NCS )=0.000 E(NOE )=45.442 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5844.724 E(kin)=4804.851 temperature=351.032 | | Etotal =-10649.575 grad(E)=28.969 E(BOND)=1646.240 E(ANGL)=1397.638 | | E(DIHE)=2280.607 E(IMPR)=278.561 E(VDW )=589.774 E(ELEC)=-16897.588 | | E(HARM)=0.000 E(CDIH)=9.966 E(NCS )=0.000 E(NOE )=45.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.580 E(kin)=23.713 temperature=1.732 | | Etotal =25.129 grad(E)=0.186 E(BOND)=29.856 E(ANGL)=23.118 | | E(DIHE)=8.188 E(IMPR)=7.974 E(VDW )=53.995 E(ELEC)=79.421 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=9.763 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5701.564 E(kin)=4827.443 temperature=352.683 | | Etotal =-10529.007 grad(E)=29.179 E(BOND)=1660.885 E(ANGL)=1421.622 | | E(DIHE)=2278.963 E(IMPR)=289.637 E(VDW )=582.787 E(ELEC)=-16822.034 | | E(HARM)=0.000 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=49.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.450 E(kin)=36.471 temperature=2.664 | | Etotal =147.768 grad(E)=0.304 E(BOND)=36.625 E(ANGL)=38.500 | | E(DIHE)=8.684 E(IMPR)=23.129 E(VDW )=56.272 E(ELEC)=130.581 | | E(HARM)=0.000 E(CDIH)=2.741 E(NCS )=0.000 E(NOE )=8.345 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 566152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567014 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5929.535 E(kin)=4788.326 temperature=349.825 | | Etotal =-10717.861 grad(E)=28.693 E(BOND)=1611.155 E(ANGL)=1382.097 | | E(DIHE)=2277.836 E(IMPR)=251.827 E(VDW )=638.993 E(ELEC)=-16939.714 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=49.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5919.840 E(kin)=4796.654 temperature=350.434 | | Etotal =-10716.494 grad(E)=28.868 E(BOND)=1639.929 E(ANGL)=1389.755 | | E(DIHE)=2283.535 E(IMPR)=272.104 E(VDW )=602.893 E(ELEC)=-16959.683 | | E(HARM)=0.000 E(CDIH)=9.556 E(NCS )=0.000 E(NOE )=45.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.222 E(kin)=25.316 temperature=1.850 | | Etotal =26.843 grad(E)=0.140 E(BOND)=32.196 E(ANGL)=21.473 | | E(DIHE)=6.577 E(IMPR)=17.507 E(VDW )=27.950 E(ELEC)=24.904 | | E(HARM)=0.000 E(CDIH)=3.696 E(NCS )=0.000 E(NOE )=3.512 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5774.323 E(kin)=4817.180 temperature=351.933 | | Etotal =-10591.503 grad(E)=29.075 E(BOND)=1653.899 E(ANGL)=1411.000 | | E(DIHE)=2280.487 E(IMPR)=283.793 E(VDW )=589.489 E(ELEC)=-16867.917 | | E(HARM)=0.000 E(CDIH)=9.832 E(NCS )=0.000 E(NOE )=47.914 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=175.444 E(kin)=36.208 temperature=2.645 | | Etotal =150.361 grad(E)=0.300 E(BOND)=36.570 E(ANGL)=36.980 | | E(DIHE)=8.327 E(IMPR)=22.959 E(VDW )=49.611 E(ELEC)=125.637 | | E(HARM)=0.000 E(CDIH)=3.099 E(NCS )=0.000 E(NOE )=7.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 567599 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567863 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5926.725 E(kin)=4810.814 temperature=351.468 | | Etotal =-10737.539 grad(E)=28.727 E(BOND)=1635.698 E(ANGL)=1335.062 | | E(DIHE)=2282.740 E(IMPR)=283.681 E(VDW )=604.916 E(ELEC)=-16928.040 | | E(HARM)=0.000 E(CDIH)=10.593 E(NCS )=0.000 E(NOE )=37.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5904.553 E(kin)=4791.235 temperature=350.038 | | Etotal =-10695.788 grad(E)=28.844 E(BOND)=1642.493 E(ANGL)=1383.280 | | E(DIHE)=2280.795 E(IMPR)=268.185 E(VDW )=627.004 E(ELEC)=-16952.388 | | E(HARM)=0.000 E(CDIH)=9.490 E(NCS )=0.000 E(NOE )=45.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.275 E(kin)=23.406 temperature=1.710 | | Etotal =27.231 grad(E)=0.156 E(BOND)=23.493 E(ANGL)=28.162 | | E(DIHE)=4.936 E(IMPR)=11.595 E(VDW )=35.724 E(ELEC)=27.119 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=5.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5806.880 E(kin)=4810.694 temperature=351.459 | | Etotal =-10617.574 grad(E)=29.017 E(BOND)=1651.048 E(ANGL)=1404.070 | | E(DIHE)=2280.564 E(IMPR)=279.891 E(VDW )=598.868 E(ELEC)=-16889.035 | | E(HARM)=0.000 E(CDIH)=9.747 E(NCS )=0.000 E(NOE )=47.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.270 E(kin)=35.305 temperature=2.579 | | Etotal =138.495 grad(E)=0.289 E(BOND)=34.138 E(ANGL)=36.986 | | E(DIHE)=7.623 E(IMPR)=21.786 E(VDW )=49.283 E(ELEC)=115.587 | | E(HARM)=0.000 E(CDIH)=2.885 E(NCS )=0.000 E(NOE )=6.996 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 325.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 466.507 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 107.179 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 73.7895 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 73.7895 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 73.7895 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : 0.03007 -0.08100 0.03206 ang. mom. [amu A/ps] : -69113.91918 -52441.86413 -89362.08339 kin. ener. [Kcal/mol] : 2.33024 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-6226.434 E(kin)=4385.144 temperature=320.369 | | Etotal =-10611.578 grad(E)=28.735 E(BOND)=1607.976 E(ANGL)=1375.273 | | E(DIHE)=2282.740 E(IMPR)=397.153 E(VDW )=604.916 E(ELEC)=-16928.040 | | E(HARM)=0.000 E(CDIH)=10.593 E(NCS )=0.000 E(NOE )=37.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 568927 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569167 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6497.999 E(kin)=4457.723 temperature=325.672 | | Etotal =-10955.723 grad(E)=28.276 E(BOND)=1606.020 E(ANGL)=1280.867 | | E(DIHE)=2264.214 E(IMPR)=265.609 E(VDW )=538.503 E(ELEC)=-16969.533 | | E(HARM)=0.000 E(CDIH)=9.459 E(NCS )=0.000 E(NOE )=49.138 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6423.143 E(kin)=4483.392 temperature=327.547 | | Etotal =-10906.535 grad(E)=28.294 E(BOND)=1585.972 E(ANGL)=1331.398 | | E(DIHE)=2274.323 E(IMPR)=274.642 E(VDW )=563.951 E(ELEC)=-16994.608 | | E(HARM)=0.000 E(CDIH)=9.031 E(NCS )=0.000 E(NOE )=48.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=100.321 E(kin)=44.888 temperature=3.279 | | Etotal =82.144 grad(E)=0.246 E(BOND)=35.130 E(ANGL)=29.260 | | E(DIHE)=6.329 E(IMPR)=32.687 E(VDW )=23.482 E(ELEC)=33.492 | | E(HARM)=0.000 E(CDIH)=2.385 E(NCS )=0.000 E(NOE )=7.102 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 569543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 569968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570338 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6671.822 E(kin)=4518.181 temperature=330.089 | | Etotal =-11190.004 grad(E)=27.325 E(BOND)=1493.528 E(ANGL)=1248.850 | | E(DIHE)=2293.655 E(IMPR)=259.229 E(VDW )=612.420 E(ELEC)=-17147.643 | | E(HARM)=0.000 E(CDIH)=11.261 E(NCS )=0.000 E(NOE )=38.696 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6568.181 E(kin)=4470.045 temperature=326.572 | | Etotal =-11038.226 grad(E)=28.060 E(BOND)=1568.168 E(ANGL)=1305.020 | | E(DIHE)=2289.166 E(IMPR)=263.618 E(VDW )=590.640 E(ELEC)=-17106.834 | | E(HARM)=0.000 E(CDIH)=7.677 E(NCS )=0.000 E(NOE )=44.321 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=53.003 E(kin)=31.094 temperature=2.272 | | Etotal =66.144 grad(E)=0.240 E(BOND)=26.023 E(ANGL)=26.611 | | E(DIHE)=12.393 E(IMPR)=7.755 E(VDW )=34.228 E(ELEC)=79.049 | | E(HARM)=0.000 E(CDIH)=1.901 E(NCS )=0.000 E(NOE )=6.470 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6495.662 E(kin)=4476.719 temperature=327.060 | | Etotal =-10972.381 grad(E)=28.177 E(BOND)=1577.070 E(ANGL)=1318.209 | | E(DIHE)=2281.744 E(IMPR)=269.130 E(VDW )=577.295 E(ELEC)=-17050.721 | | E(HARM)=0.000 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=46.537 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=108.148 E(kin)=39.184 temperature=2.863 | | Etotal =99.483 grad(E)=0.270 E(BOND)=32.170 E(ANGL)=30.921 | | E(DIHE)=12.325 E(IMPR)=24.386 E(VDW )=32.242 E(ELEC)=82.668 | | E(HARM)=0.000 E(CDIH)=2.261 E(NCS )=0.000 E(NOE )=7.146 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 570959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 571701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 572651 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573518 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6729.898 E(kin)=4490.487 temperature=328.066 | | Etotal =-11220.385 grad(E)=27.616 E(BOND)=1543.591 E(ANGL)=1291.579 | | E(DIHE)=2295.563 E(IMPR)=282.671 E(VDW )=728.378 E(ELEC)=-17420.387 | | E(HARM)=0.000 E(CDIH)=13.702 E(NCS )=0.000 E(NOE )=44.518 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6683.022 E(kin)=4456.414 temperature=325.576 | | Etotal =-11139.436 grad(E)=27.888 E(BOND)=1562.557 E(ANGL)=1282.724 | | E(DIHE)=2283.217 E(IMPR)=264.049 E(VDW )=660.388 E(ELEC)=-17251.060 | | E(HARM)=0.000 E(CDIH)=9.412 E(NCS )=0.000 E(NOE )=49.278 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.449 E(kin)=43.636 temperature=3.188 | | Etotal =49.946 grad(E)=0.397 E(BOND)=28.016 E(ANGL)=33.755 | | E(DIHE)=5.833 E(IMPR)=9.108 E(VDW )=43.313 E(ELEC)=91.130 | | E(HARM)=0.000 E(CDIH)=2.698 E(NCS )=0.000 E(NOE )=4.678 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6558.115 E(kin)=4469.950 temperature=326.565 | | Etotal =-11028.066 grad(E)=28.081 E(BOND)=1572.232 E(ANGL)=1306.380 | | E(DIHE)=2282.235 E(IMPR)=267.436 E(VDW )=604.993 E(ELEC)=-17117.501 | | E(HARM)=0.000 E(CDIH)=8.707 E(NCS )=0.000 E(NOE )=47.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.396 E(kin)=41.832 temperature=3.056 | | Etotal =116.753 grad(E)=0.346 E(BOND)=31.597 E(ANGL)=36.014 | | E(DIHE)=10.634 E(IMPR)=20.733 E(VDW )=53.411 E(ELEC)=127.449 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=6.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 574579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 576356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6723.140 E(kin)=4395.111 temperature=321.098 | | Etotal =-11118.251 grad(E)=28.128 E(BOND)=1562.819 E(ANGL)=1327.492 | | E(DIHE)=2261.667 E(IMPR)=253.093 E(VDW )=654.764 E(ELEC)=-17236.138 | | E(HARM)=0.000 E(CDIH)=11.025 E(NCS )=0.000 E(NOE )=47.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6744.055 E(kin)=4445.855 temperature=324.805 | | Etotal =-11189.911 grad(E)=27.754 E(BOND)=1558.498 E(ANGL)=1281.173 | | E(DIHE)=2273.695 E(IMPR)=264.291 E(VDW )=694.466 E(ELEC)=-17319.799 | | E(HARM)=0.000 E(CDIH)=10.487 E(NCS )=0.000 E(NOE )=47.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.559 E(kin)=43.031 temperature=3.144 | | Etotal =49.277 grad(E)=0.447 E(BOND)=31.175 E(ANGL)=28.173 | | E(DIHE)=10.695 E(IMPR)=8.151 E(VDW )=27.214 E(ELEC)=48.832 | | E(HARM)=0.000 E(CDIH)=2.053 E(NCS )=0.000 E(NOE )=5.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-6604.600 E(kin)=4463.927 temperature=326.125 | | Etotal =-11068.527 grad(E)=27.999 E(BOND)=1568.799 E(ANGL)=1300.079 | | E(DIHE)=2280.100 E(IMPR)=266.650 E(VDW )=627.361 E(ELEC)=-17168.075 | | E(HARM)=0.000 E(CDIH)=9.152 E(NCS )=0.000 E(NOE )=47.408 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.657 E(kin)=43.408 temperature=3.171 | | Etotal =125.466 grad(E)=0.400 E(BOND)=32.049 E(ANGL)=35.921 | | E(DIHE)=11.273 E(IMPR)=18.462 E(VDW )=61.852 E(ELEC)=143.010 | | E(HARM)=0.000 E(CDIH)=2.492 E(NCS )=0.000 E(NOE )=6.377 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 300.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 424.098 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 117.897 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 103.305 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 103.305 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : -0.04448 -0.02856 -0.01380 ang. mom. [amu A/ps] : -87240.77450 -21514.09308-141610.15215 kin. ener. [Kcal/mol] : 0.81906 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-6843.269 E(kin)=4161.497 temperature=304.030 | | Etotal =-11004.766 grad(E)=28.219 E(BOND)=1537.127 E(ANGL)=1367.800 | | E(DIHE)=2261.667 E(IMPR)=351.962 E(VDW )=654.764 E(ELEC)=-17236.138 | | E(HARM)=0.000 E(CDIH)=11.025 E(NCS )=0.000 E(NOE )=47.028 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 576954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577349 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7367.299 E(kin)=4141.443 temperature=302.565 | | Etotal =-11508.742 grad(E)=27.039 E(BOND)=1489.767 E(ANGL)=1255.424 | | E(DIHE)=2296.272 E(IMPR)=272.829 E(VDW )=664.593 E(ELEC)=-17539.496 | | E(HARM)=0.000 E(CDIH)=9.557 E(NCS )=0.000 E(NOE )=42.312 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7172.755 E(kin)=4169.923 temperature=304.646 | | Etotal =-11342.677 grad(E)=27.188 E(BOND)=1508.199 E(ANGL)=1252.841 | | E(DIHE)=2278.500 E(IMPR)=271.179 E(VDW )=640.854 E(ELEC)=-17350.713 | | E(HARM)=0.000 E(CDIH)=9.770 E(NCS )=0.000 E(NOE )=46.692 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=148.499 E(kin)=42.023 temperature=3.070 | | Etotal =123.549 grad(E)=0.313 E(BOND)=34.574 E(ANGL)=34.495 | | E(DIHE)=10.208 E(IMPR)=23.206 E(VDW )=22.382 E(ELEC)=82.241 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=5.274 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 578540 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 579773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7443.772 E(kin)=4109.861 temperature=300.258 | | Etotal =-11553.633 grad(E)=26.990 E(BOND)=1457.342 E(ANGL)=1240.371 | | E(DIHE)=2270.414 E(IMPR)=259.933 E(VDW )=740.643 E(ELEC)=-17573.864 | | E(HARM)=0.000 E(CDIH)=8.513 E(NCS )=0.000 E(NOE )=43.015 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7444.916 E(kin)=4115.188 temperature=300.647 | | Etotal =-11560.104 grad(E)=26.758 E(BOND)=1487.149 E(ANGL)=1213.399 | | E(DIHE)=2285.181 E(IMPR)=255.235 E(VDW )=700.507 E(ELEC)=-17558.421 | | E(HARM)=0.000 E(CDIH)=10.872 E(NCS )=0.000 E(NOE )=45.974 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=35.797 E(kin)=33.990 temperature=2.483 | | Etotal =40.085 grad(E)=0.185 E(BOND)=22.510 E(ANGL)=22.760 | | E(DIHE)=8.071 E(IMPR)=15.533 E(VDW )=18.321 E(ELEC)=27.874 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=5.705 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7308.835 E(kin)=4142.555 temperature=302.646 | | Etotal =-11451.391 grad(E)=26.973 E(BOND)=1497.674 E(ANGL)=1233.120 | | E(DIHE)=2281.841 E(IMPR)=263.207 E(VDW )=670.680 E(ELEC)=-17454.567 | | E(HARM)=0.000 E(CDIH)=10.321 E(NCS )=0.000 E(NOE )=46.333 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=173.737 E(kin)=47.007 temperature=3.434 | | Etotal =142.317 grad(E)=0.335 E(BOND)=31.013 E(ANGL)=35.254 | | E(DIHE)=9.789 E(IMPR)=21.294 E(VDW )=36.165 E(ELEC)=120.648 | | E(HARM)=0.000 E(CDIH)=2.440 E(NCS )=0.000 E(NOE )=5.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 580857 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581682 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582306 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583049 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7466.412 E(kin)=4091.732 temperature=298.933 | | Etotal =-11558.144 grad(E)=27.093 E(BOND)=1501.952 E(ANGL)=1213.157 | | E(DIHE)=2252.242 E(IMPR)=254.588 E(VDW )=766.783 E(ELEC)=-17601.909 | | E(HARM)=0.000 E(CDIH)=7.685 E(NCS )=0.000 E(NOE )=47.358 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7490.748 E(kin)=4108.826 temperature=300.182 | | Etotal =-11599.574 grad(E)=26.703 E(BOND)=1485.336 E(ANGL)=1222.579 | | E(DIHE)=2265.473 E(IMPR)=245.359 E(VDW )=762.364 E(ELEC)=-17634.146 | | E(HARM)=0.000 E(CDIH)=7.050 E(NCS )=0.000 E(NOE )=46.411 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.792 E(kin)=29.281 temperature=2.139 | | Etotal =32.060 grad(E)=0.219 E(BOND)=23.035 E(ANGL)=18.317 | | E(DIHE)=10.075 E(IMPR)=7.853 E(VDW )=11.703 E(ELEC)=23.133 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=6.869 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7369.473 E(kin)=4131.312 temperature=301.825 | | Etotal =-11500.785 grad(E)=26.883 E(BOND)=1493.561 E(ANGL)=1229.606 | | E(DIHE)=2276.385 E(IMPR)=257.258 E(VDW )=701.242 E(ELEC)=-17514.427 | | E(HARM)=0.000 E(CDIH)=9.231 E(NCS )=0.000 E(NOE )=46.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.238 E(kin)=44.852 temperature=3.277 | | Etotal =136.839 grad(E)=0.327 E(BOND)=29.187 E(ANGL)=31.066 | | E(DIHE)=12.540 E(IMPR)=19.841 E(VDW )=52.778 E(ELEC)=130.571 | | E(HARM)=0.000 E(CDIH)=2.895 E(NCS )=0.000 E(NOE )=5.995 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 583744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 584489 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585221 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7477.009 E(kin)=4131.418 temperature=301.833 | | Etotal =-11608.427 grad(E)=26.861 E(BOND)=1533.454 E(ANGL)=1195.221 | | E(DIHE)=2276.644 E(IMPR)=244.124 E(VDW )=782.290 E(ELEC)=-17690.090 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=43.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7484.960 E(kin)=4108.248 temperature=300.140 | | Etotal =-11593.208 grad(E)=26.722 E(BOND)=1494.945 E(ANGL)=1207.980 | | E(DIHE)=2270.164 E(IMPR)=233.950 E(VDW )=813.196 E(ELEC)=-17671.516 | | E(HARM)=0.000 E(CDIH)=7.373 E(NCS )=0.000 E(NOE )=50.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.362 E(kin)=31.598 temperature=2.309 | | Etotal =34.439 grad(E)=0.306 E(BOND)=30.063 E(ANGL)=21.006 | | E(DIHE)=8.190 E(IMPR)=15.151 E(VDW )=23.011 E(ELEC)=53.375 | | E(HARM)=0.000 E(CDIH)=2.323 E(NCS )=0.000 E(NOE )=5.529 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7398.345 E(kin)=4125.546 temperature=301.404 | | Etotal =-11523.891 grad(E)=26.843 E(BOND)=1493.907 E(ANGL)=1224.200 | | E(DIHE)=2274.830 E(IMPR)=251.431 E(VDW )=729.230 E(ELEC)=-17553.699 | | E(HARM)=0.000 E(CDIH)=8.766 E(NCS )=0.000 E(NOE )=47.444 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=152.652 E(kin)=43.106 temperature=3.149 | | Etotal =126.261 grad(E)=0.329 E(BOND)=29.415 E(ANGL)=30.362 | | E(DIHE)=11.915 E(IMPR)=21.319 E(VDW )=67.614 E(ELEC)=134.632 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=6.175 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 275.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 385.543 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 129.687 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 144.627 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 144.627 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : 0.01714 -0.00253 -0.00339 ang. mom. [amu A/ps] :-137354.05386 -12754.66586-107131.26320 kin. ener. [Kcal/mol] : 0.08554 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-7785.127 E(kin)=3732.147 temperature=272.663 | | Etotal =-11517.274 grad(E)=26.990 E(BOND)=1508.725 E(ANGL)=1234.784 | | E(DIHE)=2276.644 E(IMPR)=320.444 E(VDW )=782.290 E(ELEC)=-17690.090 | | E(HARM)=0.000 E(CDIH)=6.140 E(NCS )=0.000 E(NOE )=43.789 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585628 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 585943 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8166.989 E(kin)=3810.666 temperature=278.399 | | Etotal =-11977.655 grad(E)=25.838 E(BOND)=1433.931 E(ANGL)=1099.930 | | E(DIHE)=2260.799 E(IMPR)=236.858 E(VDW )=677.664 E(ELEC)=-17755.621 | | E(HARM)=0.000 E(CDIH)=6.600 E(NCS )=0.000 E(NOE )=62.185 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8041.433 E(kin)=3812.355 temperature=278.523 | | Etotal =-11853.788 grad(E)=25.920 E(BOND)=1428.581 E(ANGL)=1145.128 | | E(DIHE)=2277.510 E(IMPR)=230.970 E(VDW )=743.315 E(ELEC)=-17737.269 | | E(HARM)=0.000 E(CDIH)=7.770 E(NCS )=0.000 E(NOE )=50.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.962 E(kin)=40.890 temperature=2.987 | | Etotal =105.504 grad(E)=0.292 E(BOND)=34.015 E(ANGL)=32.102 | | E(DIHE)=10.387 E(IMPR)=21.409 E(VDW )=26.635 E(ELEC)=33.781 | | E(HARM)=0.000 E(CDIH)=2.476 E(NCS )=0.000 E(NOE )=5.143 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 585882 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8363.171 E(kin)=3791.432 temperature=276.994 | | Etotal =-12154.603 grad(E)=25.479 E(BOND)=1387.061 E(ANGL)=1090.005 | | E(DIHE)=2286.952 E(IMPR)=209.911 E(VDW )=756.586 E(ELEC)=-17939.565 | | E(HARM)=0.000 E(CDIH)=11.613 E(NCS )=0.000 E(NOE )=42.834 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8253.436 E(kin)=3787.517 temperature=276.708 | | Etotal =-12040.953 grad(E)=25.604 E(BOND)=1396.437 E(ANGL)=1118.184 | | E(DIHE)=2281.007 E(IMPR)=224.390 E(VDW )=685.457 E(ELEC)=-17800.321 | | E(HARM)=0.000 E(CDIH)=8.691 E(NCS )=0.000 E(NOE )=45.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=49.148 E(kin)=27.851 temperature=2.035 | | Etotal =62.709 grad(E)=0.205 E(BOND)=27.281 E(ANGL)=22.287 | | E(DIHE)=8.118 E(IMPR)=5.882 E(VDW )=26.532 E(ELEC)=83.321 | | E(HARM)=0.000 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=6.965 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8147.435 E(kin)=3799.936 temperature=277.615 | | Etotal =-11947.371 grad(E)=25.762 E(BOND)=1412.509 E(ANGL)=1131.656 | | E(DIHE)=2279.258 E(IMPR)=227.680 E(VDW )=714.386 E(ELEC)=-17768.795 | | E(HARM)=0.000 E(CDIH)=8.230 E(NCS )=0.000 E(NOE )=47.704 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=143.191 E(kin)=37.122 temperature=2.712 | | Etotal =127.630 grad(E)=0.298 E(BOND)=34.770 E(ANGL)=30.743 | | E(DIHE)=9.485 E(IMPR)=16.041 E(VDW )=39.288 E(ELEC)=70.962 | | E(HARM)=0.000 E(CDIH)=2.297 E(NCS )=0.000 E(NOE )=6.613 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 586677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587034 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587614 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8426.388 E(kin)=3785.858 temperature=276.587 | | Etotal =-12212.247 grad(E)=25.361 E(BOND)=1408.100 E(ANGL)=1097.132 | | E(DIHE)=2280.180 E(IMPR)=203.813 E(VDW )=763.709 E(ELEC)=-18022.687 | | E(HARM)=0.000 E(CDIH)=7.190 E(NCS )=0.000 E(NOE )=50.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8392.568 E(kin)=3771.722 temperature=275.554 | | Etotal =-12164.290 grad(E)=25.441 E(BOND)=1390.665 E(ANGL)=1081.204 | | E(DIHE)=2287.104 E(IMPR)=231.130 E(VDW )=811.314 E(ELEC)=-18024.247 | | E(HARM)=0.000 E(CDIH)=9.726 E(NCS )=0.000 E(NOE )=48.814 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.924 E(kin)=16.959 temperature=1.239 | | Etotal =25.180 grad(E)=0.206 E(BOND)=22.548 E(ANGL)=17.814 | | E(DIHE)=4.139 E(IMPR)=12.024 E(VDW )=30.306 E(ELEC)=36.860 | | E(HARM)=0.000 E(CDIH)=3.031 E(NCS )=0.000 E(NOE )=8.095 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8229.146 E(kin)=3790.532 temperature=276.928 | | Etotal =-12019.677 grad(E)=25.655 E(BOND)=1405.228 E(ANGL)=1114.839 | | E(DIHE)=2281.873 E(IMPR)=228.830 E(VDW )=746.695 E(ELEC)=-17853.945 | | E(HARM)=0.000 E(CDIH)=8.729 E(NCS )=0.000 E(NOE )=48.074 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=164.611 E(kin)=34.518 temperature=2.522 | | Etotal =146.722 grad(E)=0.310 E(BOND)=32.886 E(ANGL)=36.076 | | E(DIHE)=8.908 E(IMPR)=14.912 E(VDW )=58.506 E(ELEC)=135.319 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=7.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 587952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588973 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8428.682 E(kin)=3819.316 temperature=279.031 | | Etotal =-12247.998 grad(E)=25.057 E(BOND)=1379.665 E(ANGL)=1072.238 | | E(DIHE)=2276.144 E(IMPR)=232.682 E(VDW )=792.074 E(ELEC)=-18055.045 | | E(HARM)=0.000 E(CDIH)=7.722 E(NCS )=0.000 E(NOE )=46.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8406.711 E(kin)=3764.428 temperature=275.021 | | Etotal =-12171.139 grad(E)=25.431 E(BOND)=1390.467 E(ANGL)=1097.147 | | E(DIHE)=2280.199 E(IMPR)=230.081 E(VDW )=774.763 E(ELEC)=-17997.006 | | E(HARM)=0.000 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=44.604 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.615 E(kin)=25.525 temperature=1.865 | | Etotal =31.211 grad(E)=0.231 E(BOND)=30.025 E(ANGL)=19.802 | | E(DIHE)=7.726 E(IMPR)=11.880 E(VDW )=15.140 E(ELEC)=33.242 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=3.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8273.537 E(kin)=3784.006 temperature=276.452 | | Etotal =-12057.543 grad(E)=25.599 E(BOND)=1401.537 E(ANGL)=1110.416 | | E(DIHE)=2281.455 E(IMPR)=229.143 E(VDW )=753.712 E(ELEC)=-17889.710 | | E(HARM)=0.000 E(CDIH)=8.698 E(NCS )=0.000 E(NOE )=47.206 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.267 E(kin)=34.413 temperature=2.514 | | Etotal =143.842 grad(E)=0.308 E(BOND)=32.823 E(ANGL)=33.658 | | E(DIHE)=8.658 E(IMPR)=14.225 E(VDW )=52.652 E(ELEC)=133.593 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=6.651 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 250.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 350.494 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 142.656 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 202.478 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 202.478 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : 0.02431 0.03833 0.03949 ang. mom. [amu A/ps] : 54343.35880 23763.75873 20854.52787 kin. ener. [Kcal/mol] : 0.99325 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-8773.738 E(kin)=3392.743 temperature=247.867 | | Etotal =-12166.481 grad(E)=25.335 E(BOND)=1358.898 E(ANGL)=1108.369 | | E(DIHE)=2276.144 E(IMPR)=298.835 E(VDW )=792.074 E(ELEC)=-18055.045 | | E(HARM)=0.000 E(CDIH)=7.722 E(NCS )=0.000 E(NOE )=46.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589453 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9121.412 E(kin)=3440.551 temperature=251.359 | | Etotal =-12561.963 grad(E)=24.474 E(BOND)=1347.662 E(ANGL)=1040.946 | | E(DIHE)=2272.413 E(IMPR)=196.501 E(VDW )=767.788 E(ELEC)=-18240.612 | | E(HARM)=0.000 E(CDIH)=4.323 E(NCS )=0.000 E(NOE )=49.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8947.471 E(kin)=3465.465 temperature=253.180 | | Etotal =-12412.936 grad(E)=24.939 E(BOND)=1356.657 E(ANGL)=1045.294 | | E(DIHE)=2275.788 E(IMPR)=224.773 E(VDW )=786.178 E(ELEC)=-18158.043 | | E(HARM)=0.000 E(CDIH)=6.941 E(NCS )=0.000 E(NOE )=49.475 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.135 E(kin)=23.710 temperature=1.732 | | Etotal =112.216 grad(E)=0.259 E(BOND)=24.508 E(ANGL)=22.735 | | E(DIHE)=2.924 E(IMPR)=19.829 E(VDW )=12.186 E(ELEC)=57.528 | | E(HARM)=0.000 E(CDIH)=1.877 E(NCS )=0.000 E(NOE )=2.162 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 589779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590606 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9171.599 E(kin)=3454.961 temperature=252.412 | | Etotal =-12626.561 grad(E)=24.153 E(BOND)=1297.595 E(ANGL)=1015.113 | | E(DIHE)=2281.198 E(IMPR)=186.680 E(VDW )=853.852 E(ELEC)=-18316.993 | | E(HARM)=0.000 E(CDIH)=5.927 E(NCS )=0.000 E(NOE )=50.067 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9158.868 E(kin)=3427.866 temperature=250.433 | | Etotal =-12586.734 grad(E)=24.567 E(BOND)=1333.998 E(ANGL)=1019.132 | | E(DIHE)=2273.522 E(IMPR)=213.219 E(VDW )=826.844 E(ELEC)=-18313.118 | | E(HARM)=0.000 E(CDIH)=8.159 E(NCS )=0.000 E(NOE )=51.509 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.668 E(kin)=19.798 temperature=1.446 | | Etotal =21.632 grad(E)=0.146 E(BOND)=15.672 E(ANGL)=16.243 | | E(DIHE)=6.909 E(IMPR)=11.454 E(VDW )=29.790 E(ELEC)=31.086 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=3.622 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9053.170 E(kin)=3446.666 temperature=251.806 | | Etotal =-12499.835 grad(E)=24.753 E(BOND)=1345.327 E(ANGL)=1032.213 | | E(DIHE)=2274.655 E(IMPR)=218.996 E(VDW )=806.511 E(ELEC)=-18235.580 | | E(HARM)=0.000 E(CDIH)=7.550 E(NCS )=0.000 E(NOE )=50.492 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=133.082 E(kin)=28.818 temperature=2.105 | | Etotal =118.666 grad(E)=0.281 E(BOND)=23.484 E(ANGL)=23.695 | | E(DIHE)=5.425 E(IMPR)=17.192 E(VDW )=30.519 E(ELEC)=90.278 | | E(HARM)=0.000 E(CDIH)=2.214 E(NCS )=0.000 E(NOE )=3.151 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 591351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592185 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593010 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9270.016 E(kin)=3435.672 temperature=251.003 | | Etotal =-12705.687 grad(E)=24.404 E(BOND)=1314.942 E(ANGL)=1004.750 | | E(DIHE)=2265.930 E(IMPR)=209.557 E(VDW )=872.478 E(ELEC)=-18429.309 | | E(HARM)=0.000 E(CDIH)=8.028 E(NCS )=0.000 E(NOE )=47.938 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9204.140 E(kin)=3434.477 temperature=250.916 | | Etotal =-12638.617 grad(E)=24.469 E(BOND)=1317.919 E(ANGL)=1017.939 | | E(DIHE)=2277.120 E(IMPR)=207.139 E(VDW )=851.256 E(ELEC)=-18363.826 | | E(HARM)=0.000 E(CDIH)=7.934 E(NCS )=0.000 E(NOE )=45.904 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.826 E(kin)=17.334 temperature=1.266 | | Etotal =40.325 grad(E)=0.180 E(BOND)=16.149 E(ANGL)=11.900 | | E(DIHE)=5.841 E(IMPR)=9.390 E(VDW )=15.108 E(ELEC)=32.101 | | E(HARM)=0.000 E(CDIH)=1.996 E(NCS )=0.000 E(NOE )=4.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9103.493 E(kin)=3442.603 temperature=251.509 | | Etotal =-12546.096 grad(E)=24.658 E(BOND)=1336.191 E(ANGL)=1027.455 | | E(DIHE)=2275.477 E(IMPR)=215.044 E(VDW )=821.426 E(ELEC)=-18278.329 | | E(HARM)=0.000 E(CDIH)=7.678 E(NCS )=0.000 E(NOE )=48.963 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=131.106 E(kin)=26.207 temperature=1.915 | | Etotal =119.205 grad(E)=0.285 E(BOND)=24.930 E(ANGL)=21.605 | | E(DIHE)=5.687 E(IMPR)=16.052 E(VDW )=33.792 E(ELEC)=97.117 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=4.421 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 593685 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595450 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9275.810 E(kin)=3422.087 temperature=250.011 | | Etotal =-12697.897 grad(E)=24.754 E(BOND)=1306.092 E(ANGL)=1025.581 | | E(DIHE)=2275.906 E(IMPR)=201.331 E(VDW )=830.398 E(ELEC)=-18399.809 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=54.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9272.598 E(kin)=3423.007 temperature=250.078 | | Etotal =-12695.605 grad(E)=24.377 E(BOND)=1317.845 E(ANGL)=1013.697 | | E(DIHE)=2280.886 E(IMPR)=208.906 E(VDW )=861.744 E(ELEC)=-18437.701 | | E(HARM)=0.000 E(CDIH)=6.677 E(NCS )=0.000 E(NOE )=52.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.374 E(kin)=19.020 temperature=1.390 | | Etotal =19.379 grad(E)=0.194 E(BOND)=18.529 E(ANGL)=15.073 | | E(DIHE)=6.348 E(IMPR)=7.998 E(VDW )=21.774 E(ELEC)=19.250 | | E(HARM)=0.000 E(CDIH)=1.585 E(NCS )=0.000 E(NOE )=3.825 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9145.769 E(kin)=3437.704 temperature=251.151 | | Etotal =-12583.473 grad(E)=24.588 E(BOND)=1331.605 E(ANGL)=1024.015 | | E(DIHE)=2276.829 E(IMPR)=213.509 E(VDW )=831.506 E(ELEC)=-18318.172 | | E(HARM)=0.000 E(CDIH)=7.428 E(NCS )=0.000 E(NOE )=49.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=135.143 E(kin)=26.030 temperature=1.902 | | Etotal =122.239 grad(E)=0.292 E(BOND)=24.801 E(ANGL)=21.033 | | E(DIHE)=6.310 E(IMPR)=14.708 E(VDW )=35.774 E(ELEC)=109.219 | | E(HARM)=0.000 E(CDIH)=2.071 E(NCS )=0.000 E(NOE )=4.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 225.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 318.631 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 156.921 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 283.470 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 283.470 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : -0.01853 0.00136 0.00641 ang. mom. [amu A/ps] : -42431.73632 178001.09181 83208.39707 kin. ener. [Kcal/mol] : 0.10603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-9570.007 E(kin)=3050.269 temperature=222.846 | | Etotal =-12620.276 grad(E)=25.175 E(BOND)=1285.196 E(ANGL)=1062.042 | | E(DIHE)=2275.906 E(IMPR)=263.387 E(VDW )=830.398 E(ELEC)=-18399.809 | | E(HARM)=0.000 E(CDIH)=8.427 E(NCS )=0.000 E(NOE )=54.178 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595740 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9921.437 E(kin)=3093.151 temperature=225.979 | | Etotal =-13014.588 grad(E)=23.895 E(BOND)=1258.019 E(ANGL)=957.083 | | E(DIHE)=2282.154 E(IMPR)=210.854 E(VDW )=868.835 E(ELEC)=-18641.073 | | E(HARM)=0.000 E(CDIH)=3.802 E(NCS )=0.000 E(NOE )=45.738 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9780.054 E(kin)=3123.065 temperature=228.165 | | Etotal =-12903.119 grad(E)=24.250 E(BOND)=1280.260 E(ANGL)=974.977 | | E(DIHE)=2284.761 E(IMPR)=204.239 E(VDW )=847.135 E(ELEC)=-18550.528 | | E(HARM)=0.000 E(CDIH)=6.464 E(NCS )=0.000 E(NOE )=49.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=113.178 E(kin)=25.850 temperature=1.889 | | Etotal =99.942 grad(E)=0.310 E(BOND)=20.726 E(ANGL)=34.113 | | E(DIHE)=4.618 E(IMPR)=12.904 E(VDW )=14.383 E(ELEC)=61.961 | | E(HARM)=0.000 E(CDIH)=1.968 E(NCS )=0.000 E(NOE )=6.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595890 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10001.453 E(kin)=3095.039 temperature=226.117 | | Etotal =-13096.493 grad(E)=23.654 E(BOND)=1270.931 E(ANGL)=915.378 | | E(DIHE)=2281.046 E(IMPR)=201.023 E(VDW )=935.307 E(ELEC)=-18761.648 | | E(HARM)=0.000 E(CDIH)=7.076 E(NCS )=0.000 E(NOE )=54.394 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9967.753 E(kin)=3089.524 temperature=225.714 | | Etotal =-13057.276 grad(E)=23.865 E(BOND)=1267.039 E(ANGL)=944.263 | | E(DIHE)=2276.789 E(IMPR)=198.484 E(VDW )=922.898 E(ELEC)=-18723.802 | | E(HARM)=0.000 E(CDIH)=5.628 E(NCS )=0.000 E(NOE )=51.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.252 E(kin)=14.082 temperature=1.029 | | Etotal =24.758 grad(E)=0.132 E(BOND)=18.829 E(ANGL)=16.445 | | E(DIHE)=5.723 E(IMPR)=9.353 E(VDW )=40.715 E(ELEC)=47.019 | | E(HARM)=0.000 E(CDIH)=1.398 E(NCS )=0.000 E(NOE )=5.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9873.903 E(kin)=3106.294 temperature=226.939 | | Etotal =-12980.198 grad(E)=24.057 E(BOND)=1273.650 E(ANGL)=959.620 | | E(DIHE)=2280.775 E(IMPR)=201.361 E(VDW )=885.016 E(ELEC)=-18637.165 | | E(HARM)=0.000 E(CDIH)=6.046 E(NCS )=0.000 E(NOE )=50.499 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=124.429 E(kin)=26.731 temperature=1.953 | | Etotal =106.027 grad(E)=0.306 E(BOND)=20.875 E(ANGL)=30.869 | | E(DIHE)=6.552 E(IMPR)=11.631 E(VDW )=48.655 E(ELEC)=102.621 | | E(HARM)=0.000 E(CDIH)=1.758 E(NCS )=0.000 E(NOE )=5.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 595932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596631 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10024.581 E(kin)=3087.208 temperature=225.545 | | Etotal =-13111.789 grad(E)=23.766 E(BOND)=1277.439 E(ANGL)=968.331 | | E(DIHE)=2271.538 E(IMPR)=195.621 E(VDW )=934.697 E(ELEC)=-18811.937 | | E(HARM)=0.000 E(CDIH)=6.203 E(NCS )=0.000 E(NOE )=46.319 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10035.523 E(kin)=3082.412 temperature=225.195 | | Etotal =-13117.935 grad(E)=23.714 E(BOND)=1257.759 E(ANGL)=939.545 | | E(DIHE)=2274.555 E(IMPR)=201.270 E(VDW )=943.641 E(ELEC)=-18794.994 | | E(HARM)=0.000 E(CDIH)=9.024 E(NCS )=0.000 E(NOE )=51.264 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.549 E(kin)=23.677 temperature=1.730 | | Etotal =25.620 grad(E)=0.139 E(BOND)=16.945 E(ANGL)=18.181 | | E(DIHE)=5.677 E(IMPR)=8.348 E(VDW )=19.857 E(ELEC)=26.282 | | E(HARM)=0.000 E(CDIH)=2.324 E(NCS )=0.000 E(NOE )=4.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9927.776 E(kin)=3098.334 temperature=226.358 | | Etotal =-13026.110 grad(E)=23.943 E(BOND)=1268.353 E(ANGL)=952.928 | | E(DIHE)=2278.702 E(IMPR)=201.331 E(VDW )=904.558 E(ELEC)=-18689.775 | | E(HARM)=0.000 E(CDIH)=7.039 E(NCS )=0.000 E(NOE )=50.754 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=127.441 E(kin)=28.106 temperature=2.053 | | Etotal =109.221 grad(E)=0.309 E(BOND)=21.031 E(ANGL)=28.896 | | E(DIHE)=6.925 E(IMPR)=10.650 E(VDW )=49.733 E(ELEC)=113.077 | | E(HARM)=0.000 E(CDIH)=2.415 E(NCS )=0.000 E(NOE )=5.480 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 597215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598598 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10110.978 E(kin)=3099.387 temperature=226.435 | | Etotal =-13210.366 grad(E)=23.542 E(BOND)=1242.081 E(ANGL)=950.465 | | E(DIHE)=2271.219 E(IMPR)=204.570 E(VDW )=934.110 E(ELEC)=-18868.918 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=50.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10085.536 E(kin)=3090.716 temperature=225.801 | | Etotal =-13176.252 grad(E)=23.630 E(BOND)=1256.654 E(ANGL)=948.045 | | E(DIHE)=2268.441 E(IMPR)=205.652 E(VDW )=921.156 E(ELEC)=-18830.965 | | E(HARM)=0.000 E(CDIH)=5.607 E(NCS )=0.000 E(NOE )=49.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.925 E(kin)=24.391 temperature=1.782 | | Etotal =21.550 grad(E)=0.123 E(BOND)=18.561 E(ANGL)=17.434 | | E(DIHE)=5.108 E(IMPR)=9.719 E(VDW )=17.077 E(ELEC)=29.467 | | E(HARM)=0.000 E(CDIH)=1.574 E(NCS )=0.000 E(NOE )=2.584 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9967.216 E(kin)=3096.429 temperature=226.219 | | Etotal =-13063.645 grad(E)=23.864 E(BOND)=1265.428 E(ANGL)=951.708 | | E(DIHE)=2276.137 E(IMPR)=202.411 E(VDW )=908.707 E(ELEC)=-18725.072 | | E(HARM)=0.000 E(CDIH)=6.681 E(NCS )=0.000 E(NOE )=50.355 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=130.179 E(kin)=27.424 temperature=2.004 | | Etotal =115.281 grad(E)=0.306 E(BOND)=21.060 E(ANGL)=26.584 | | E(DIHE)=7.889 E(IMPR)=10.591 E(VDW )=44.493 E(ELEC)=116.382 | | E(HARM)=0.000 E(CDIH)=2.319 E(NCS )=0.000 E(NOE )=4.967 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 200.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 289.664 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 172.614 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 396.857 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : 0.01683 -0.00393 -0.01660 ang. mom. [amu A/ps] : 85067.96975 -95220.94387 1812.88453 kin. ener. [Kcal/mol] : 0.15763 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-10413.169 E(kin)=2762.655 temperature=201.834 | | Etotal =-13175.824 grad(E)=23.673 E(BOND)=1223.404 E(ANGL)=986.801 | | E(DIHE)=2271.219 E(IMPR)=221.452 E(VDW )=934.110 E(ELEC)=-18868.918 | | E(HARM)=0.000 E(CDIH)=5.463 E(NCS )=0.000 E(NOE )=50.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599326 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599503 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10745.571 E(kin)=2728.878 temperature=199.366 | | Etotal =-13474.448 grad(E)=22.854 E(BOND)=1215.311 E(ANGL)=894.581 | | E(DIHE)=2286.794 E(IMPR)=172.557 E(VDW )=924.800 E(ELEC)=-19036.631 | | E(HARM)=0.000 E(CDIH)=9.706 E(NCS )=0.000 E(NOE )=58.434 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10632.834 E(kin)=2777.587 temperature=202.925 | | Etotal =-13410.421 grad(E)=22.796 E(BOND)=1204.583 E(ANGL)=900.072 | | E(DIHE)=2276.501 E(IMPR)=188.745 E(VDW )=887.969 E(ELEC)=-18925.314 | | E(HARM)=0.000 E(CDIH)=6.172 E(NCS )=0.000 E(NOE )=50.850 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.319 E(kin)=29.659 temperature=2.167 | | Etotal =91.050 grad(E)=0.304 E(BOND)=22.959 E(ANGL)=36.717 | | E(DIHE)=4.712 E(IMPR)=13.400 E(VDW )=36.449 E(ELEC)=43.171 | | E(HARM)=0.000 E(CDIH)=1.675 E(NCS )=0.000 E(NOE )=2.875 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 599654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10832.219 E(kin)=2749.808 temperature=200.895 | | Etotal =-13582.027 grad(E)=22.544 E(BOND)=1185.346 E(ANGL)=851.202 | | E(DIHE)=2290.361 E(IMPR)=178.160 E(VDW )=985.757 E(ELEC)=-19143.045 | | E(HARM)=0.000 E(CDIH)=7.395 E(NCS )=0.000 E(NOE )=62.796 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10814.143 E(kin)=2748.372 temperature=200.790 | | Etotal =-13562.515 grad(E)=22.419 E(BOND)=1182.942 E(ANGL)=866.693 | | E(DIHE)=2280.780 E(IMPR)=187.008 E(VDW )=986.596 E(ELEC)=-19129.208 | | E(HARM)=0.000 E(CDIH)=8.012 E(NCS )=0.000 E(NOE )=54.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.229 E(kin)=17.862 temperature=1.305 | | Etotal =28.973 grad(E)=0.127 E(BOND)=15.595 E(ANGL)=17.611 | | E(DIHE)=3.481 E(IMPR)=8.071 E(VDW )=26.841 E(ELEC)=43.648 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=3.711 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10723.489 E(kin)=2762.979 temperature=201.858 | | Etotal =-13486.468 grad(E)=22.607 E(BOND)=1193.763 E(ANGL)=883.383 | | E(DIHE)=2278.640 E(IMPR)=187.877 E(VDW )=937.282 E(ELEC)=-19027.261 | | E(HARM)=0.000 E(CDIH)=7.092 E(NCS )=0.000 E(NOE )=52.756 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.432 E(kin)=28.509 temperature=2.083 | | Etotal =101.724 grad(E)=0.300 E(BOND)=22.411 E(ANGL)=33.282 | | E(DIHE)=4.662 E(IMPR)=11.095 E(VDW )=58.791 E(ELEC)=110.805 | | E(HARM)=0.000 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=3.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 602044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603649 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10895.888 E(kin)=2741.104 temperature=200.259 | | Etotal =-13636.992 grad(E)=22.546 E(BOND)=1173.581 E(ANGL)=872.170 | | E(DIHE)=2285.456 E(IMPR)=174.404 E(VDW )=1021.067 E(ELEC)=-19216.463 | | E(HARM)=0.000 E(CDIH)=4.771 E(NCS )=0.000 E(NOE )=48.021 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10866.046 E(kin)=2745.780 temperature=200.601 | | Etotal =-13611.826 grad(E)=22.303 E(BOND)=1180.122 E(ANGL)=851.138 | | E(DIHE)=2283.742 E(IMPR)=181.298 E(VDW )=1014.212 E(ELEC)=-19181.143 | | E(HARM)=0.000 E(CDIH)=6.080 E(NCS )=0.000 E(NOE )=52.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.352 E(kin)=20.155 temperature=1.473 | | Etotal =25.916 grad(E)=0.268 E(BOND)=23.839 E(ANGL)=20.008 | | E(DIHE)=7.355 E(IMPR)=8.330 E(VDW )=17.288 E(ELEC)=41.628 | | E(HARM)=0.000 E(CDIH)=1.650 E(NCS )=0.000 E(NOE )=5.700 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10771.008 E(kin)=2757.246 temperature=201.439 | | Etotal =-13528.254 grad(E)=22.506 E(BOND)=1189.216 E(ANGL)=872.634 | | E(DIHE)=2280.341 E(IMPR)=185.684 E(VDW )=962.926 E(ELEC)=-19078.555 | | E(HARM)=0.000 E(CDIH)=6.755 E(NCS )=0.000 E(NOE )=52.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=120.105 E(kin)=27.258 temperature=1.991 | | Etotal =103.027 grad(E)=0.323 E(BOND)=23.783 E(ANGL)=33.211 | | E(DIHE)=6.189 E(IMPR)=10.715 E(VDW )=60.984 E(ELEC)=118.427 | | E(HARM)=0.000 E(CDIH)=1.804 E(NCS )=0.000 E(NOE )=4.539 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604404 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605828 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10968.803 E(kin)=2718.189 temperature=198.585 | | Etotal =-13686.992 grad(E)=22.271 E(BOND)=1156.960 E(ANGL)=870.600 | | E(DIHE)=2265.571 E(IMPR)=180.676 E(VDW )=1092.258 E(ELEC)=-19316.275 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=54.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10956.241 E(kin)=2745.627 temperature=200.590 | | Etotal =-13701.869 grad(E)=22.120 E(BOND)=1171.081 E(ANGL)=850.013 | | E(DIHE)=2276.919 E(IMPR)=175.619 E(VDW )=1031.844 E(ELEC)=-19265.705 | | E(HARM)=0.000 E(CDIH)=8.454 E(NCS )=0.000 E(NOE )=49.906 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.631 E(kin)=18.260 temperature=1.334 | | Etotal =21.505 grad(E)=0.227 E(BOND)=16.133 E(ANGL)=14.522 | | E(DIHE)=5.383 E(IMPR)=9.079 E(VDW )=31.172 E(ELEC)=41.466 | | E(HARM)=0.000 E(CDIH)=2.132 E(NCS )=0.000 E(NOE )=3.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-10817.316 E(kin)=2754.342 temperature=201.226 | | Etotal =-13571.658 grad(E)=22.410 E(BOND)=1184.682 E(ANGL)=866.979 | | E(DIHE)=2279.485 E(IMPR)=183.168 E(VDW )=980.155 E(ELEC)=-19125.342 | | E(HARM)=0.000 E(CDIH)=7.180 E(NCS )=0.000 E(NOE )=52.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=131.834 E(kin)=25.805 temperature=1.885 | | Etotal =117.167 grad(E)=0.345 E(BOND)=23.472 E(ANGL)=31.239 | | E(DIHE)=6.178 E(IMPR)=11.212 E(VDW )=62.632 E(ELEC)=132.347 | | E(HARM)=0.000 E(CDIH)=2.029 E(NCS )=0.000 E(NOE )=4.555 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 175.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 263.331 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 189.875 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 555.600 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : -0.00951 -0.00826 0.01510 ang. mom. [amu A/ps] : -88706.31971 -6969.91406 106583.85295 kin. ener. [Kcal/mol] : 0.10612 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-11283.255 E(kin)=2378.562 temperature=173.773 | | Etotal =-13661.817 grad(E)=22.367 E(BOND)=1140.749 E(ANGL)=902.825 | | E(DIHE)=2265.571 E(IMPR)=189.837 E(VDW )=1092.258 E(ELEC)=-19316.275 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=54.753 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605253 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11622.970 E(kin)=2416.789 temperature=176.566 | | Etotal =-14039.759 grad(E)=20.979 E(BOND)=1081.297 E(ANGL)=793.136 | | E(DIHE)=2277.508 E(IMPR)=161.032 E(VDW )=1027.130 E(ELEC)=-19434.467 | | E(HARM)=0.000 E(CDIH)=8.047 E(NCS )=0.000 E(NOE )=46.558 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11472.798 E(kin)=2437.084 temperature=178.048 | | Etotal =-13909.882 grad(E)=21.558 E(BOND)=1134.726 E(ANGL)=822.144 | | E(DIHE)=2267.496 E(IMPR)=172.178 E(VDW )=1031.302 E(ELEC)=-19394.768 | | E(HARM)=0.000 E(CDIH)=8.715 E(NCS )=0.000 E(NOE )=48.326 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.933 E(kin)=26.091 temperature=1.906 | | Etotal =104.979 grad(E)=0.335 E(BOND)=37.265 E(ANGL)=29.744 | | E(DIHE)=5.501 E(IMPR)=10.400 E(VDW )=31.938 E(ELEC)=57.924 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=5.261 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 605232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605188 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604920 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11686.475 E(kin)=2398.712 temperature=175.245 | | Etotal =-14085.187 grad(E)=21.188 E(BOND)=1082.067 E(ANGL)=778.280 | | E(DIHE)=2291.169 E(IMPR)=172.326 E(VDW )=1056.144 E(ELEC)=-19522.154 | | E(HARM)=0.000 E(CDIH)=5.555 E(NCS )=0.000 E(NOE )=51.426 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11648.333 E(kin)=2403.329 temperature=175.582 | | Etotal =-14051.662 grad(E)=21.149 E(BOND)=1116.642 E(ANGL)=787.659 | | E(DIHE)=2284.964 E(IMPR)=172.005 E(VDW )=1058.758 E(ELEC)=-19527.952 | | E(HARM)=0.000 E(CDIH)=5.649 E(NCS )=0.000 E(NOE )=50.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.104 E(kin)=15.205 temperature=1.111 | | Etotal =29.861 grad(E)=0.141 E(BOND)=27.642 E(ANGL)=17.216 | | E(DIHE)=5.834 E(IMPR)=5.809 E(VDW )=16.494 E(ELEC)=49.287 | | E(HARM)=0.000 E(CDIH)=1.308 E(NCS )=0.000 E(NOE )=3.913 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11560.566 E(kin)=2420.206 temperature=176.815 | | Etotal =-13980.772 grad(E)=21.354 E(BOND)=1125.684 E(ANGL)=804.901 | | E(DIHE)=2276.230 E(IMPR)=172.091 E(VDW )=1045.030 E(ELEC)=-19461.360 | | E(HARM)=0.000 E(CDIH)=7.182 E(NCS )=0.000 E(NOE )=49.469 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=119.407 E(kin)=27.218 temperature=1.988 | | Etotal =104.793 grad(E)=0.328 E(BOND)=34.031 E(ANGL)=29.797 | | E(DIHE)=10.413 E(IMPR)=8.424 E(VDW )=28.888 E(ELEC)=85.596 | | E(HARM)=0.000 E(CDIH)=2.526 E(NCS )=0.000 E(NOE )=4.775 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 604911 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11699.788 E(kin)=2427.144 temperature=177.322 | | Etotal =-14126.932 grad(E)=21.049 E(BOND)=1085.472 E(ANGL)=793.625 | | E(DIHE)=2275.144 E(IMPR)=163.347 E(VDW )=1130.517 E(ELEC)=-19630.686 | | E(HARM)=0.000 E(CDIH)=6.290 E(NCS )=0.000 E(NOE )=49.359 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11692.145 E(kin)=2397.632 temperature=175.166 | | Etotal =-14089.777 grad(E)=21.014 E(BOND)=1107.855 E(ANGL)=796.974 | | E(DIHE)=2279.982 E(IMPR)=170.362 E(VDW )=1080.382 E(ELEC)=-19579.562 | | E(HARM)=0.000 E(CDIH)=5.757 E(NCS )=0.000 E(NOE )=48.473 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.194 E(kin)=13.193 temperature=0.964 | | Etotal =13.618 grad(E)=0.085 E(BOND)=28.530 E(ANGL)=15.953 | | E(DIHE)=4.408 E(IMPR)=6.553 E(VDW )=33.353 E(ELEC)=49.346 | | E(HARM)=0.000 E(CDIH)=1.357 E(NCS )=0.000 E(NOE )=2.726 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-11604.425 E(kin)=2412.681 temperature=176.265 | | Etotal =-14017.107 grad(E)=21.241 E(BOND)=1119.741 E(ANGL)=802.259 | | E(DIHE)=2277.481 E(IMPR)=171.515 E(VDW )=1056.814 E(ELEC)=-19500.761 | | E(HARM)=0.000 E(CDIH)=6.707 E(NCS )=0.000 E(NOE )=49.137 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=115.580 E(kin)=25.790 temperature=1.884 | | Etotal =100.117 grad(E)=0.316 E(BOND)=33.378 E(ANGL)=26.281 | | E(DIHE)=9.049 E(IMPR)=7.892 E(VDW )=34.711 E(ELEC)=93.813 | | E(HARM)=0.000 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=4.230 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 606125 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606387 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606668 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11720.414 E(kin)=2374.395 temperature=173.468 | | Etotal =-14094.810 grad(E)=21.153 E(BOND)=1128.380 E(ANGL)=799.971 | | E(DIHE)=2276.127 E(IMPR)=157.331 E(VDW )=1081.573 E(ELEC)=-19587.454 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=45.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11731.463 E(kin)=2396.786 temperature=175.104 | | Etotal =-14128.249 grad(E)=20.942 E(BOND)=1110.020 E(ANGL)=776.535 | | E(DIHE)=2277.214 E(IMPR)=167.226 E(VDW )=1115.164 E(ELEC)=-19627.757 | | E(HARM)=0.000 E(CDIH)=5.863 E(NCS )=0.000 E(NOE )=47.485 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.796 E(kin)=14.690 temperature=1.073 | | Etotal =14.204 grad(E)=0.119 E(BOND)=31.030 E(ANGL)=15.014 | | E(DIHE)=3.889 E(IMPR)=5.901 E(VDW )=14.532 E(ELEC)=33.023 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=4.357 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11636.185 E(kin)=2408.708 temperature=175.975 | | Etotal =-14044.893 grad(E)=21.166 E(BOND)=1117.311 E(ANGL)=795.828 | | E(DIHE)=2277.414 E(IMPR)=170.442 E(VDW )=1071.402 E(ELEC)=-19532.510 | | E(HARM)=0.000 E(CDIH)=6.496 E(NCS )=0.000 E(NOE )=48.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=114.299 E(kin)=24.499 temperature=1.790 | | Etotal =99.419 grad(E)=0.309 E(BOND)=33.075 E(ANGL)=26.428 | | E(DIHE)=8.075 E(IMPR)=7.673 E(VDW )=39.935 E(ELEC)=99.486 | | E(HARM)=0.000 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=4.322 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 150.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 208.862 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 777.840 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : 0.02603 0.00349 -0.01893 ang. mom. [amu A/ps] : 128284.06047 104758.03495 68268.99450 kin. ener. [Kcal/mol] : 0.28762 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-12045.773 E(kin)=2021.484 temperature=147.685 | | Etotal =-14067.257 grad(E)=21.288 E(BOND)=1119.088 E(ANGL)=830.084 | | E(DIHE)=2276.127 E(IMPR)=164.063 E(VDW )=1081.573 E(ELEC)=-19587.454 | | E(HARM)=0.000 E(CDIH)=3.404 E(NCS )=0.000 E(NOE )=45.858 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 607255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607702 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12385.259 E(kin)=2074.820 temperature=151.582 | | Etotal =-14460.079 grad(E)=19.803 E(BOND)=1029.971 E(ANGL)=717.007 | | E(DIHE)=2289.609 E(IMPR)=147.659 E(VDW )=1101.356 E(ELEC)=-19797.590 | | E(HARM)=0.000 E(CDIH)=5.272 E(NCS )=0.000 E(NOE )=46.637 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12250.089 E(kin)=2095.516 temperature=153.094 | | Etotal =-14345.605 grad(E)=20.005 E(BOND)=1057.264 E(ANGL)=726.164 | | E(DIHE)=2282.148 E(IMPR)=156.723 E(VDW )=1079.964 E(ELEC)=-19701.303 | | E(HARM)=0.000 E(CDIH)=5.339 E(NCS )=0.000 E(NOE )=48.096 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=103.790 E(kin)=25.503 temperature=1.863 | | Etotal =90.916 grad(E)=0.369 E(BOND)=37.846 E(ANGL)=26.750 | | E(DIHE)=5.841 E(IMPR)=7.131 E(VDW )=10.820 E(ELEC)=63.906 | | E(HARM)=0.000 E(CDIH)=1.270 E(NCS )=0.000 E(NOE )=4.349 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 608308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609027 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12487.185 E(kin)=2031.654 temperature=148.428 | | Etotal =-14518.839 grad(E)=19.599 E(BOND)=1016.910 E(ANGL)=688.182 | | E(DIHE)=2279.342 E(IMPR)=154.147 E(VDW )=1212.914 E(ELEC)=-19931.302 | | E(HARM)=0.000 E(CDIH)=6.465 E(NCS )=0.000 E(NOE )=54.502 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12459.821 E(kin)=2064.597 temperature=150.835 | | Etotal =-14524.418 grad(E)=19.505 E(BOND)=1029.931 E(ANGL)=702.207 | | E(DIHE)=2283.984 E(IMPR)=149.179 E(VDW )=1138.651 E(ELEC)=-19883.353 | | E(HARM)=0.000 E(CDIH)=6.152 E(NCS )=0.000 E(NOE )=48.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.171 E(kin)=20.541 temperature=1.501 | | Etotal =31.542 grad(E)=0.309 E(BOND)=34.470 E(ANGL)=16.205 | | E(DIHE)=3.122 E(IMPR)=4.975 E(VDW )=40.505 E(ELEC)=60.030 | | E(HARM)=0.000 E(CDIH)=1.374 E(NCS )=0.000 E(NOE )=5.284 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12354.955 E(kin)=2080.056 temperature=151.965 | | Etotal =-14435.012 grad(E)=19.755 E(BOND)=1043.598 E(ANGL)=714.185 | | E(DIHE)=2283.066 E(IMPR)=152.951 E(VDW )=1109.308 E(ELEC)=-19792.328 | | E(HARM)=0.000 E(CDIH)=5.745 E(NCS )=0.000 E(NOE )=48.463 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=130.128 E(kin)=27.842 temperature=2.034 | | Etotal =112.356 grad(E)=0.422 E(BOND)=38.691 E(ANGL)=25.151 | | E(DIHE)=4.772 E(IMPR)=7.213 E(VDW )=41.712 E(ELEC)=110.133 | | E(HARM)=0.000 E(CDIH)=1.384 E(NCS )=0.000 E(NOE )=4.853 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 609952 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610909 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611918 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12486.884 E(kin)=2066.041 temperature=150.941 | | Etotal =-14552.925 grad(E)=19.128 E(BOND)=1009.197 E(ANGL)=665.395 | | E(DIHE)=2268.575 E(IMPR)=155.857 E(VDW )=1181.424 E(ELEC)=-19884.808 | | E(HARM)=0.000 E(CDIH)=5.904 E(NCS )=0.000 E(NOE )=45.532 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12501.599 E(kin)=2053.317 temperature=150.011 | | Etotal =-14554.916 grad(E)=19.420 E(BOND)=1031.100 E(ANGL)=692.091 | | E(DIHE)=2272.354 E(IMPR)=154.706 E(VDW )=1189.091 E(ELEC)=-19950.951 | | E(HARM)=0.000 E(CDIH)=5.707 E(NCS )=0.000 E(NOE )=50.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.805 E(kin)=16.679 temperature=1.219 | | Etotal =20.096 grad(E)=0.193 E(BOND)=29.158 E(ANGL)=15.237 | | E(DIHE)=3.049 E(IMPR)=4.223 E(VDW )=8.931 E(ELEC)=38.067 | | E(HARM)=0.000 E(CDIH)=1.475 E(NCS )=0.000 E(NOE )=4.697 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12403.837 E(kin)=2071.143 temperature=151.313 | | Etotal =-14474.980 grad(E)=19.644 E(BOND)=1039.432 E(ANGL)=706.820 | | E(DIHE)=2279.496 E(IMPR)=153.536 E(VDW )=1135.902 E(ELEC)=-19845.202 | | E(HARM)=0.000 E(CDIH)=5.733 E(NCS )=0.000 E(NOE )=49.304 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=126.973 E(kin)=27.720 temperature=2.025 | | Etotal =108.376 grad(E)=0.395 E(BOND)=36.278 E(ANGL)=24.649 | | E(DIHE)=6.617 E(IMPR)=6.428 E(VDW )=51.001 E(ELEC)=118.999 | | E(HARM)=0.000 E(CDIH)=1.415 E(NCS )=0.000 E(NOE )=4.946 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 612565 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12499.096 E(kin)=2053.653 temperature=150.036 | | Etotal =-14552.748 grad(E)=19.469 E(BOND)=1047.896 E(ANGL)=699.492 | | E(DIHE)=2274.869 E(IMPR)=151.681 E(VDW )=1180.823 E(ELEC)=-19960.026 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=46.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12499.612 E(kin)=2054.742 temperature=150.115 | | Etotal =-14554.354 grad(E)=19.423 E(BOND)=1033.413 E(ANGL)=706.918 | | E(DIHE)=2270.076 E(IMPR)=152.399 E(VDW )=1152.766 E(ELEC)=-19921.207 | | E(HARM)=0.000 E(CDIH)=6.212 E(NCS )=0.000 E(NOE )=45.069 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=12.887 E(kin)=17.074 temperature=1.247 | | Etotal =20.198 grad(E)=0.219 E(BOND)=31.414 E(ANGL)=14.124 | | E(DIHE)=2.343 E(IMPR)=5.260 E(VDW )=18.044 E(ELEC)=32.479 | | E(HARM)=0.000 E(CDIH)=1.493 E(NCS )=0.000 E(NOE )=1.797 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12427.780 E(kin)=2067.043 temperature=151.014 | | Etotal =-14494.823 grad(E)=19.588 E(BOND)=1037.927 E(ANGL)=706.845 | | E(DIHE)=2277.141 E(IMPR)=153.252 E(VDW )=1140.118 E(ELEC)=-19864.203 | | E(HARM)=0.000 E(CDIH)=5.853 E(NCS )=0.000 E(NOE )=48.245 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.699 E(kin)=26.450 temperature=1.932 | | Etotal =100.461 grad(E)=0.372 E(BOND)=35.222 E(ANGL)=22.485 | | E(DIHE)=7.130 E(IMPR)=6.176 E(VDW )=45.668 E(ELEC)=109.395 | | E(HARM)=0.000 E(CDIH)=1.450 E(NCS )=0.000 E(NOE )=4.746 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 125.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 229.749 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : 0.02041 -0.00036 0.01574 ang. mom. [amu A/ps] : -53915.18973 31039.02192 15460.43620 kin. ener. [Kcal/mol] : 0.18232 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-12800.564 E(kin)=1718.966 temperature=125.584 | | Etotal =-14519.530 grad(E)=19.672 E(BOND)=1047.896 E(ANGL)=727.788 | | E(DIHE)=2274.869 E(IMPR)=156.603 E(VDW )=1180.823 E(ELEC)=-19960.026 | | E(HARM)=0.000 E(CDIH)=6.157 E(NCS )=0.000 E(NOE )=46.360 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614383 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13190.613 E(kin)=1730.531 temperature=126.429 | | Etotal =-14921.145 grad(E)=17.725 E(BOND)=947.092 E(ANGL)=605.843 | | E(DIHE)=2278.492 E(IMPR)=145.141 E(VDW )=1216.473 E(ELEC)=-20166.932 | | E(HARM)=0.000 E(CDIH)=7.714 E(NCS )=0.000 E(NOE )=45.031 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13023.230 E(kin)=1758.063 temperature=128.440 | | Etotal =-14781.293 grad(E)=18.328 E(BOND)=969.217 E(ANGL)=649.668 | | E(DIHE)=2270.309 E(IMPR)=149.655 E(VDW )=1180.113 E(ELEC)=-20055.232 | | E(HARM)=0.000 E(CDIH)=8.120 E(NCS )=0.000 E(NOE )=46.856 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=114.485 E(kin)=20.734 temperature=1.515 | | Etotal =103.391 grad(E)=0.350 E(BOND)=22.687 E(ANGL)=27.744 | | E(DIHE)=3.625 E(IMPR)=5.739 E(VDW )=26.492 E(ELEC)=86.045 | | E(HARM)=0.000 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=2.912 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 614521 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13261.614 E(kin)=1700.258 temperature=124.217 | | Etotal =-14961.872 grad(E)=17.726 E(BOND)=958.827 E(ANGL)=613.948 | | E(DIHE)=2291.140 E(IMPR)=135.694 E(VDW )=1269.225 E(ELEC)=-20287.301 | | E(HARM)=0.000 E(CDIH)=7.757 E(NCS )=0.000 E(NOE )=48.837 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13230.629 E(kin)=1718.812 temperature=125.573 | | Etotal =-14949.442 grad(E)=17.818 E(BOND)=949.036 E(ANGL)=609.936 | | E(DIHE)=2282.955 E(IMPR)=144.451 E(VDW )=1229.782 E(ELEC)=-20222.956 | | E(HARM)=0.000 E(CDIH)=7.310 E(NCS )=0.000 E(NOE )=50.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.201 E(kin)=14.922 temperature=1.090 | | Etotal =28.072 grad(E)=0.214 E(BOND)=15.048 E(ANGL)=11.334 | | E(DIHE)=5.364 E(IMPR)=5.339 E(VDW )=17.127 E(ELEC)=40.135 | | E(HARM)=0.000 E(CDIH)=1.733 E(NCS )=0.000 E(NOE )=3.687 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13126.930 E(kin)=1738.438 temperature=127.007 | | Etotal =-14865.368 grad(E)=18.073 E(BOND)=959.126 E(ANGL)=629.802 | | E(DIHE)=2276.632 E(IMPR)=147.053 E(VDW )=1204.947 E(ELEC)=-20139.094 | | E(HARM)=0.000 E(CDIH)=7.715 E(NCS )=0.000 E(NOE )=48.451 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.854 E(kin)=26.673 temperature=1.949 | | Etotal =113.170 grad(E)=0.387 E(BOND)=21.734 E(ANGL)=29.047 | | E(DIHE)=7.806 E(IMPR)=6.123 E(VDW )=33.382 E(ELEC)=107.425 | | E(HARM)=0.000 E(CDIH)=1.576 E(NCS )=0.000 E(NOE )=3.685 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 614903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13248.209 E(kin)=1717.512 temperature=125.478 | | Etotal =-14965.722 grad(E)=17.883 E(BOND)=958.940 E(ANGL)=632.208 | | E(DIHE)=2270.736 E(IMPR)=133.935 E(VDW )=1195.709 E(ELEC)=-20208.434 | | E(HARM)=0.000 E(CDIH)=6.892 E(NCS )=0.000 E(NOE )=44.293 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13261.314 E(kin)=1710.198 temperature=124.944 | | Etotal =-14971.512 grad(E)=17.720 E(BOND)=944.311 E(ANGL)=618.033 | | E(DIHE)=2283.177 E(IMPR)=137.630 E(VDW )=1241.469 E(ELEC)=-20252.088 | | E(HARM)=0.000 E(CDIH)=5.690 E(NCS )=0.000 E(NOE )=50.267 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=8.513 E(kin)=13.231 temperature=0.967 | | Etotal =15.794 grad(E)=0.207 E(BOND)=13.678 E(ANGL)=17.229 | | E(DIHE)=9.914 E(IMPR)=4.544 E(VDW )=16.359 E(ELEC)=37.013 | | E(HARM)=0.000 E(CDIH)=1.974 E(NCS )=0.000 E(NOE )=2.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13171.725 E(kin)=1729.025 temperature=126.319 | | Etotal =-14900.749 grad(E)=17.955 E(BOND)=954.188 E(ANGL)=625.879 | | E(DIHE)=2278.813 E(IMPR)=143.912 E(VDW )=1217.121 E(ELEC)=-20176.759 | | E(HARM)=0.000 E(CDIH)=7.040 E(NCS )=0.000 E(NOE )=49.056 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.714 E(kin)=26.643 temperature=1.947 | | Etotal =105.476 grad(E)=0.376 E(BOND)=20.641 E(ANGL)=26.310 | | E(DIHE)=9.105 E(IMPR)=7.184 E(VDW )=33.593 E(ELEC)=104.820 | | E(HARM)=0.000 E(CDIH)=1.966 E(NCS )=0.000 E(NOE )=3.481 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 615259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615747 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13233.065 E(kin)=1705.582 temperature=124.606 | | Etotal =-14938.647 grad(E)=17.867 E(BOND)=958.380 E(ANGL)=633.362 | | E(DIHE)=2270.684 E(IMPR)=137.370 E(VDW )=1187.095 E(ELEC)=-20174.649 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=43.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13248.952 E(kin)=1708.885 temperature=124.848 | | Etotal =-14957.836 grad(E)=17.737 E(BOND)=948.252 E(ANGL)=609.962 | | E(DIHE)=2277.320 E(IMPR)=137.531 E(VDW )=1217.767 E(ELEC)=-20199.860 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=46.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.768 E(kin)=10.298 temperature=0.752 | | Etotal =13.317 grad(E)=0.159 E(BOND)=13.490 E(ANGL)=12.243 | | E(DIHE)=3.225 E(IMPR)=5.161 E(VDW )=17.434 E(ELEC)=20.575 | | E(HARM)=0.000 E(CDIH)=0.893 E(NCS )=0.000 E(NOE )=1.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13191.031 E(kin)=1723.990 temperature=125.951 | | Etotal =-14915.021 grad(E)=17.901 E(BOND)=952.704 E(ANGL)=621.900 | | E(DIHE)=2278.440 E(IMPR)=142.317 E(VDW )=1217.283 E(ELEC)=-20182.534 | | E(HARM)=0.000 E(CDIH)=6.431 E(NCS )=0.000 E(NOE )=48.439 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=113.942 E(kin)=25.198 temperature=1.841 | | Etotal =94.864 grad(E)=0.348 E(BOND)=19.278 E(ANGL)=24.579 | | E(DIHE)=8.074 E(IMPR)=7.280 E(VDW )=30.372 E(ELEC)=91.904 | | E(HARM)=0.000 E(CDIH)=2.052 E(NCS )=0.000 E(NOE )=3.294 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 100.000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : 0.01127 -0.00644 0.01868 ang. mom. [amu A/ps] : -85332.40943-116008.23912 39537.76190 kin. ener. [Kcal/mol] : 0.14198 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-13509.665 E(kin)=1406.547 temperature=102.759 | | Etotal =-14916.212 grad(E)=17.999 E(BOND)=958.380 E(ANGL)=655.797 | | E(DIHE)=2270.684 E(IMPR)=137.370 E(VDW )=1187.095 E(ELEC)=-20174.649 | | E(HARM)=0.000 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=43.286 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616021 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13939.523 E(kin)=1387.347 temperature=101.357 | | Etotal =-15326.870 grad(E)=16.228 E(BOND)=869.888 E(ANGL)=537.392 | | E(DIHE)=2273.632 E(IMPR)=114.262 E(VDW )=1253.891 E(ELEC)=-20431.605 | | E(HARM)=0.000 E(CDIH)=6.354 E(NCS )=0.000 E(NOE )=49.316 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13788.826 E(kin)=1420.797 temperature=103.800 | | Etotal =-15209.623 grad(E)=16.486 E(BOND)=883.184 E(ANGL)=554.616 | | E(DIHE)=2276.182 E(IMPR)=129.508 E(VDW )=1233.457 E(ELEC)=-20337.621 | | E(HARM)=0.000 E(CDIH)=4.685 E(NCS )=0.000 E(NOE )=46.366 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=126.290 E(kin)=29.991 temperature=2.191 | | Etotal =100.262 grad(E)=0.409 E(BOND)=19.479 E(ANGL)=24.380 | | E(DIHE)=3.289 E(IMPR)=5.152 E(VDW )=24.980 E(ELEC)=89.278 | | E(HARM)=0.000 E(CDIH)=1.176 E(NCS )=0.000 E(NOE )=1.676 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616191 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616163 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14003.739 E(kin)=1377.894 temperature=100.666 | | Etotal =-15381.633 grad(E)=15.798 E(BOND)=847.623 E(ANGL)=532.977 | | E(DIHE)=2277.192 E(IMPR)=123.354 E(VDW )=1291.561 E(ELEC)=-20510.010 | | E(HARM)=0.000 E(CDIH)=8.611 E(NCS )=0.000 E(NOE )=47.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13990.656 E(kin)=1375.832 temperature=100.515 | | Etotal =-15366.489 grad(E)=15.900 E(BOND)=862.527 E(ANGL)=531.441 | | E(DIHE)=2275.154 E(IMPR)=119.924 E(VDW )=1274.018 E(ELEC)=-20485.691 | | E(HARM)=0.000 E(CDIH)=5.981 E(NCS )=0.000 E(NOE )=50.158 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.638 E(kin)=12.211 temperature=0.892 | | Etotal =14.037 grad(E)=0.134 E(BOND)=13.224 E(ANGL)=9.252 | | E(DIHE)=4.530 E(IMPR)=4.530 E(VDW )=15.105 E(ELEC)=29.346 | | E(HARM)=0.000 E(CDIH)=1.133 E(NCS )=0.000 E(NOE )=2.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13889.741 E(kin)=1398.315 temperature=102.158 | | Etotal =-15288.056 grad(E)=16.193 E(BOND)=872.855 E(ANGL)=543.029 | | E(DIHE)=2275.668 E(IMPR)=124.716 E(VDW )=1253.737 E(ELEC)=-20411.656 | | E(HARM)=0.000 E(CDIH)=5.333 E(NCS )=0.000 E(NOE )=48.262 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=135.329 E(kin)=32.089 temperature=2.344 | | Etotal =106.191 grad(E)=0.423 E(BOND)=19.591 E(ANGL)=21.777 | | E(DIHE)=3.992 E(IMPR)=6.819 E(VDW )=28.937 E(ELEC)=99.484 | | E(HARM)=0.000 E(CDIH)=1.324 E(NCS )=0.000 E(NOE )=2.752 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 616665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14001.149 E(kin)=1366.274 temperature=99.817 | | Etotal =-15367.423 grad(E)=15.772 E(BOND)=863.274 E(ANGL)=531.093 | | E(DIHE)=2274.483 E(IMPR)=132.393 E(VDW )=1306.843 E(ELEC)=-20528.129 | | E(HARM)=0.000 E(CDIH)=5.519 E(NCS )=0.000 E(NOE )=47.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14005.609 E(kin)=1368.359 temperature=99.969 | | Etotal =-15373.968 grad(E)=15.817 E(BOND)=860.740 E(ANGL)=531.380 | | E(DIHE)=2282.308 E(IMPR)=123.042 E(VDW )=1315.576 E(ELEC)=-20541.183 | | E(HARM)=0.000 E(CDIH)=5.980 E(NCS )=0.000 E(NOE )=48.189 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.780 E(kin)=9.946 temperature=0.727 | | Etotal =10.696 grad(E)=0.145 E(BOND)=11.659 E(ANGL)=6.073 | | E(DIHE)=3.635 E(IMPR)=5.668 E(VDW )=13.454 E(ELEC)=16.884 | | E(HARM)=0.000 E(CDIH)=1.220 E(NCS )=0.000 E(NOE )=3.061 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13928.364 E(kin)=1388.329 temperature=101.428 | | Etotal =-15316.693 grad(E)=16.068 E(BOND)=868.817 E(ANGL)=539.146 | | E(DIHE)=2277.881 E(IMPR)=124.158 E(VDW )=1274.350 E(ELEC)=-20454.831 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=48.238 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=123.290 E(kin)=30.313 temperature=2.215 | | Etotal =95.896 grad(E)=0.397 E(BOND)=18.271 E(ANGL)=18.937 | | E(DIHE)=4.982 E(IMPR)=6.506 E(VDW )=38.319 E(ELEC)=102.085 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=2.859 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 617486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618110 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13984.452 E(kin)=1361.084 temperature=99.438 | | Etotal =-15345.536 grad(E)=15.787 E(BOND)=872.847 E(ANGL)=535.333 | | E(DIHE)=2280.010 E(IMPR)=123.778 E(VDW )=1260.750 E(ELEC)=-20465.895 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=42.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13995.606 E(kin)=1366.478 temperature=99.832 | | Etotal =-15362.085 grad(E)=15.837 E(BOND)=859.205 E(ANGL)=535.668 | | E(DIHE)=2273.179 E(IMPR)=123.140 E(VDW )=1283.672 E(ELEC)=-20490.647 | | E(HARM)=0.000 E(CDIH)=5.898 E(NCS )=0.000 E(NOE )=47.802 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.471 E(kin)=8.553 temperature=0.625 | | Etotal =9.735 grad(E)=0.066 E(BOND)=12.461 E(ANGL)=8.252 | | E(DIHE)=4.642 E(IMPR)=5.444 E(VDW )=19.760 E(ELEC)=25.868 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=2.877 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13945.175 E(kin)=1382.867 temperature=101.029 | | Etotal =-15328.041 grad(E)=16.010 E(BOND)=866.414 E(ANGL)=538.276 | | E(DIHE)=2276.705 E(IMPR)=123.903 E(VDW )=1276.681 E(ELEC)=-20463.785 | | E(HARM)=0.000 E(CDIH)=5.636 E(NCS )=0.000 E(NOE )=48.129 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=110.694 E(kin)=28.231 temperature=2.062 | | Etotal =85.481 grad(E)=0.360 E(BOND)=17.507 E(ANGL)=16.978 | | E(DIHE)=5.306 E(IMPR)=6.273 E(VDW )=34.859 E(ELEC)=90.685 | | E(HARM)=0.000 E(CDIH)=1.285 E(NCS )=0.000 E(NOE )=2.870 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 75.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : -0.00366 -0.00938 0.00139 ang. mom. [amu A/ps] : 50961.30232 -40731.94386 -64895.92321 kin. ener. [Kcal/mol] : 0.02835 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-14315.624 E(kin)=1029.913 temperature=75.243 | | Etotal =-15345.536 grad(E)=15.787 E(BOND)=872.847 E(ANGL)=535.333 | | E(DIHE)=2280.010 E(IMPR)=123.778 E(VDW )=1260.750 E(ELEC)=-20465.895 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=42.079 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618583 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14674.754 E(kin)=1046.354 temperature=76.444 | | Etotal =-15721.108 grad(E)=13.795 E(BOND)=783.278 E(ANGL)=463.231 | | E(DIHE)=2267.144 E(IMPR)=107.586 E(VDW )=1295.994 E(ELEC)=-20690.541 | | E(HARM)=0.000 E(CDIH)=5.782 E(NCS )=0.000 E(NOE )=46.419 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14535.074 E(kin)=1070.511 temperature=78.209 | | Etotal =-15605.584 grad(E)=14.265 E(BOND)=792.782 E(ANGL)=471.581 | | E(DIHE)=2272.763 E(IMPR)=112.918 E(VDW )=1265.397 E(ELEC)=-20571.296 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=45.049 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.005 E(kin)=22.507 temperature=1.644 | | Etotal =95.557 grad(E)=0.455 E(BOND)=18.883 E(ANGL)=16.515 | | E(DIHE)=4.776 E(IMPR)=4.880 E(VDW )=15.292 E(ELEC)=76.326 | | E(HARM)=0.000 E(CDIH)=0.718 E(NCS )=0.000 E(NOE )=1.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 618744 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619030 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14748.710 E(kin)=1032.254 temperature=75.414 | | Etotal =-15780.964 grad(E)=13.531 E(BOND)=790.033 E(ANGL)=448.495 | | E(DIHE)=2265.203 E(IMPR)=107.295 E(VDW )=1328.081 E(ELEC)=-20773.227 | | E(HARM)=0.000 E(CDIH)=6.101 E(NCS )=0.000 E(NOE )=47.055 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14716.867 E(kin)=1035.174 temperature=75.628 | | Etotal =-15752.041 grad(E)=13.681 E(BOND)=776.781 E(ANGL)=453.248 | | E(DIHE)=2270.498 E(IMPR)=106.541 E(VDW )=1328.799 E(ELEC)=-20738.843 | | E(HARM)=0.000 E(CDIH)=4.946 E(NCS )=0.000 E(NOE )=45.989 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.240 E(kin)=8.826 temperature=0.645 | | Etotal =18.549 grad(E)=0.166 E(BOND)=11.147 E(ANGL)=8.299 | | E(DIHE)=3.012 E(IMPR)=3.328 E(VDW )=12.371 E(ELEC)=24.602 | | E(HARM)=0.000 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=1.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14625.970 E(kin)=1052.842 temperature=76.918 | | Etotal =-15678.813 grad(E)=13.973 E(BOND)=784.781 E(ANGL)=462.414 | | E(DIHE)=2271.631 E(IMPR)=109.730 E(VDW )=1297.098 E(ELEC)=-20655.069 | | E(HARM)=0.000 E(CDIH)=5.083 E(NCS )=0.000 E(NOE )=45.519 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.788 E(kin)=24.585 temperature=1.796 | | Etotal =100.499 grad(E)=0.450 E(BOND)=17.447 E(ANGL)=15.963 | | E(DIHE)=4.150 E(IMPR)=5.255 E(VDW )=34.618 E(ELEC)=101.160 | | E(HARM)=0.000 E(CDIH)=0.790 E(NCS )=0.000 E(NOE )=1.478 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 619503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620023 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14745.786 E(kin)=1018.700 temperature=74.424 | | Etotal =-15764.486 grad(E)=13.758 E(BOND)=792.494 E(ANGL)=441.194 | | E(DIHE)=2269.615 E(IMPR)=107.090 E(VDW )=1339.752 E(ELEC)=-20763.757 | | E(HARM)=0.000 E(CDIH)=4.848 E(NCS )=0.000 E(NOE )=44.279 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14750.818 E(kin)=1026.009 temperature=74.958 | | Etotal =-15776.828 grad(E)=13.574 E(BOND)=773.616 E(ANGL)=447.974 | | E(DIHE)=2267.793 E(IMPR)=104.343 E(VDW )=1322.138 E(ELEC)=-20744.662 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=46.749 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.131 E(kin)=6.465 temperature=0.472 | | Etotal =7.027 grad(E)=0.097 E(BOND)=13.157 E(ANGL)=5.126 | | E(DIHE)=2.746 E(IMPR)=3.793 E(VDW )=14.238 E(ELEC)=21.867 | | E(HARM)=0.000 E(CDIH)=0.867 E(NCS )=0.000 E(NOE )=2.299 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-14667.586 E(kin)=1043.898 temperature=76.265 | | Etotal =-15711.484 grad(E)=13.840 E(BOND)=781.060 E(ANGL)=457.601 | | E(DIHE)=2270.351 E(IMPR)=107.934 E(VDW )=1305.445 E(ELEC)=-20684.934 | | E(HARM)=0.000 E(CDIH)=5.129 E(NCS )=0.000 E(NOE )=45.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.863 E(kin)=24.018 temperature=1.755 | | Etotal =94.259 grad(E)=0.417 E(BOND)=16.981 E(ANGL)=14.999 | | E(DIHE)=4.155 E(IMPR)=5.445 E(VDW )=31.715 E(ELEC)=93.624 | | E(HARM)=0.000 E(CDIH)=0.819 E(NCS )=0.000 E(NOE )=1.885 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 620522 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14724.695 E(kin)=1018.778 temperature=74.430 | | Etotal =-15743.473 grad(E)=13.831 E(BOND)=785.556 E(ANGL)=462.073 | | E(DIHE)=2263.968 E(IMPR)=106.388 E(VDW )=1344.003 E(ELEC)=-20753.288 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=43.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14738.506 E(kin)=1024.120 temperature=74.820 | | Etotal =-15762.627 grad(E)=13.600 E(BOND)=776.030 E(ANGL)=454.127 | | E(DIHE)=2267.378 E(IMPR)=107.089 E(VDW )=1347.235 E(ELEC)=-20760.997 | | E(HARM)=0.000 E(CDIH)=4.071 E(NCS )=0.000 E(NOE )=42.440 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.343 E(kin)=6.430 temperature=0.470 | | Etotal =9.208 grad(E)=0.131 E(BOND)=13.510 E(ANGL)=7.598 | | E(DIHE)=3.075 E(IMPR)=3.432 E(VDW )=5.930 E(ELEC)=18.158 | | E(HARM)=0.000 E(CDIH)=0.768 E(NCS )=0.000 E(NOE )=2.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14685.316 E(kin)=1038.954 temperature=75.904 | | Etotal =-15724.270 grad(E)=13.780 E(BOND)=779.802 E(ANGL)=456.732 | | E(DIHE)=2269.608 E(IMPR)=107.723 E(VDW )=1315.892 E(ELEC)=-20703.949 | | E(HARM)=0.000 E(CDIH)=4.865 E(NCS )=0.000 E(NOE )=45.057 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=104.141 E(kin)=22.723 temperature=1.660 | | Etotal =84.706 grad(E)=0.381 E(BOND)=16.329 E(ANGL)=13.617 | | E(DIHE)=4.120 E(IMPR)=5.032 E(VDW )=33.025 E(ELEC)=87.985 | | E(HARM)=0.000 E(CDIH)=0.928 E(NCS )=0.000 E(NOE )=2.474 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 50.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : -0.00802 -0.00472 -0.00678 ang. mom. [amu A/ps] : 25101.94480 3678.27054 54375.13643 kin. ener. [Kcal/mol] : 0.03635 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-15071.829 E(kin)=671.644 temperature=49.069 | | Etotal =-15743.473 grad(E)=13.831 E(BOND)=785.556 E(ANGL)=462.073 | | E(DIHE)=2263.968 E(IMPR)=106.388 E(VDW )=1344.003 E(ELEC)=-20753.288 | | E(HARM)=0.000 E(CDIH)=4.733 E(NCS )=0.000 E(NOE )=43.094 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15432.491 E(kin)=696.445 temperature=50.881 | | Etotal =-16128.936 grad(E)=11.339 E(BOND)=714.194 E(ANGL)=384.787 | | E(DIHE)=2264.759 E(IMPR)=89.487 E(VDW )=1362.486 E(ELEC)=-20988.422 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=41.059 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15292.903 E(kin)=728.579 temperature=53.228 | | Etotal =-16021.482 grad(E)=11.817 E(BOND)=714.413 E(ANGL)=398.765 | | E(DIHE)=2264.973 E(IMPR)=93.189 E(VDW )=1327.088 E(ELEC)=-20866.183 | | E(HARM)=0.000 E(CDIH)=3.723 E(NCS )=0.000 E(NOE )=42.551 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.911 E(kin)=23.048 temperature=1.684 | | Etotal =95.513 grad(E)=0.520 E(BOND)=18.649 E(ANGL)=18.002 | | E(DIHE)=2.021 E(IMPR)=3.011 E(VDW )=16.067 E(ELEC)=77.572 | | E(HARM)=0.000 E(CDIH)=0.672 E(NCS )=0.000 E(NOE )=1.662 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621836 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15475.463 E(kin)=684.808 temperature=50.031 | | Etotal =-16160.271 grad(E)=11.107 E(BOND)=722.978 E(ANGL)=371.118 | | E(DIHE)=2265.302 E(IMPR)=88.828 E(VDW )=1392.058 E(ELEC)=-21052.379 | | E(HARM)=0.000 E(CDIH)=5.573 E(NCS )=0.000 E(NOE )=46.251 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15460.497 E(kin)=689.167 temperature=50.349 | | Etotal =-16149.664 grad(E)=11.174 E(BOND)=698.949 E(ANGL)=377.622 | | E(DIHE)=2265.663 E(IMPR)=89.720 E(VDW )=1383.363 E(ELEC)=-21013.051 | | E(HARM)=0.000 E(CDIH)=4.256 E(NCS )=0.000 E(NOE )=43.813 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.233 E(kin)=9.316 temperature=0.681 | | Etotal =12.371 grad(E)=0.190 E(BOND)=14.969 E(ANGL)=7.426 | | E(DIHE)=2.509 E(IMPR)=2.549 E(VDW )=14.992 E(ELEC)=26.867 | | E(HARM)=0.000 E(CDIH)=0.921 E(NCS )=0.000 E(NOE )=2.910 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-15376.700 E(kin)=708.873 temperature=51.789 | | Etotal =-16085.573 grad(E)=11.496 E(BOND)=706.681 E(ANGL)=388.194 | | E(DIHE)=2265.318 E(IMPR)=91.455 E(VDW )=1355.225 E(ELEC)=-20939.617 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=43.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=115.530 E(kin)=26.407 temperature=1.929 | | Etotal =93.518 grad(E)=0.507 E(BOND)=18.594 E(ANGL)=17.360 | | E(DIHE)=2.304 E(IMPR)=3.285 E(VDW )=32.143 E(ELEC)=93.607 | | E(HARM)=0.000 E(CDIH)=0.849 E(NCS )=0.000 E(NOE )=2.452 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 621975 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15477.026 E(kin)=684.272 temperature=49.991 | | Etotal =-16161.298 grad(E)=11.007 E(BOND)=705.807 E(ANGL)=372.856 | | E(DIHE)=2259.565 E(IMPR)=96.409 E(VDW )=1346.465 E(ELEC)=-20991.289 | | E(HARM)=0.000 E(CDIH)=4.989 E(NCS )=0.000 E(NOE )=43.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15480.370 E(kin)=684.571 temperature=50.013 | | Etotal =-16164.940 grad(E)=11.101 E(BOND)=694.530 E(ANGL)=374.475 | | E(DIHE)=2264.292 E(IMPR)=89.156 E(VDW )=1382.541 E(ELEC)=-21019.035 | | E(HARM)=0.000 E(CDIH)=4.289 E(NCS )=0.000 E(NOE )=44.811 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=2.923 E(kin)=8.173 temperature=0.597 | | Etotal =8.050 grad(E)=0.132 E(BOND)=13.894 E(ANGL)=6.547 | | E(DIHE)=2.662 E(IMPR)=3.182 E(VDW )=13.849 E(ELEC)=19.226 | | E(HARM)=0.000 E(CDIH)=0.584 E(NCS )=0.000 E(NOE )=2.250 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15411.256 E(kin)=700.772 temperature=51.197 | | Etotal =-16112.029 grad(E)=11.364 E(BOND)=702.631 E(ANGL)=383.621 | | E(DIHE)=2264.976 E(IMPR)=90.688 E(VDW )=1364.331 E(ELEC)=-20966.090 | | E(HARM)=0.000 E(CDIH)=4.090 E(NCS )=0.000 E(NOE )=43.725 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=106.251 E(kin)=24.868 temperature=1.817 | | Etotal =85.157 grad(E)=0.460 E(BOND)=18.101 E(ANGL)=16.032 | | E(DIHE)=2.477 E(IMPR)=3.427 E(VDW )=30.308 E(ELEC)=85.827 | | E(HARM)=0.000 E(CDIH)=0.784 E(NCS )=0.000 E(NOE )=2.507 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15456.690 E(kin)=676.644 temperature=49.434 | | Etotal =-16133.334 grad(E)=11.188 E(BOND)=715.945 E(ANGL)=382.680 | | E(DIHE)=2265.653 E(IMPR)=94.498 E(VDW )=1338.832 E(ELEC)=-20975.972 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=39.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15460.723 E(kin)=681.828 temperature=49.813 | | Etotal =-16142.551 grad(E)=11.175 E(BOND)=698.812 E(ANGL)=377.550 | | E(DIHE)=2263.299 E(IMPR)=90.848 E(VDW )=1344.983 E(ELEC)=-20965.401 | | E(HARM)=0.000 E(CDIH)=4.666 E(NCS )=0.000 E(NOE )=42.691 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.072 E(kin)=6.430 temperature=0.470 | | Etotal =6.614 grad(E)=0.082 E(BOND)=14.327 E(ANGL)=6.566 | | E(DIHE)=2.228 E(IMPR)=3.435 E(VDW )=4.179 E(ELEC)=13.948 | | E(HARM)=0.000 E(CDIH)=0.496 E(NCS )=0.000 E(NOE )=2.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15423.623 E(kin)=696.036 temperature=50.851 | | Etotal =-16119.659 grad(E)=11.317 E(BOND)=701.676 E(ANGL)=382.103 | | E(DIHE)=2264.557 E(IMPR)=90.728 E(VDW )=1359.494 E(ELEC)=-20965.917 | | E(HARM)=0.000 E(CDIH)=4.234 E(NCS )=0.000 E(NOE )=43.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=94.525 E(kin)=23.269 temperature=1.700 | | Etotal =74.996 grad(E)=0.409 E(BOND)=17.314 E(ANGL)=14.507 | | E(DIHE)=2.524 E(IMPR)=3.429 E(VDW )=27.631 E(ELEC)=74.655 | | E(HARM)=0.000 E(CDIH)=0.765 E(NCS )=0.000 E(NOE )=2.466 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 25.0000 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) EVALUATE: symbol $KBONDS set to 250.000 (real) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps EVALUATE: symbol $KANGLE set to 250.000 (real) X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 EVALUATE: symbol $KIMPRO set to 300.000 (real) X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 EVALUATE: symbol $KCHIRA set to 1000.00 (real) X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 EVALUATE: symbol $KOMEGA set to 100.000 (real) X-PLOR> X-PLOR> parameter PARRDR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 SELRPN: 779 atoms have been selected out of 4592 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 SELRPN: 4592 atoms have been selected out of 4592 PARRDR> !VAL: stereo CB PARRDR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 SELRPN: 11 atoms have been selected out of 4592 PARRDR> !THR: stereo CB PARRDR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 SELRPN: 9 atoms have been selected out of 4592 PARRDR> !LEU: stereo CG PARRDR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !ILE: chirality CB PARRDR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 SELRPN: 6 atoms have been selected out of 4592 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 96 atoms have been selected out of 4592 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 100 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 94 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 34 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 SELRPN: 101 atoms have been selected out of 4592 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4592 atoms have been selected out of 4592 X-PLOR> dynamics verlet DYNAmics> !was a time step of 0.004 DYNAmics> nstep=$mdsteps.cool timest=0.004{ps} DYNAmics> tbath=$bath tcoupling = true DYNAmics> iasvel=current DYNAmics> nprint=50 DYNAmics> end DYNAMC: number of degrees of freedom= 13776 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 velocity [A/ps] : -0.00276 0.00045 0.00187 ang. mom. [amu A/ps] : 16926.25125 13862.19060 -12411.59036 kin. ener. [Kcal/mol] : 0.00310 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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)=-15795.218 E(kin)=338.115 temperature=24.702 | | Etotal =-16133.334 grad(E)=11.188 E(BOND)=715.945 E(ANGL)=382.680 | | E(DIHE)=2265.653 E(IMPR)=94.498 E(VDW )=1338.832 E(ELEC)=-20975.972 | | E(HARM)=0.000 E(CDIH)=5.104 E(NCS )=0.000 E(NOE )=39.927 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 622690 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16157.090 E(kin)=354.120 temperature=25.871 | | Etotal =-16511.210 grad(E)=7.937 E(BOND)=629.042 E(ANGL)=296.518 | | E(DIHE)=2256.440 E(IMPR)=81.396 E(VDW )=1365.458 E(ELEC)=-21187.823 | | E(HARM)=0.000 E(CDIH)=3.611 E(NCS )=0.000 E(NOE )=44.148 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16024.025 E(kin)=386.413 temperature=28.231 | | Etotal =-16410.438 grad(E)=8.563 E(BOND)=628.615 E(ANGL)=314.606 | | E(DIHE)=2262.069 E(IMPR)=80.028 E(VDW )=1333.410 E(ELEC)=-21076.152 | | E(HARM)=0.000 E(CDIH)=4.105 E(NCS )=0.000 E(NOE )=42.881 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.088 E(kin)=24.510 temperature=1.791 | | Etotal =91.791 grad(E)=0.707 E(BOND)=16.852 E(ANGL)=16.452 | | E(DIHE)=3.367 E(IMPR)=3.960 E(VDW )=12.737 E(ELEC)=67.329 | | E(HARM)=0.000 E(CDIH)=0.644 E(NCS )=0.000 E(NOE )=1.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 623542 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16206.383 E(kin)=345.441 temperature=25.237 | | Etotal =-16551.824 grad(E)=7.426 E(BOND)=624.402 E(ANGL)=286.242 | | E(DIHE)=2260.211 E(IMPR)=76.765 E(VDW )=1453.661 E(ELEC)=-21301.116 | | E(HARM)=0.000 E(CDIH)=3.918 E(NCS )=0.000 E(NOE )=44.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16186.723 E(kin)=347.901 temperature=25.417 | | Etotal =-16534.624 grad(E)=7.709 E(BOND)=614.518 E(ANGL)=295.450 | | E(DIHE)=2260.318 E(IMPR)=74.836 E(VDW )=1425.270 E(ELEC)=-21251.408 | | E(HARM)=0.000 E(CDIH)=3.490 E(NCS )=0.000 E(NOE )=42.901 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.387 E(kin)=7.410 temperature=0.541 | | Etotal =13.726 grad(E)=0.299 E(BOND)=9.219 E(ANGL)=5.487 | | E(DIHE)=1.769 E(IMPR)=3.036 E(VDW )=23.418 E(ELEC)=34.331 | | E(HARM)=0.000 E(CDIH)=0.329 E(NCS )=0.000 E(NOE )=1.491 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16105.374 E(kin)=367.157 temperature=26.824 | | Etotal =-16472.531 grad(E)=8.136 E(BOND)=621.566 E(ANGL)=305.028 | | E(DIHE)=2261.194 E(IMPR)=77.432 E(VDW )=1379.340 E(ELEC)=-21163.780 | | E(HARM)=0.000 E(CDIH)=3.797 E(NCS )=0.000 E(NOE )=42.891 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.479 E(kin)=26.431 temperature=1.931 | | Etotal =90.347 grad(E)=0.691 E(BOND)=15.303 E(ANGL)=15.560 | | E(DIHE)=2.828 E(IMPR)=4.380 E(VDW )=49.648 E(ELEC)=102.638 | | E(HARM)=0.000 E(CDIH)=0.597 E(NCS )=0.000 E(NOE )=1.670 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624244 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16194.082 E(kin)=347.008 temperature=25.352 | | Etotal =-16541.090 grad(E)=7.547 E(BOND)=621.248 E(ANGL)=298.419 | | E(DIHE)=2257.917 E(IMPR)=69.767 E(VDW )=1444.660 E(ELEC)=-21278.795 | | E(HARM)=0.000 E(CDIH)=3.532 E(NCS )=0.000 E(NOE )=42.161 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16201.411 E(kin)=340.749 temperature=24.894 | | Etotal =-16542.161 grad(E)=7.639 E(BOND)=614.013 E(ANGL)=293.699 | | E(DIHE)=2260.715 E(IMPR)=72.963 E(VDW )=1455.119 E(ELEC)=-21284.932 | | E(HARM)=0.000 E(CDIH)=3.248 E(NCS )=0.000 E(NOE )=43.014 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.015 E(kin)=4.195 temperature=0.306 | | Etotal =5.945 grad(E)=0.135 E(BOND)=9.318 E(ANGL)=3.258 | | E(DIHE)=1.196 E(IMPR)=1.836 E(VDW )=8.704 E(ELEC)=15.149 | | E(HARM)=0.000 E(CDIH)=0.367 E(NCS )=0.000 E(NOE )=1.412 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-16137.386 E(kin)=358.355 temperature=26.181 | | Etotal =-16495.741 grad(E)=7.970 E(BOND)=619.049 E(ANGL)=301.252 | | E(DIHE)=2261.034 E(IMPR)=75.942 E(VDW )=1404.600 E(ELEC)=-21204.164 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=42.932 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=103.150 E(kin)=25.032 temperature=1.829 | | Etotal =80.814 grad(E)=0.616 E(BOND)=14.062 E(ANGL)=13.910 | | E(DIHE)=2.421 E(IMPR)=4.284 E(VDW )=54.264 E(ELEC)=101.791 | | E(HARM)=0.000 E(CDIH)=0.591 E(NCS )=0.000 E(NOE )=1.589 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 624735 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16174.450 E(kin)=330.507 temperature=24.146 | | Etotal =-16504.957 grad(E)=7.970 E(BOND)=624.517 E(ANGL)=302.203 | | E(DIHE)=2258.920 E(IMPR)=77.068 E(VDW )=1412.504 E(ELEC)=-21223.932 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=40.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16189.759 E(kin)=339.531 temperature=24.805 | | Etotal =-16529.289 grad(E)=7.699 E(BOND)=616.357 E(ANGL)=298.308 | | E(DIHE)=2259.381 E(IMPR)=73.182 E(VDW )=1415.453 E(ELEC)=-21235.421 | | E(HARM)=0.000 E(CDIH)=3.224 E(NCS )=0.000 E(NOE )=40.227 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.941 E(kin)=4.204 temperature=0.307 | | Etotal =9.032 grad(E)=0.092 E(BOND)=8.862 E(ANGL)=3.308 | | E(DIHE)=1.006 E(IMPR)=1.975 E(VDW )=10.945 E(ELEC)=17.005 | | E(HARM)=0.000 E(CDIH)=0.366 E(NCS )=0.000 E(NOE )=1.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16150.479 E(kin)=353.649 temperature=25.837 | | Etotal =-16504.128 grad(E)=7.902 E(BOND)=618.376 E(ANGL)=300.516 | | E(DIHE)=2260.621 E(IMPR)=75.252 E(VDW )=1407.313 E(ELEC)=-21211.978 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=42.256 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=92.212 E(kin)=23.255 temperature=1.699 | | Etotal =71.621 grad(E)=0.548 E(BOND)=13.011 E(ANGL)=12.226 | | E(DIHE)=2.272 E(IMPR)=4.021 E(VDW )=47.545 E(ELEC)=89.591 | | E(HARM)=0.000 E(CDIH)=0.569 E(NCS )=0.000 E(NOE )=1.975 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : -7.99978 -5.05174 -10.33367 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 DCNTRL: current coordinates in X, Y, Z DCNTRL: current velocities in VX, VY, VZ X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) EVALUATE: symbol $BATH set to 0.000000E+00 (real) X-PLOR> end loop cool X-PLOR> while ($bath >= 25) loop cool NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($kbonds = max(250,$kbonds / 1.1)) X-PLOR> evaluate ($kangle = min(250,$kangle * 1.1)) ! equi-ed after 17 steps X-PLOR> evaluate ($kimpro = min(300,$kimpro * 1.4)) ! 12 X-PLOR> evaluate ($kchira = min(1000,$kchira * 1.4))! 16 X-PLOR> evaluate ($komega = min(100,$komega * 1.4)) ! 9 X-PLOR> X-PLOR> parameter X-PLOR> bond (not resn tip3 and not name H*)(not resn tip3 and not name H*) $kbonds TOKEN X-PLOR> angle (not resn tip3 and not name H*)(not resn tip3 and not name H*)(not resn tip3 and not name H*) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> !VAL: stereo CB X-PLOR> improper (name HB and resn VAL)(name CA and resn VAL)(name CG1 and resn VAL)(name CG2 and resn VAL) $kchira TOKEN TOKEN X-PLOR> !THR: stereo CB X-PLOR> improper (name HB and resn THR)(name CA and resn THR)(name OG1 and resn THR)(name CG2 and resn THR) $kchira TOKEN TOKEN X-PLOR> !LEU: stereo CG X-PLOR> improper (name HG and resn LEU)(name CB and resn LEU)(name CD1 and resn LEU)(name CD2 and resn LEU) $kchira TOKEN TOKEN X-PLOR> !ILE: chirality CB X-PLOR> improper (name HB and resn ILE)(name CA and resn ILE)(name CG2 and resn ILE)(name CG1 and resn ILE) $kchira TOKEN TOKEN X-PLOR> !chirality CA X-PLOR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN X-PLOR> X-PLOR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN X-PLOR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> !was a time step of 0.004 X-PLOR> nstep=$mdsteps.cool timest=0.004{ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> end X-PLOR> X-PLOR> evaluate ($bath = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end POWELL: number of degrees of freedom= 13776 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-16504.957 grad(E)=7.970 E(BOND)=624.517 E(ANGL)=302.203 | | E(DIHE)=2258.920 E(IMPR)=77.068 E(VDW )=1412.504 E(ELEC)=-21223.932 | | E(HARM)=0.000 E(CDIH)=3.680 E(NCS )=0.000 E(NOE )=40.083 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-16512.776 grad(E)=7.670 E(BOND)=620.850 E(ANGL)=298.923 | | E(DIHE)=2258.867 E(IMPR)=76.375 E(VDW )=1412.401 E(ELEC)=-21223.931 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=40.078 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-16569.551 grad(E)=5.251 E(BOND)=593.102 E(ANGL)=275.808 | | E(DIHE)=2258.460 E(IMPR)=71.848 E(VDW )=1411.577 E(ELEC)=-21223.921 | | E(HARM)=0.000 E(CDIH)=3.535 E(NCS )=0.000 E(NOE )=40.040 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-16610.101 grad(E)=4.627 E(BOND)=566.859 E(ANGL)=263.310 | | E(DIHE)=2258.026 E(IMPR)=71.505 E(VDW )=1410.535 E(ELEC)=-21223.898 | | E(HARM)=0.000 E(CDIH)=3.574 E(NCS )=0.000 E(NOE )=39.987 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-16622.187 grad(E)=7.769 E(BOND)=545.927 E(ANGL)=258.233 | | E(DIHE)=2257.641 E(IMPR)=86.373 E(VDW )=1409.127 E(ELEC)=-21222.714 | | E(HARM)=0.000 E(CDIH)=3.394 E(NCS )=0.000 E(NOE )=39.831 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-16631.458 grad(E)=4.314 E(BOND)=552.100 E(ANGL)=259.594 | | E(DIHE)=2257.772 E(IMPR)=69.274 E(VDW )=1409.640 E(ELEC)=-21223.184 | | E(HARM)=0.000 E(CDIH)=3.455 E(NCS )=0.000 E(NOE )=39.890 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-16657.002 grad(E)=2.420 E(BOND)=538.743 E(ANGL)=253.089 | | E(DIHE)=2257.778 E(IMPR)=64.198 E(VDW )=1408.418 E(ELEC)=-21222.180 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=39.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-16661.203 grad(E)=2.877 E(BOND)=535.829 E(ANGL)=251.408 | | E(DIHE)=2257.822 E(IMPR)=64.783 E(VDW )=1407.791 E(ELEC)=-21221.580 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=39.590 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-16669.029 grad(E)=3.895 E(BOND)=531.569 E(ANGL)=248.313 | | E(DIHE)=2258.001 E(IMPR)=66.776 E(VDW )=1405.938 E(ELEC)=-21222.159 | | E(HARM)=0.000 E(CDIH)=3.082 E(NCS )=0.000 E(NOE )=39.450 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-16670.598 grad(E)=2.636 E(BOND)=532.312 E(ANGL)=248.901 | | E(DIHE)=2257.925 E(IMPR)=63.212 E(VDW )=1406.457 E(ELEC)=-21221.990 | | E(HARM)=0.000 E(CDIH)=3.097 E(NCS )=0.000 E(NOE )=39.488 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-16681.655 grad(E)=2.017 E(BOND)=528.884 E(ANGL)=246.140 | | E(DIHE)=2257.755 E(IMPR)=62.280 E(VDW )=1404.620 E(ELEC)=-21223.845 | | E(HARM)=0.000 E(CDIH)=3.119 E(NCS )=0.000 E(NOE )=39.392 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-16683.787 grad(E)=2.869 E(BOND)=528.122 E(ANGL)=245.142 | | E(DIHE)=2257.681 E(IMPR)=64.408 E(VDW )=1403.451 E(ELEC)=-21225.091 | | E(HARM)=0.000 E(CDIH)=3.165 E(NCS )=0.000 E(NOE )=39.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-16695.421 grad(E)=2.948 E(BOND)=527.398 E(ANGL)=243.047 | | E(DIHE)=2257.259 E(IMPR)=64.727 E(VDW )=1400.029 E(ELEC)=-21230.208 | | E(HARM)=0.000 E(CDIH)=3.063 E(NCS )=0.000 E(NOE )=39.265 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-16695.585 grad(E)=2.620 E(BOND)=527.184 E(ANGL)=243.073 | | E(DIHE)=2257.291 E(IMPR)=63.828 E(VDW )=1400.367 E(ELEC)=-21229.670 | | E(HARM)=0.000 E(CDIH)=3.072 E(NCS )=0.000 E(NOE )=39.270 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-16705.951 grad(E)=2.186 E(BOND)=526.936 E(ANGL)=241.702 | | E(DIHE)=2257.352 E(IMPR)=63.030 E(VDW )=1397.625 E(ELEC)=-21234.750 | | E(HARM)=0.000 E(CDIH)=2.912 E(NCS )=0.000 E(NOE )=39.242 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-16705.981 grad(E)=2.305 E(BOND)=527.047 E(ANGL)=241.708 | | E(DIHE)=2257.360 E(IMPR)=63.312 E(VDW )=1397.480 E(ELEC)=-21235.037 | | E(HARM)=0.000 E(CDIH)=2.908 E(NCS )=0.000 E(NOE )=39.241 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-16717.550 grad(E)=1.705 E(BOND)=527.367 E(ANGL)=239.656 | | E(DIHE)=2257.331 E(IMPR)=61.400 E(VDW )=1395.237 E(ELEC)=-21240.668 | | E(HARM)=0.000 E(CDIH)=2.873 E(NCS )=0.000 E(NOE )=39.254 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-16720.295 grad(E)=2.442 E(BOND)=529.668 E(ANGL)=239.341 | | E(DIHE)=2257.435 E(IMPR)=62.442 E(VDW )=1393.700 E(ELEC)=-21245.027 | | E(HARM)=0.000 E(CDIH)=2.867 E(NCS )=0.000 E(NOE )=39.280 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-16734.178 grad(E)=2.662 E(BOND)=531.688 E(ANGL)=237.963 | | E(DIHE)=2256.839 E(IMPR)=62.926 E(VDW )=1390.578 E(ELEC)=-21256.597 | | E(HARM)=0.000 E(CDIH)=2.987 E(NCS )=0.000 E(NOE )=39.438 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-16734.191 grad(E)=2.584 E(BOND)=531.511 E(ANGL)=237.909 | | E(DIHE)=2256.851 E(IMPR)=62.737 E(VDW )=1390.653 E(ELEC)=-21256.262 | | E(HARM)=0.000 E(CDIH)=2.979 E(NCS )=0.000 E(NOE )=39.432 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-16740.770 grad(E)=4.004 E(BOND)=535.331 E(ANGL)=238.242 | | E(DIHE)=2256.416 E(IMPR)=67.377 E(VDW )=1388.133 E(ELEC)=-21268.696 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=39.592 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-16743.296 grad(E)=2.467 E(BOND)=532.981 E(ANGL)=237.641 | | E(DIHE)=2256.546 E(IMPR)=62.681 E(VDW )=1388.868 E(ELEC)=-21264.421 | | E(HARM)=0.000 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=39.531 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- NBONDS: found 625054 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-16751.979 grad(E)=1.733 E(BOND)=534.780 E(ANGL)=237.051 | | E(DIHE)=2256.551 E(IMPR)=61.731 E(VDW )=1387.233 E(ELEC)=-21271.533 | | E(HARM)=0.000 E(CDIH)=2.631 E(NCS )=0.000 E(NOE )=39.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-16751.997 grad(E)=1.813 E(BOND)=534.989 E(ANGL)=237.087 | | E(DIHE)=2256.556 E(IMPR)=61.877 E(VDW )=1387.166 E(ELEC)=-21271.875 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=39.579 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-16756.768 grad(E)=1.822 E(BOND)=535.237 E(ANGL)=236.520 | | E(DIHE)=2256.784 E(IMPR)=61.162 E(VDW )=1386.071 E(ELEC)=-21274.660 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=39.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-16756.769 grad(E)=1.851 E(BOND)=535.255 E(ANGL)=236.519 | | E(DIHE)=2256.788 E(IMPR)=61.199 E(VDW )=1386.055 E(ELEC)=-21274.703 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=39.557 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-16762.859 grad(E)=1.463 E(BOND)=534.538 E(ANGL)=235.827 | | E(DIHE)=2256.476 E(IMPR)=60.302 E(VDW )=1384.765 E(ELEC)=-21276.897 | | E(HARM)=0.000 E(CDIH)=2.586 E(NCS )=0.000 E(NOE )=39.543 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-16763.364 grad(E)=1.895 E(BOND)=534.723 E(ANGL)=235.862 | | E(DIHE)=2256.372 E(IMPR)=60.939 E(VDW )=1384.325 E(ELEC)=-21277.731 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=39.541 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-16770.532 grad(E)=2.073 E(BOND)=532.910 E(ANGL)=235.325 | | E(DIHE)=2255.819 E(IMPR)=61.001 E(VDW )=1382.811 E(ELEC)=-21280.558 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=39.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-16770.587 grad(E)=2.263 E(BOND)=532.880 E(ANGL)=235.377 | | E(DIHE)=2255.772 E(IMPR)=61.358 E(VDW )=1382.689 E(ELEC)=-21280.826 | | E(HARM)=0.000 E(CDIH)=2.589 E(NCS )=0.000 E(NOE )=39.575 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-16775.212 grad(E)=2.456 E(BOND)=532.154 E(ANGL)=235.423 | | E(DIHE)=2255.600 E(IMPR)=61.954 E(VDW )=1381.640 E(ELEC)=-21284.163 | | E(HARM)=0.000 E(CDIH)=2.500 E(NCS )=0.000 E(NOE )=39.680 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-16775.899 grad(E)=1.704 E(BOND)=531.968 E(ANGL)=235.192 | | E(DIHE)=2255.637 E(IMPR)=60.551 E(VDW )=1381.867 E(ELEC)=-21283.283 | | E(HARM)=0.000 E(CDIH)=2.520 E(NCS )=0.000 E(NOE )=39.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-16780.208 grad(E)=1.054 E(BOND)=530.958 E(ANGL)=234.278 | | E(DIHE)=2255.632 E(IMPR)=60.038 E(VDW )=1381.630 E(ELEC)=-21284.844 | | E(HARM)=0.000 E(CDIH)=2.429 E(NCS )=0.000 E(NOE )=39.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0001 ----------------------- | Etotal =-16781.198 grad(E)=1.327 E(BOND)=530.953 E(ANGL)=233.994 | | E(DIHE)=2255.652 E(IMPR)=60.655 E(VDW )=1381.515 E(ELEC)=-21286.030 | | E(HARM)=0.000 E(CDIH)=2.369 E(NCS )=0.000 E(NOE )=39.695 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-16785.346 grad(E)=1.145 E(BOND)=530.051 E(ANGL)=232.652 | | E(DIHE)=2255.762 E(IMPR)=60.365 E(VDW )=1381.494 E(ELEC)=-21287.728 | | E(HARM)=0.000 E(CDIH)=2.386 E(NCS )=0.000 E(NOE )=39.672 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0001 ----------------------- | Etotal =-16785.730 grad(E)=1.521 E(BOND)=530.038 E(ANGL)=232.337 | | E(DIHE)=2255.822 E(IMPR)=60.903 E(VDW )=1381.521 E(ELEC)=-21288.421 | | E(HARM)=0.000 E(CDIH)=2.403 E(NCS )=0.000 E(NOE )=39.666 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0003 ----------------------- | Etotal =-16789.729 grad(E)=2.044 E(BOND)=529.871 E(ANGL)=231.500 | | E(DIHE)=2255.920 E(IMPR)=61.470 E(VDW )=1381.977 E(ELEC)=-21292.534 | | E(HARM)=0.000 E(CDIH)=2.480 E(NCS )=0.000 E(NOE )=39.587 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-16789.785 grad(E)=1.821 E(BOND)=529.801 E(ANGL)=231.525 | | E(DIHE)=2255.907 E(IMPR)=61.102 E(VDW )=1381.917 E(ELEC)=-21292.102 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=39.594 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-16794.463 grad(E)=1.249 E(BOND)=530.542 E(ANGL)=231.713 | | E(DIHE)=2255.755 E(IMPR)=59.980 E(VDW )=1382.727 E(ELEC)=-21297.218 | | E(HARM)=0.000 E(CDIH)=2.516 E(NCS )=0.000 E(NOE )=39.523 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-16794.576 grad(E)=1.437 E(BOND)=530.847 E(ANGL)=231.871 | | E(DIHE)=2255.732 E(IMPR)=60.179 E(VDW )=1382.897 E(ELEC)=-21298.144 | | E(HARM)=0.000 E(CDIH)=2.529 E(NCS )=0.000 E(NOE )=39.513 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 41 ------ stepsize= 0.0002 ----------------------- | Etotal =-16798.510 grad(E)=1.200 E(BOND)=531.463 E(ANGL)=231.808 | | E(DIHE)=2255.607 E(IMPR)=59.680 E(VDW )=1383.871 E(ELEC)=-21302.974 | | E(HARM)=0.000 E(CDIH)=2.541 E(NCS )=0.000 E(NOE )=39.494 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= 0.0001 ----------------------- | Etotal =-16798.950 grad(E)=1.626 E(BOND)=532.103 E(ANGL)=232.001 | | E(DIHE)=2255.558 E(IMPR)=60.187 E(VDW )=1384.367 E(ELEC)=-21305.210 | | E(HARM)=0.000 E(CDIH)=2.555 E(NCS )=0.000 E(NOE )=39.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-16802.666 grad(E)=1.551 E(BOND)=533.983 E(ANGL)=232.122 | | E(DIHE)=2255.297 E(IMPR)=60.080 E(VDW )=1386.018 E(ELEC)=-21312.209 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=39.495 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-16802.752 grad(E)=1.331 E(BOND)=533.611 E(ANGL)=232.027 | | E(DIHE)=2255.328 E(IMPR)=59.751 E(VDW )=1385.786 E(ELEC)=-21311.295 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=39.493 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-16806.337 grad(E)=0.988 E(BOND)=533.832 E(ANGL)=231.319 | | E(DIHE)=2255.280 E(IMPR)=59.528 E(VDW )=1386.647 E(ELEC)=-21314.965 | | E(HARM)=0.000 E(CDIH)=2.534 E(NCS )=0.000 E(NOE )=39.489 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-16807.041 grad(E)=1.392 E(BOND)=534.554 E(ANGL)=231.188 | | E(DIHE)=2255.265 E(IMPR)=60.079 E(VDW )=1387.296 E(ELEC)=-21317.456 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=39.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 47 ------ stepsize= 0.0003 ----------------------- | Etotal =-16808.490 grad(E)=2.555 E(BOND)=536.056 E(ANGL)=231.021 | | E(DIHE)=2255.098 E(IMPR)=62.073 E(VDW )=1389.113 E(ELEC)=-21323.868 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=39.456 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-16809.621 grad(E)=1.434 E(BOND)=535.163 E(ANGL)=230.916 | | E(DIHE)=2255.151 E(IMPR)=60.102 E(VDW )=1388.351 E(ELEC)=-21321.321 | | E(HARM)=0.000 E(CDIH)=2.549 E(NCS )=0.000 E(NOE )=39.468 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-16812.477 grad(E)=1.101 E(BOND)=535.573 E(ANGL)=230.960 | | E(DIHE)=2255.007 E(IMPR)=59.749 E(VDW )=1389.586 E(ELEC)=-21325.355 | | E(HARM)=0.000 E(CDIH)=2.542 E(NCS )=0.000 E(NOE )=39.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0000 ----------------------- | Etotal =-16812.510 grad(E)=1.221 E(BOND)=535.696 E(ANGL)=231.012 | | E(DIHE)=2254.993 E(IMPR)=59.879 E(VDW )=1389.742 E(ELEC)=-21325.836 | | E(HARM)=0.000 E(CDIH)=2.543 E(NCS )=0.000 E(NOE )=39.462 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-16815.277 grad(E)=0.999 E(BOND)=535.157 E(ANGL)=231.160 | | E(DIHE)=2254.847 E(IMPR)=59.464 E(VDW )=1390.893 E(ELEC)=-21328.808 | | E(HARM)=0.000 E(CDIH)=2.515 E(NCS )=0.000 E(NOE )=39.496 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 52 ------ stepsize= 0.0001 ----------------------- | Etotal =-16815.596 grad(E)=1.354 E(BOND)=535.148 E(ANGL)=231.399 | | E(DIHE)=2254.790 E(IMPR)=59.793 E(VDW )=1391.469 E(ELEC)=-21330.214 | | E(HARM)=0.000 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=39.514 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-16817.860 grad(E)=1.737 E(BOND)=533.833 E(ANGL)=231.502 | | E(DIHE)=2254.723 E(IMPR)=60.181 E(VDW )=1393.308 E(ELEC)=-21333.555 | | E(HARM)=0.000 E(CDIH)=2.496 E(NCS )=0.000 E(NOE )=39.650 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= -0.0001 ----------------------- | Etotal =-16818.033 grad(E)=1.341 E(BOND)=533.994 E(ANGL)=231.384 | | E(DIHE)=2254.734 E(IMPR)=59.690 E(VDW )=1392.905 E(ELEC)=-21332.854 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=39.620 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-16820.813 grad(E)=0.897 E(BOND)=532.679 E(ANGL)=230.820 | | E(DIHE)=2254.809 E(IMPR)=59.076 E(VDW )=1394.348 E(ELEC)=-21334.764 | | E(HARM)=0.000 E(CDIH)=2.472 E(NCS )=0.000 E(NOE )=39.748 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-16820.890 grad(E)=1.041 E(BOND)=532.554 E(ANGL)=230.791 | | E(DIHE)=2254.830 E(IMPR)=59.184 E(VDW )=1394.644 E(ELEC)=-21335.137 | | E(HARM)=0.000 E(CDIH)=2.471 E(NCS )=0.000 E(NOE )=39.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-16822.913 grad(E)=0.906 E(BOND)=531.774 E(ANGL)=230.152 | | E(DIHE)=2254.821 E(IMPR)=59.083 E(VDW )=1395.705 E(ELEC)=-21336.741 | | E(HARM)=0.000 E(CDIH)=2.447 E(NCS )=0.000 E(NOE )=39.847 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-16822.978 grad(E)=1.077 E(BOND)=531.704 E(ANGL)=230.076 | | E(DIHE)=2254.823 E(IMPR)=59.254 E(VDW )=1395.940 E(ELEC)=-21337.084 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=39.863 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 59 ------ stepsize= 0.0003 ----------------------- | Etotal =-16824.665 grad(E)=1.141 E(BOND)=531.711 E(ANGL)=229.900 | | E(DIHE)=2254.845 E(IMPR)=59.153 E(VDW )=1397.351 E(ELEC)=-21339.986 | | E(HARM)=0.000 E(CDIH)=2.445 E(NCS )=0.000 E(NOE )=39.917 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0000 ----------------------- | Etotal =-16824.729 grad(E)=0.941 E(BOND)=531.637 E(ANGL)=229.880 | | E(DIHE)=2254.838 E(IMPR)=58.968 E(VDW )=1397.117 E(ELEC)=-21339.519 | | E(HARM)=0.000 E(CDIH)=2.443 E(NCS )=0.000 E(NOE )=39.908 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-16826.601 grad(E)=0.714 E(BOND)=531.748 E(ANGL)=229.806 | | E(DIHE)=2254.901 E(IMPR)=58.850 E(VDW )=1398.020 E(ELEC)=-21342.311 | | E(HARM)=0.000 E(CDIH)=2.455 E(NCS )=0.000 E(NOE )=39.929 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0001 ----------------------- | Etotal =-16826.960 grad(E)=1.013 E(BOND)=532.112 E(ANGL)=229.939 | | E(DIHE)=2254.958 E(IMPR)=59.139 E(VDW )=1398.651 E(ELEC)=-21344.178 | | E(HARM)=0.000 E(CDIH)=2.473 E(NCS )=0.000 E(NOE )=39.947 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-16828.803 grad(E)=1.410 E(BOND)=532.812 E(ANGL)=229.771 | | E(DIHE)=2255.129 E(IMPR)=59.360 E(VDW )=1400.200 E(ELEC)=-21348.640 | | E(HARM)=0.000 E(CDIH)=2.548 E(NCS )=0.000 E(NOE )=40.016 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-16828.860 grad(E)=1.192 E(BOND)=532.646 E(ANGL)=229.749 | | E(DIHE)=2255.100 E(IMPR)=59.123 E(VDW )=1399.962 E(ELEC)=-21347.981 | | E(HARM)=0.000 E(CDIH)=2.535 E(NCS )=0.000 E(NOE )=40.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-16830.593 grad(E)=1.050 E(BOND)=533.201 E(ANGL)=229.382 | | E(DIHE)=2255.169 E(IMPR)=59.070 E(VDW )=1401.348 E(ELEC)=-21351.392 | | E(HARM)=0.000 E(CDIH)=2.564 E(NCS )=0.000 E(NOE )=40.065 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-16830.607 grad(E)=0.960 E(BOND)=533.124 E(ANGL)=229.390 | | E(DIHE)=2255.162 E(IMPR)=58.981 E(VDW )=1401.231 E(ELEC)=-21351.115 | | E(HARM)=0.000 E(CDIH)=2.560 E(NCS )=0.000 E(NOE )=40.060 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-16832.186 grad(E)=0.640 E(BOND)=533.144 E(ANGL)=229.158 | | E(DIHE)=2255.078 E(IMPR)=58.741 E(VDW )=1402.141 E(ELEC)=-21353.075 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=40.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 68 ------ stepsize= 0.0001 ----------------------- | Etotal =-16832.487 grad(E)=0.851 E(BOND)=533.377 E(ANGL)=229.142 | | E(DIHE)=2255.031 E(IMPR)=58.934 E(VDW )=1402.770 E(ELEC)=-21354.378 | | E(HARM)=0.000 E(CDIH)=2.528 E(NCS )=0.000 E(NOE )=40.108 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 69 ------ stepsize= 0.0003 ----------------------- | Etotal =-16834.102 grad(E)=1.009 E(BOND)=533.628 E(ANGL)=229.207 | | E(DIHE)=2255.045 E(IMPR)=58.849 E(VDW )=1404.171 E(ELEC)=-21357.618 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=40.130 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-16834.116 grad(E)=1.107 E(BOND)=533.691 E(ANGL)=229.240 | | E(DIHE)=2255.047 E(IMPR)=58.917 E(VDW )=1404.316 E(ELEC)=-21357.942 | | E(HARM)=0.000 E(CDIH)=2.483 E(NCS )=0.000 E(NOE )=40.132 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 71 ------ stepsize= 0.0002 ----------------------- | Etotal =-16835.339 grad(E)=1.173 E(BOND)=534.432 E(ANGL)=229.555 | | E(DIHE)=2255.153 E(IMPR)=58.845 E(VDW )=1405.900 E(ELEC)=-21361.878 | | E(HARM)=0.000 E(CDIH)=2.486 E(NCS )=0.000 E(NOE )=40.168 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0000 ----------------------- | Etotal =-16835.420 grad(E)=0.914 E(BOND)=534.232 E(ANGL)=229.452 | | E(DIHE)=2255.130 E(IMPR)=58.639 E(VDW )=1405.577 E(ELEC)=-21361.094 | | E(HARM)=0.000 E(CDIH)=2.484 E(NCS )=0.000 E(NOE )=40.160 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0002 ----------------------- | Etotal =-16836.759 grad(E)=0.646 E(BOND)=534.348 E(ANGL)=229.273 | | E(DIHE)=2255.207 E(IMPR)=58.480 E(VDW )=1406.406 E(ELEC)=-21363.133 | | E(HARM)=0.000 E(CDIH)=2.489 E(NCS )=0.000 E(NOE )=40.170 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0002 ----------------------- | Etotal =-16837.211 grad(E)=0.914 E(BOND)=534.758 E(ANGL)=229.268 | | E(DIHE)=2255.292 E(IMPR)=58.696 E(VDW )=1407.271 E(ELEC)=-21365.185 | | E(HARM)=0.000 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=40.182 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-16838.227 grad(E)=1.294 E(BOND)=534.321 E(ANGL)=228.756 | | E(DIHE)=2255.350 E(IMPR)=59.114 E(VDW )=1409.164 E(ELEC)=-21367.723 | | E(HARM)=0.000 E(CDIH)=2.591 E(NCS )=0.000 E(NOE )=40.199 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-16838.457 grad(E)=0.864 E(BOND)=534.361 E(ANGL)=228.846 | | E(DIHE)=2255.330 E(IMPR)=58.632 E(VDW )=1408.583 E(ELEC)=-21366.964 | | E(HARM)=0.000 E(CDIH)=2.563 E(NCS )=0.000 E(NOE )=40.193 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 77 ------ stepsize= 0.0002 ----------------------- | Etotal =-16839.953 grad(E)=0.593 E(BOND)=533.160 E(ANGL)=228.333 | | E(DIHE)=2255.194 E(IMPR)=58.673 E(VDW )=1409.835 E(ELEC)=-21367.945 | | E(HARM)=0.000 E(CDIH)=2.600 E(NCS )=0.000 E(NOE )=40.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0001 ----------------------- | Etotal =-16840.139 grad(E)=0.779 E(BOND)=532.745 E(ANGL)=228.203 | | E(DIHE)=2255.132 E(IMPR)=58.906 E(VDW )=1410.479 E(ELEC)=-21368.432 | | E(HARM)=0.000 E(CDIH)=2.625 E(NCS )=0.000 E(NOE )=40.202 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-16841.457 grad(E)=0.888 E(BOND)=532.047 E(ANGL)=228.257 | | E(DIHE)=2255.150 E(IMPR)=59.115 E(VDW )=1411.947 E(ELEC)=-21370.829 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=40.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-16841.458 grad(E)=0.864 E(BOND)=532.056 E(ANGL)=228.250 | | E(DIHE)=2255.149 E(IMPR)=59.090 E(VDW )=1411.907 E(ELEC)=-21370.765 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=40.223 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0003 ----------------------- | Etotal =-16842.265 grad(E)=1.183 E(BOND)=532.157 E(ANGL)=228.457 | | E(DIHE)=2255.334 E(IMPR)=59.498 E(VDW )=1413.289 E(ELEC)=-21373.798 | | E(HARM)=0.000 E(CDIH)=2.582 E(NCS )=0.000 E(NOE )=40.215 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= -0.0001 ----------------------- | Etotal =-16842.408 grad(E)=0.816 E(BOND)=532.064 E(ANGL)=228.349 | | E(DIHE)=2255.280 E(IMPR)=59.144 E(VDW )=1412.895 E(ELEC)=-21372.950 | | E(HARM)=0.000 E(CDIH)=2.594 E(NCS )=0.000 E(NOE )=40.216 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-16843.499 grad(E)=0.576 E(BOND)=532.172 E(ANGL)=228.272 | | E(DIHE)=2255.479 E(IMPR)=58.948 E(VDW )=1413.784 E(ELEC)=-21374.881 | | E(HARM)=0.000 E(CDIH)=2.547 E(NCS )=0.000 E(NOE )=40.181 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= 0.0001 ----------------------- | Etotal =-16843.603 grad(E)=0.741 E(BOND)=532.305 E(ANGL)=228.297 | | E(DIHE)=2255.567 E(IMPR)=59.055 E(VDW )=1414.164 E(ELEC)=-21375.688 | | E(HARM)=0.000 E(CDIH)=2.530 E(NCS )=0.000 E(NOE )=40.167 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 85 ------ stepsize= 0.0003 ----------------------- | Etotal =-16844.895 grad(E)=0.618 E(BOND)=532.126 E(ANGL)=228.069 | | E(DIHE)=2255.517 E(IMPR)=58.776 E(VDW )=1415.279 E(ELEC)=-21377.289 | | E(HARM)=0.000 E(CDIH)=2.506 E(NCS )=0.000 E(NOE )=40.121 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0001 ----------------------- | Etotal =-16845.034 grad(E)=0.832 E(BOND)=532.192 E(ANGL)=228.066 | | E(DIHE)=2255.501 E(IMPR)=58.821 E(VDW )=1415.798 E(ELEC)=-21378.011 | | E(HARM)=0.000 E(CDIH)=2.499 E(NCS )=0.000 E(NOE )=40.101 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0003 ----------------------- | Etotal =-16845.648 grad(E)=1.489 E(BOND)=532.537 E(ANGL)=227.874 | | E(DIHE)=2255.366 E(IMPR)=59.489 E(VDW )=1417.598 E(ELEC)=-21381.079 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=40.073 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= -0.0001 ----------------------- | Etotal =-16845.945 grad(E)=0.897 E(BOND)=532.336 E(ANGL)=227.884 | | E(DIHE)=2255.413 E(IMPR)=58.881 E(VDW )=1416.934 E(ELEC)=-21379.966 | | E(HARM)=0.000 E(CDIH)=2.493 E(NCS )=0.000 E(NOE )=40.082 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-16847.093 grad(E)=0.589 E(BOND)=532.804 E(ANGL)=227.735 | | E(DIHE)=2255.425 E(IMPR)=58.719 E(VDW )=1418.169 E(ELEC)=-21382.559 | | E(HARM)=0.000 E(CDIH)=2.524 E(NCS )=0.000 E(NOE )=40.090 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-16847.176 grad(E)=0.726 E(BOND)=533.067 E(ANGL)=227.741 | | E(DIHE)=2255.432 E(IMPR)=58.806 E(VDW )=1418.611 E(ELEC)=-21383.465 | | E(HARM)=0.000 E(CDIH)=2.539 E(NCS )=0.000 E(NOE )=40.093 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-16848.109 grad(E)=0.708 E(BOND)=533.645 E(ANGL)=227.725 | | E(DIHE)=2255.552 E(IMPR)=58.700 E(VDW )=1419.770 E(ELEC)=-21386.143 | | E(HARM)=0.000 E(CDIH)=2.556 E(NCS )=0.000 E(NOE )=40.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-16848.129 grad(E)=0.819 E(BOND)=533.771 E(ANGL)=227.740 | | E(DIHE)=2255.573 E(IMPR)=58.768 E(VDW )=1419.969 E(ELEC)=-21386.595 | | E(HARM)=0.000 E(CDIH)=2.559 E(NCS )=0.000 E(NOE )=40.087 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0002 ----------------------- | Etotal =-16849.144 grad(E)=0.682 E(BOND)=534.400 E(ANGL)=227.899 | | E(DIHE)=2255.624 E(IMPR)=58.681 E(VDW )=1421.326 E(ELEC)=-21389.747 | | E(HARM)=0.000 E(CDIH)=2.588 E(NCS )=0.000 E(NOE )=40.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-16849.148 grad(E)=0.728 E(BOND)=534.461 E(ANGL)=227.920 | | E(DIHE)=2255.628 E(IMPR)=58.710 E(VDW )=1421.422 E(ELEC)=-21389.968 | | E(HARM)=0.000 E(CDIH)=2.590 E(NCS )=0.000 E(NOE )=40.088 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-16850.063 grad(E)=0.707 E(BOND)=534.560 E(ANGL)=227.926 | | E(DIHE)=2255.646 E(IMPR)=58.675 E(VDW )=1422.543 E(ELEC)=-21392.140 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=40.120 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-16850.081 grad(E)=0.812 E(BOND)=534.603 E(ANGL)=227.945 | | E(DIHE)=2255.650 E(IMPR)=58.747 E(VDW )=1422.727 E(ELEC)=-21392.490 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=40.125 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-16851.073 grad(E)=0.721 E(BOND)=534.616 E(ANGL)=227.947 | | E(DIHE)=2255.764 E(IMPR)=58.479 E(VDW )=1424.077 E(ELEC)=-21394.775 | | E(HARM)=0.000 E(CDIH)=2.621 E(NCS )=0.000 E(NOE )=40.198 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-16851.077 grad(E)=0.768 E(BOND)=534.630 E(ANGL)=227.956 | | E(DIHE)=2255.772 E(IMPR)=58.498 E(VDW )=1424.169 E(ELEC)=-21394.928 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=40.203 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-16852.184 grad(E)=0.548 E(BOND)=534.600 E(ANGL)=227.953 | | E(DIHE)=2255.829 E(IMPR)=58.420 E(VDW )=1425.541 E(ELEC)=-21397.417 | | E(HARM)=0.000 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=40.277 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 100 ------ stepsize= 0.0001 ----------------------- | Etotal =-16852.261 grad(E)=0.685 E(BOND)=534.670 E(ANGL)=228.006 | | E(DIHE)=2255.853 E(IMPR)=58.540 E(VDW )=1426.019 E(ELEC)=-21398.266 | | E(HARM)=0.000 E(CDIH)=2.612 E(NCS )=0.000 E(NOE )=40.303 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0003 ----------------------- | Etotal =-16853.376 grad(E)=0.571 E(BOND)=534.465 E(ANGL)=228.256 | | E(DIHE)=2255.892 E(IMPR)=58.484 E(VDW )=1427.582 E(ELEC)=-21400.975 | | E(HARM)=0.000 E(CDIH)=2.597 E(NCS )=0.000 E(NOE )=40.325 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-16853.411 grad(E)=0.676 E(BOND)=534.487 E(ANGL)=228.354 | | E(DIHE)=2255.903 E(IMPR)=58.549 E(VDW )=1427.920 E(ELEC)=-21401.550 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=40.330 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0004 ----------------------- | Etotal =-16853.846 grad(E)=1.276 E(BOND)=534.036 E(ANGL)=228.228 | | E(DIHE)=2255.814 E(IMPR)=59.270 E(VDW )=1429.907 E(ELEC)=-21404.046 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=40.342 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 104 ------ stepsize= -0.0001 ----------------------- | Etotal =-16854.102 grad(E)=0.754 E(BOND)=534.129 E(ANGL)=228.222 | | E(DIHE)=2255.846 E(IMPR)=58.725 E(VDW )=1429.149 E(ELEC)=-21403.104 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=40.336 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-16854.878 grad(E)=0.583 E(BOND)=533.720 E(ANGL)=227.880 | | E(DIHE)=2255.762 E(IMPR)=58.755 E(VDW )=1430.411 E(ELEC)=-21404.366 | | E(HARM)=0.000 E(CDIH)=2.608 E(NCS )=0.000 E(NOE )=40.351 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-16854.890 grad(E)=0.657 E(BOND)=533.686 E(ANGL)=227.849 | | E(DIHE)=2255.751 E(IMPR)=58.813 E(VDW )=1430.590 E(ELEC)=-21404.543 | | E(HARM)=0.000 E(CDIH)=2.611 E(NCS )=0.000 E(NOE )=40.353 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-16855.594 grad(E)=0.613 E(BOND)=533.370 E(ANGL)=227.644 | | E(DIHE)=2255.753 E(IMPR)=58.737 E(VDW )=1431.705 E(ELEC)=-21405.841 | | E(HARM)=0.000 E(CDIH)=2.634 E(NCS )=0.000 E(NOE )=40.405 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 108 ------ stepsize= 0.0000 ----------------------- | Etotal =-16855.619 grad(E)=0.735 E(BOND)=533.324 E(ANGL)=227.617 | | E(DIHE)=2255.754 E(IMPR)=58.803 E(VDW )=1431.956 E(ELEC)=-21406.130 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=40.417 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-16856.471 grad(E)=0.541 E(BOND)=533.328 E(ANGL)=227.640 | | E(DIHE)=2255.737 E(IMPR)=58.638 E(VDW )=1433.330 E(ELEC)=-21408.304 | | E(HARM)=0.000 E(CDIH)=2.670 E(NCS )=0.000 E(NOE )=40.490 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-16856.497 grad(E)=0.633 E(BOND)=533.369 E(ANGL)=227.671 | | E(DIHE)=2255.734 E(IMPR)=58.680 E(VDW )=1433.615 E(ELEC)=-21408.749 | | E(HARM)=0.000 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=40.506 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-16857.272 grad(E)=0.615 E(BOND)=533.819 E(ANGL)=227.710 | | E(DIHE)=2255.724 E(IMPR)=58.635 E(VDW )=1434.801 E(ELEC)=-21411.157 | | E(HARM)=0.000 E(CDIH)=2.645 E(NCS )=0.000 E(NOE )=40.550 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 112 ------ stepsize= 0.0001 ----------------------- | Etotal =-16857.302 grad(E)=0.747 E(BOND)=533.967 E(ANGL)=227.746 | | E(DIHE)=2255.723 E(IMPR)=58.705 E(VDW )=1435.089 E(ELEC)=-21411.734 | | E(HARM)=0.000 E(CDIH)=2.640 E(NCS )=0.000 E(NOE )=40.562 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-16857.963 grad(E)=0.775 E(BOND)=534.789 E(ANGL)=227.629 | | E(DIHE)=2255.807 E(IMPR)=58.659 E(VDW )=1436.539 E(ELEC)=-21414.560 | | E(HARM)=0.000 E(CDIH)=2.575 E(NCS )=0.000 E(NOE )=40.599 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 114 ------ stepsize= 0.0000 ----------------------- | Etotal =-16857.985 grad(E)=0.646 E(BOND)=534.639 E(ANGL)=227.631 | | E(DIHE)=2255.794 E(IMPR)=58.588 E(VDW )=1436.316 E(ELEC)=-21414.130 | | E(HARM)=0.000 E(CDIH)=2.584 E(NCS )=0.000 E(NOE )=40.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-16858.735 grad(E)=0.443 E(BOND)=534.861 E(ANGL)=227.272 | | E(DIHE)=2255.791 E(IMPR)=58.604 E(VDW )=1437.216 E(ELEC)=-21415.646 | | E(HARM)=0.000 E(CDIH)=2.554 E(NCS )=0.000 E(NOE )=40.612 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0002 ----------------------- | Etotal =-16858.976 grad(E)=0.598 E(BOND)=535.233 E(ANGL)=227.035 | | E(DIHE)=2255.794 E(IMPR)=58.803 E(VDW )=1438.104 E(ELEC)=-21417.114 | | E(HARM)=0.000 E(CDIH)=2.538 E(NCS )=0.000 E(NOE )=40.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 117 ------ stepsize= 0.0003 ----------------------- | Etotal =-16859.881 grad(E)=0.579 E(BOND)=535.243 E(ANGL)=226.729 | | E(DIHE)=2255.908 E(IMPR)=58.706 E(VDW )=1439.685 E(ELEC)=-21419.392 | | E(HARM)=0.000 E(CDIH)=2.601 E(NCS )=0.000 E(NOE )=40.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0000 ----------------------- | Etotal =-16859.884 grad(E)=0.613 E(BOND)=535.259 E(ANGL)=226.721 | | E(DIHE)=2255.916 E(IMPR)=58.723 E(VDW )=1439.782 E(ELEC)=-21419.529 | | E(HARM)=0.000 E(CDIH)=2.605 E(NCS )=0.000 E(NOE )=40.639 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-16860.567 grad(E)=0.925 E(BOND)=535.611 E(ANGL)=226.978 | | E(DIHE)=2255.920 E(IMPR)=58.705 E(VDW )=1441.524 E(ELEC)=-21422.544 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=40.597 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-16860.612 grad(E)=0.731 E(BOND)=535.501 E(ANGL)=226.900 | | E(DIHE)=2255.918 E(IMPR)=58.604 E(VDW )=1441.174 E(ELEC)=-21421.946 | | E(HARM)=0.000 E(CDIH)=2.633 E(NCS )=0.000 E(NOE )=40.605 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-16861.319 grad(E)=0.664 E(BOND)=535.911 E(ANGL)=227.143 | | E(DIHE)=2255.945 E(IMPR)=58.415 E(VDW )=1442.553 E(ELEC)=-21424.493 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=40.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-16861.320 grad(E)=0.646 E(BOND)=535.896 E(ANGL)=227.133 | | E(DIHE)=2255.944 E(IMPR)=58.409 E(VDW )=1442.516 E(ELEC)=-21424.425 | | E(HARM)=0.000 E(CDIH)=2.636 E(NCS )=0.000 E(NOE )=40.571 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-16862.042 grad(E)=0.544 E(BOND)=535.933 E(ANGL)=226.898 | | E(DIHE)=2255.999 E(IMPR)=58.428 E(VDW )=1443.519 E(ELEC)=-21425.999 | | E(HARM)=0.000 E(CDIH)=2.620 E(NCS )=0.000 E(NOE )=40.560 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-16862.110 grad(E)=0.722 E(BOND)=536.007 E(ANGL)=226.837 | | E(DIHE)=2256.024 E(IMPR)=58.559 E(VDW )=1443.940 E(ELEC)=-21426.650 | | E(HARM)=0.000 E(CDIH)=2.617 E(NCS )=0.000 E(NOE )=40.556 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-16862.754 grad(E)=0.721 E(BOND)=535.759 E(ANGL)=226.490 | | E(DIHE)=2256.079 E(IMPR)=58.680 E(VDW )=1445.359 E(ELEC)=-21428.307 | | E(HARM)=0.000 E(CDIH)=2.616 E(NCS )=0.000 E(NOE )=40.569 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-16862.777 grad(E)=0.600 E(BOND)=535.772 E(ANGL)=226.528 | | E(DIHE)=2256.070 E(IMPR)=58.585 E(VDW )=1445.135 E(ELEC)=-21428.049 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=40.567 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-16863.386 grad(E)=0.485 E(BOND)=535.309 E(ANGL)=226.377 | | E(DIHE)=2256.100 E(IMPR)=58.496 E(VDW )=1445.913 E(ELEC)=-21428.750 | | E(HARM)=0.000 E(CDIH)=2.595 E(NCS )=0.000 E(NOE )=40.573 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-16863.451 grad(E)=0.650 E(BOND)=535.160 E(ANGL)=226.346 | | E(DIHE)=2256.115 E(IMPR)=58.556 E(VDW )=1446.266 E(ELEC)=-21429.063 | | E(HARM)=0.000 E(CDIH)=2.592 E(NCS )=0.000 E(NOE )=40.577 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-16863.920 grad(E)=0.816 E(BOND)=534.859 E(ANGL)=226.345 | | E(DIHE)=2256.131 E(IMPR)=58.653 E(VDW )=1447.339 E(ELEC)=-21430.393 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=40.586 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= -0.0001 ----------------------- | Etotal =-16863.968 grad(E)=0.608 E(BOND)=534.902 E(ANGL)=226.328 | | E(DIHE)=2256.126 E(IMPR)=58.524 E(VDW )=1447.087 E(ELEC)=-21430.085 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=40.583 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 131 ------ stepsize= 0.0002 ----------------------- | Etotal =-16864.606 grad(E)=0.419 E(BOND)=534.859 E(ANGL)=226.374 | | E(DIHE)=2256.117 E(IMPR)=58.469 E(VDW )=1447.750 E(ELEC)=-21431.324 | | E(HARM)=0.000 E(CDIH)=2.561 E(NCS )=0.000 E(NOE )=40.588 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-16864.736 grad(E)=0.568 E(BOND)=534.925 E(ANGL)=226.474 | | E(DIHE)=2256.113 E(IMPR)=58.557 E(VDW )=1448.220 E(ELEC)=-21432.184 | | E(HARM)=0.000 E(CDIH)=2.567 E(NCS )=0.000 E(NOE )=40.593 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 133 ------ stepsize= 0.0003 ----------------------- | Etotal =-16865.457 grad(E)=0.555 E(BOND)=534.777 E(ANGL)=226.717 | | E(DIHE)=2256.141 E(IMPR)=58.403 E(VDW )=1449.105 E(ELEC)=-21433.871 | | E(HARM)=0.000 E(CDIH)=2.637 E(NCS )=0.000 E(NOE )=40.634 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-16865.462 grad(E)=0.600 E(BOND)=534.780 E(ANGL)=226.748 | | E(DIHE)=2256.144 E(IMPR)=58.418 E(VDW )=1449.183 E(ELEC)=-21434.016 | | E(HARM)=0.000 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=40.638 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 135 ------ stepsize= 0.0003 ----------------------- | Etotal =-16866.010 grad(E)=0.796 E(BOND)=534.534 E(ANGL)=226.972 | | E(DIHE)=2256.065 E(IMPR)=58.395 E(VDW )=1450.072 E(ELEC)=-21435.434 | | E(HARM)=0.000 E(CDIH)=2.685 E(NCS )=0.000 E(NOE )=40.701 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-16866.045 grad(E)=0.628 E(BOND)=534.551 E(ANGL)=226.907 | | E(DIHE)=2256.080 E(IMPR)=58.317 E(VDW )=1449.895 E(ELEC)=-21435.157 | | E(HARM)=0.000 E(CDIH)=2.675 E(NCS )=0.000 E(NOE )=40.688 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 137 ------ stepsize= 0.0002 ----------------------- | Etotal =-16866.646 grad(E)=0.558 E(BOND)=534.519 E(ANGL)=226.787 | | E(DIHE)=2256.031 E(IMPR)=58.338 E(VDW )=1450.606 E(ELEC)=-21436.333 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=40.739 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 138 ------ stepsize= 0.0000 ----------------------- | Etotal =-16866.647 grad(E)=0.575 E(BOND)=534.522 E(ANGL)=226.786 | | E(DIHE)=2256.030 E(IMPR)=58.349 E(VDW )=1450.629 E(ELEC)=-21436.369 | | E(HARM)=0.000 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=40.741 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-16867.245 grad(E)=0.516 E(BOND)=534.908 E(ANGL)=226.340 | | E(DIHE)=2256.044 E(IMPR)=58.555 E(VDW )=1451.221 E(ELEC)=-21437.749 | | E(HARM)=0.000 E(CDIH)=2.663 E(NCS )=0.000 E(NOE )=40.774 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-16867.263 grad(E)=0.609 E(BOND)=535.012 E(ANGL)=226.266 | | E(DIHE)=2256.048 E(IMPR)=58.652 E(VDW )=1451.343 E(ELEC)=-21438.029 | | E(HARM)=0.000 E(CDIH)=2.665 E(NCS )=0.000 E(NOE )=40.781 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-16867.804 grad(E)=0.608 E(BOND)=535.746 E(ANGL)=225.962 | | E(DIHE)=2256.148 E(IMPR)=58.796 E(VDW )=1452.024 E(ELEC)=-21439.988 | | E(HARM)=0.000 E(CDIH)=2.692 E(NCS )=0.000 E(NOE )=40.816 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 142 ------ stepsize= 0.0000 ----------------------- | Etotal =-16867.812 grad(E)=0.538 E(BOND)=535.653 E(ANGL)=225.985 | | E(DIHE)=2256.137 E(IMPR)=58.739 E(VDW )=1451.949 E(ELEC)=-21439.775 | | E(HARM)=0.000 E(CDIH)=2.689 E(NCS )=0.000 E(NOE )=40.812 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-16868.388 grad(E)=0.410 E(BOND)=535.927 E(ANGL)=226.167 | | E(DIHE)=2256.180 E(IMPR)=58.497 E(VDW )=1452.379 E(ELEC)=-21441.063 | | E(HARM)=0.000 E(CDIH)=2.697 E(NCS )=0.000 E(NOE )=40.828 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0001 ----------------------- | Etotal =-16868.473 grad(E)=0.559 E(BOND)=536.158 E(ANGL)=226.319 | | E(DIHE)=2256.206 E(IMPR)=58.451 E(VDW )=1452.625 E(ELEC)=-21441.780 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=40.838 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0003 ----------------------- | Etotal =-16868.771 grad(E)=1.033 E(BOND)=536.382 E(ANGL)=226.606 | | E(DIHE)=2256.176 E(IMPR)=58.488 E(VDW )=1453.336 E(ELEC)=-21443.203 | | E(HARM)=0.000 E(CDIH)=2.635 E(NCS )=0.000 E(NOE )=40.808 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-16868.899 grad(E)=0.637 E(BOND)=536.263 E(ANGL)=226.478 | | E(DIHE)=2256.186 E(IMPR)=58.316 E(VDW )=1453.081 E(ELEC)=-21442.701 | | E(HARM)=0.000 E(CDIH)=2.660 E(NCS )=0.000 E(NOE )=40.818 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 147 ------ stepsize= 0.0002 ----------------------- | Etotal =-16869.445 grad(E)=0.398 E(BOND)=536.255 E(ANGL)=226.562 | | E(DIHE)=2256.138 E(IMPR)=58.091 E(VDW )=1453.563 E(ELEC)=-21443.461 | | E(HARM)=0.000 E(CDIH)=2.623 E(NCS )=0.000 E(NOE )=40.784 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-16869.491 grad(E)=0.488 E(BOND)=536.302 E(ANGL)=226.625 | | E(DIHE)=2256.122 E(IMPR)=58.075 E(VDW )=1453.752 E(ELEC)=-21443.751 | | E(HARM)=0.000 E(CDIH)=2.615 E(NCS )=0.000 E(NOE )=40.771 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 149 ------ stepsize= 0.0002 ----------------------- | Etotal =-16870.004 grad(E)=0.362 E(BOND)=536.121 E(ANGL)=226.624 | | E(DIHE)=2256.138 E(IMPR)=58.029 E(VDW )=1454.135 E(ELEC)=-21444.444 | | E(HARM)=0.000 E(CDIH)=2.648 E(NCS )=0.000 E(NOE )=40.745 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0002 ----------------------- | Etotal =-16870.143 grad(E)=0.524 E(BOND)=536.078 E(ANGL)=226.695 | | E(DIHE)=2256.156 E(IMPR)=58.079 E(VDW )=1454.471 E(ELEC)=-21445.037 | | E(HARM)=0.000 E(CDIH)=2.691 E(NCS )=0.000 E(NOE )=40.724 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0003 ----------------------- | Etotal =-16870.421 grad(E)=0.993 E(BOND)=535.842 E(ANGL)=226.855 | | E(DIHE)=2256.268 E(IMPR)=58.458 E(VDW )=1455.280 E(ELEC)=-21446.511 | | E(HARM)=0.000 E(CDIH)=2.669 E(NCS )=0.000 E(NOE )=40.717 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 152 ------ stepsize= -0.0001 ----------------------- | Etotal =-16870.557 grad(E)=0.601 E(BOND)=535.889 E(ANGL)=226.770 | | E(DIHE)=2256.226 E(IMPR)=58.157 E(VDW )=1454.981 E(ELEC)=-21445.975 | | E(HARM)=0.000 E(CDIH)=2.676 E(NCS )=0.000 E(NOE )=40.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-16871.066 grad(E)=0.392 E(BOND)=535.691 E(ANGL)=226.783 | | E(DIHE)=2256.212 E(IMPR)=58.243 E(VDW )=1455.528 E(ELEC)=-21446.887 | | E(HARM)=0.000 E(CDIH)=2.646 E(NCS )=0.000 E(NOE )=40.719 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-16871.093 grad(E)=0.472 E(BOND)=535.667 E(ANGL)=226.808 | | E(DIHE)=2256.208 E(IMPR)=58.323 E(VDW )=1455.690 E(ELEC)=-21447.153 | | E(HARM)=0.000 E(CDIH)=2.643 E(NCS )=0.000 E(NOE )=40.720 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0002 ----------------------- | Etotal =-16871.543 grad(E)=0.388 E(BOND)=535.455 E(ANGL)=226.605 | | E(DIHE)=2256.163 E(IMPR)=58.336 E(VDW )=1456.080 E(ELEC)=-21447.557 | | E(HARM)=0.000 E(CDIH)=2.677 E(NCS )=0.000 E(NOE )=40.698 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-16871.609 grad(E)=0.540 E(BOND)=535.387 E(ANGL)=226.527 | | E(DIHE)=2256.139 E(IMPR)=58.433 E(VDW )=1456.300 E(ELEC)=-21447.779 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=40.686 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0003 ----------------------- | Etotal =-16872.032 grad(E)=0.605 E(BOND)=535.215 E(ANGL)=226.302 | | E(DIHE)=2256.242 E(IMPR)=58.329 E(VDW )=1456.900 E(ELEC)=-21448.418 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=40.649 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-16872.046 grad(E)=0.507 E(BOND)=535.226 E(ANGL)=226.326 | | E(DIHE)=2256.226 E(IMPR)=58.297 E(VDW )=1456.807 E(ELEC)=-21448.322 | | E(HARM)=0.000 E(CDIH)=2.740 E(NCS )=0.000 E(NOE )=40.655 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-16872.518 grad(E)=0.422 E(BOND)=535.231 E(ANGL)=226.315 | | E(DIHE)=2256.310 E(IMPR)=58.217 E(VDW )=1457.292 E(ELEC)=-21449.245 | | E(HARM)=0.000 E(CDIH)=2.717 E(NCS )=0.000 E(NOE )=40.647 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0001 ----------------------- | Etotal =-16872.547 grad(E)=0.530 E(BOND)=535.266 E(ANGL)=226.333 | | E(DIHE)=2256.337 E(IMPR)=58.250 E(VDW )=1457.447 E(ELEC)=-21449.535 | | E(HARM)=0.000 E(CDIH)=2.711 E(NCS )=0.000 E(NOE )=40.644 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-16872.818 grad(E)=0.826 E(BOND)=535.711 E(ANGL)=226.509 | | E(DIHE)=2256.315 E(IMPR)=58.471 E(VDW )=1458.085 E(ELEC)=-21451.285 | | E(HARM)=0.000 E(CDIH)=2.695 E(NCS )=0.000 E(NOE )=40.681 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= -0.0001 ----------------------- | Etotal =-16872.890 grad(E)=0.544 E(BOND)=535.547 E(ANGL)=226.436 | | E(DIHE)=2256.321 E(IMPR)=58.292 E(VDW )=1457.882 E(ELEC)=-21450.736 | | E(HARM)=0.000 E(CDIH)=2.699 E(NCS )=0.000 E(NOE )=40.669 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-16873.350 grad(E)=0.364 E(BOND)=535.912 E(ANGL)=226.458 | | E(DIHE)=2256.220 E(IMPR)=58.340 E(VDW )=1458.287 E(ELEC)=-21451.988 | | E(HARM)=0.000 E(CDIH)=2.713 E(NCS )=0.000 E(NOE )=40.710 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-16873.409 grad(E)=0.475 E(BOND)=536.147 E(ANGL)=226.499 | | E(DIHE)=2256.170 E(IMPR)=58.450 E(VDW )=1458.496 E(ELEC)=-21452.625 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=40.731 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0003 ----------------------- | Etotal =-16873.874 grad(E)=0.425 E(BOND)=536.261 E(ANGL)=226.229 | | E(DIHE)=2256.112 E(IMPR)=58.505 E(VDW )=1458.953 E(ELEC)=-21453.505 | | E(HARM)=0.000 E(CDIH)=2.779 E(NCS )=0.000 E(NOE )=40.791 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 166 ------ stepsize= 0.0001 ----------------------- | Etotal =-16873.894 grad(E)=0.518 E(BOND)=536.317 E(ANGL)=226.178 | | E(DIHE)=2256.099 E(IMPR)=58.566 E(VDW )=1459.072 E(ELEC)=-21453.729 | | E(HARM)=0.000 E(CDIH)=2.796 E(NCS )=0.000 E(NOE )=40.807 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0003 ----------------------- | Etotal =-16874.206 grad(E)=0.731 E(BOND)=536.189 E(ANGL)=225.742 | | E(DIHE)=2256.164 E(IMPR)=58.651 E(VDW )=1459.668 E(ELEC)=-21454.307 | | E(HARM)=0.000 E(CDIH)=2.805 E(NCS )=0.000 E(NOE )=40.883 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-16874.252 grad(E)=0.520 E(BOND)=536.202 E(ANGL)=225.843 | | E(DIHE)=2256.146 E(IMPR)=58.541 E(VDW )=1459.509 E(ELEC)=-21454.155 | | E(HARM)=0.000 E(CDIH)=2.802 E(NCS )=0.000 E(NOE )=40.862 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-16874.703 grad(E)=0.370 E(BOND)=536.044 E(ANGL)=225.629 | | E(DIHE)=2256.133 E(IMPR)=58.448 E(VDW )=1459.940 E(ELEC)=-21454.593 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=40.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-16874.738 grad(E)=0.465 E(BOND)=536.025 E(ANGL)=225.576 | | E(DIHE)=2256.129 E(IMPR)=58.471 E(VDW )=1460.102 E(ELEC)=-21454.753 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=40.944 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-16875.111 grad(E)=0.528 E(BOND)=536.137 E(ANGL)=225.633 | | E(DIHE)=2255.995 E(IMPR)=58.576 E(VDW )=1460.538 E(ELEC)=-21455.784 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=41.005 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-16875.112 grad(E)=0.503 E(BOND)=536.128 E(ANGL)=225.628 | | E(DIHE)=2256.001 E(IMPR)=58.560 E(VDW )=1460.517 E(ELEC)=-21455.736 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=41.002 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 173 ------ stepsize= 0.0002 ----------------------- | Etotal =-16875.532 grad(E)=0.376 E(BOND)=536.272 E(ANGL)=225.785 | | E(DIHE)=2255.894 E(IMPR)=58.490 E(VDW )=1460.920 E(ELEC)=-21456.758 | | E(HARM)=0.000 E(CDIH)=2.821 E(NCS )=0.000 E(NOE )=41.046 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-16875.538 grad(E)=0.421 E(BOND)=536.306 E(ANGL)=225.816 | | E(DIHE)=2255.880 E(IMPR)=58.505 E(VDW )=1460.977 E(ELEC)=-21456.899 | | E(HARM)=0.000 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=41.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-16875.937 grad(E)=0.341 E(BOND)=536.030 E(ANGL)=225.668 | | E(DIHE)=2255.841 E(IMPR)=58.515 E(VDW )=1461.301 E(ELEC)=-21457.129 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=41.058 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-16875.989 grad(E)=0.466 E(BOND)=535.941 E(ANGL)=225.627 | | E(DIHE)=2255.823 E(IMPR)=58.574 E(VDW )=1461.472 E(ELEC)=-21457.246 | | E(HARM)=0.000 E(CDIH)=2.759 E(NCS )=0.000 E(NOE )=41.062 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 177 ------ stepsize= 0.0003 ----------------------- | Etotal =-16876.138 grad(E)=0.888 E(BOND)=535.666 E(ANGL)=225.299 | | E(DIHE)=2255.745 E(IMPR)=58.797 E(VDW )=1461.891 E(ELEC)=-21457.344 | | E(HARM)=0.000 E(CDIH)=2.762 E(NCS )=0.000 E(NOE )=41.045 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-16876.259 grad(E)=0.498 E(BOND)=535.748 E(ANGL)=225.412 | | E(DIHE)=2255.776 E(IMPR)=58.578 E(VDW )=1461.721 E(ELEC)=-21457.306 | | E(HARM)=0.000 E(CDIH)=2.760 E(NCS )=0.000 E(NOE )=41.052 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0002 ----------------------- | Etotal =-16876.621 grad(E)=0.336 E(BOND)=535.665 E(ANGL)=225.247 | | E(DIHE)=2255.753 E(IMPR)=58.425 E(VDW )=1461.917 E(ELEC)=-21457.476 | | E(HARM)=0.000 E(CDIH)=2.812 E(NCS )=0.000 E(NOE )=41.036 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-16876.667 grad(E)=0.431 E(BOND)=535.664 E(ANGL)=225.189 | | E(DIHE)=2255.743 E(IMPR)=58.409 E(VDW )=1462.019 E(ELEC)=-21457.561 | | E(HARM)=0.000 E(CDIH)=2.842 E(NCS )=0.000 E(NOE )=41.029 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-16877.042 grad(E)=0.392 E(BOND)=535.786 E(ANGL)=225.293 | | E(DIHE)=2255.801 E(IMPR)=58.262 E(VDW )=1462.195 E(ELEC)=-21458.235 | | E(HARM)=0.000 E(CDIH)=2.862 E(NCS )=0.000 E(NOE )=40.994 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 182 ------ stepsize= 0.0001 ----------------------- | Etotal =-16877.058 grad(E)=0.479 E(BOND)=535.837 E(ANGL)=225.332 | | E(DIHE)=2255.816 E(IMPR)=58.266 E(VDW )=1462.241 E(ELEC)=-21458.405 | | E(HARM)=0.000 E(CDIH)=2.869 E(NCS )=0.000 E(NOE )=40.985 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 183 ------ stepsize= 0.0002 ----------------------- | Etotal =-16877.310 grad(E)=0.649 E(BOND)=536.099 E(ANGL)=225.579 | | E(DIHE)=2255.824 E(IMPR)=58.402 E(VDW )=1462.456 E(ELEC)=-21459.410 | | E(HARM)=0.000 E(CDIH)=2.818 E(NCS )=0.000 E(NOE )=40.922 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= -0.0001 ----------------------- | Etotal =-16877.346 grad(E)=0.463 E(BOND)=536.011 E(ANGL)=225.503 | | E(DIHE)=2255.822 E(IMPR)=58.299 E(VDW )=1462.399 E(ELEC)=-21459.147 | | E(HARM)=0.000 E(CDIH)=2.830 E(NCS )=0.000 E(NOE )=40.939 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-16877.689 grad(E)=0.327 E(BOND)=536.143 E(ANGL)=225.549 | | E(DIHE)=2255.796 E(IMPR)=58.354 E(VDW )=1462.531 E(ELEC)=-21459.723 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=40.880 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= 0.0001 ----------------------- | Etotal =-16877.718 grad(E)=0.413 E(BOND)=536.221 E(ANGL)=225.583 | | E(DIHE)=2255.788 E(IMPR)=58.431 E(VDW )=1462.585 E(ELEC)=-21459.948 | | E(HARM)=0.000 E(CDIH)=2.763 E(NCS )=0.000 E(NOE )=40.857 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 187 ------ stepsize= 0.0003 ----------------------- | Etotal =-16878.087 grad(E)=0.354 E(BOND)=536.374 E(ANGL)=225.342 | | E(DIHE)=2255.761 E(IMPR)=58.522 E(VDW )=1462.696 E(ELEC)=-21460.347 | | E(HARM)=0.000 E(CDIH)=2.781 E(NCS )=0.000 E(NOE )=40.785 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0001 ----------------------- | Etotal =-16878.108 grad(E)=0.443 E(BOND)=536.446 E(ANGL)=225.287 | | E(DIHE)=2255.753 E(IMPR)=58.590 E(VDW )=1462.731 E(ELEC)=-21460.467 | | E(HARM)=0.000 E(CDIH)=2.789 E(NCS )=0.000 E(NOE )=40.764 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0003 ----------------------- | Etotal =-16878.365 grad(E)=0.618 E(BOND)=536.763 E(ANGL)=225.192 | | E(DIHE)=2255.674 E(IMPR)=58.837 E(VDW )=1462.853 E(ELEC)=-21461.180 | | E(HARM)=0.000 E(CDIH)=2.815 E(NCS )=0.000 E(NOE )=40.682 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= -0.0001 ----------------------- | Etotal =-16878.399 grad(E)=0.449 E(BOND)=536.664 E(ANGL)=225.204 | | E(DIHE)=2255.693 E(IMPR)=58.708 E(VDW )=1462.821 E(ELEC)=-21460.999 | | E(HARM)=0.000 E(CDIH)=2.808 E(NCS )=0.000 E(NOE )=40.702 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-16878.739 grad(E)=0.369 E(BOND)=536.899 E(ANGL)=225.323 | | E(DIHE)=2255.659 E(IMPR)=58.713 E(VDW )=1462.870 E(ELEC)=-21461.635 | | E(HARM)=0.000 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=40.657 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0000 ----------------------- | Etotal =-16878.749 grad(E)=0.435 E(BOND)=536.965 E(ANGL)=225.359 | | E(DIHE)=2255.652 E(IMPR)=58.743 E(VDW )=1462.881 E(ELEC)=-21461.766 | | E(HARM)=0.000 E(CDIH)=2.769 E(NCS )=0.000 E(NOE )=40.648 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-16878.983 grad(E)=0.590 E(BOND)=537.202 E(ANGL)=225.532 | | E(DIHE)=2255.597 E(IMPR)=58.788 E(VDW )=1462.826 E(ELEC)=-21462.280 | | E(HARM)=0.000 E(CDIH)=2.725 E(NCS )=0.000 E(NOE )=40.628 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= -0.0001 ----------------------- | Etotal =-16879.005 grad(E)=0.446 E(BOND)=537.136 E(ANGL)=225.484 | | E(DIHE)=2255.609 E(IMPR)=58.725 E(VDW )=1462.837 E(ELEC)=-21462.164 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=40.632 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-16879.328 grad(E)=0.316 E(BOND)=537.192 E(ANGL)=225.427 | | E(DIHE)=2255.563 E(IMPR)=58.669 E(VDW )=1462.716 E(ELEC)=-21462.263 | | E(HARM)=0.000 E(CDIH)=2.735 E(NCS )=0.000 E(NOE )=40.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-16879.352 grad(E)=0.395 E(BOND)=537.239 E(ANGL)=225.425 | | E(DIHE)=2255.547 E(IMPR)=58.690 E(VDW )=1462.675 E(ELEC)=-21462.298 | | E(HARM)=0.000 E(CDIH)=2.737 E(NCS )=0.000 E(NOE )=40.633 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0003 ----------------------- | Etotal =-16879.603 grad(E)=0.498 E(BOND)=537.049 E(ANGL)=225.078 | | E(DIHE)=2255.570 E(IMPR)=58.744 E(VDW )=1462.484 E(ELEC)=-21461.963 | | E(HARM)=0.000 E(CDIH)=2.788 E(NCS )=0.000 E(NOE )=40.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-16879.604 grad(E)=0.467 E(BOND)=537.057 E(ANGL)=225.098 | | E(DIHE)=2255.569 E(IMPR)=58.730 E(VDW )=1462.496 E(ELEC)=-21461.984 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=40.646 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-16879.896 grad(E)=0.343 E(BOND)=536.789 E(ANGL)=224.803 | | E(DIHE)=2255.586 E(IMPR)=58.748 E(VDW )=1462.316 E(ELEC)=-21461.610 | | E(HARM)=0.000 E(CDIH)=2.813 E(NCS )=0.000 E(NOE )=40.659 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- cycle= 200 ------ stepsize= 0.0000 ----------------------- | Etotal =-16879.903 grad(E)=0.398 E(BOND)=536.750 E(ANGL)=224.756 | | E(DIHE)=2255.590 E(IMPR)=58.777 E(VDW )=1462.283 E(ELEC)=-21461.540 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=40.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.5)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.5)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.4)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.4)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.027, #(violat.> 0.3)= 0 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.3)= 0 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 4 VAL HA set-j-atoms 5 HIS HN R= 3.251 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.291 E(NOE)= 4.242 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.097 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.207 E(NOE)= 2.146 ========== spectrum 1 restraint 175 ========== set-i-atoms 23 LYS HG1 set-j-atoms 24 ALA HN R= 4.529 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.209 E(NOE)= 2.191 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.317 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.297 E(NOE)= 4.412 NOEPRI: RMS diff. = 0.027, #(violat.> 0.2)= 4 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.2)= 4 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 4.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 4 ========== set-i-atoms 4 VAL HA set-j-atoms 5 HIS HN R= 3.251 NOE= 0.00 (- 0.00/+ 2.96) Delta= -0.291 E(NOE)= 4.242 ========== spectrum 1 restraint 22 ========== set-i-atoms 63 LYS HN set-j-atoms 63 LYS HB1 R= 3.473 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.173 E(NOE)= 1.500 ========== spectrum 1 restraint 50 ========== set-i-atoms 74 TYR HN set-j-atoms 74 TYR HB1 R= 3.621 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 75 ========== set-i-atoms 78 VAL HA set-j-atoms 78 VAL HB R= 2.993 NOE= 0.00 (- 0.00/+ 2.86) Delta= -0.133 E(NOE)= 0.886 ========== spectrum 1 restraint 84 ========== set-i-atoms 90 VAL HA set-j-atoms 91 ILE HB R= 4.068 NOE= 0.00 (- 0.00/+ 3.95) Delta= -0.118 E(NOE)= 0.698 ========== spectrum 1 restraint 92 ========== set-i-atoms 79 SER HA set-j-atoms 80 ASN HN R= 2.841 NOE= 0.00 (- 0.00/+ 2.74) Delta= -0.101 E(NOE)= 0.507 ========== spectrum 1 restraint 117 ========== set-i-atoms 34 LEU HN set-j-atoms 34 LEU HG R= 4.097 NOE= 0.00 (- 0.00/+ 3.89) Delta= -0.207 E(NOE)= 2.146 ========== spectrum 1 restraint 167 ========== set-i-atoms 75 ARG HN set-j-atoms 75 ARG HG2 R= 4.272 NOE= 0.00 (- 0.00/+ 4.17) Delta= -0.102 E(NOE)= 0.520 ========== spectrum 1 restraint 175 ========== set-i-atoms 23 LYS HG1 set-j-atoms 24 ALA HN R= 4.529 NOE= 0.00 (- 0.00/+ 4.32) Delta= -0.209 E(NOE)= 2.191 ========== spectrum 1 restraint 410 ========== set-i-atoms 85 VAL HB set-j-atoms 86 THR HN R= 4.080 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.100 E(NOE)= 0.502 ========== spectrum 1 restraint 443 ========== set-i-atoms 69 LYS HN set-j-atoms 69 LYS HB2 R= 3.619 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.169 E(NOE)= 1.423 ========== spectrum 1 restraint 453 ========== set-i-atoms 46 LYS HN set-j-atoms 46 LYS HB1 R= 3.439 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.139 E(NOE)= 0.961 ========== spectrum 1 restraint 504 ========== set-i-atoms 35 LYS HB2 set-j-atoms 36 GLU HN R= 3.781 NOE= 0.00 (- 0.00/+ 3.67) Delta= -0.111 E(NOE)= 0.617 ========== spectrum 1 restraint 508 ========== set-i-atoms 78 VAL HA set-j-atoms 79 SER HN R= 3.314 NOE= 0.00 (- 0.00/+ 3.21) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 516 ========== set-i-atoms 15 THR HB set-j-atoms 16 ASP HN R= 3.949 NOE= 0.00 (- 0.00/+ 3.83) Delta= -0.119 E(NOE)= 0.711 ========== spectrum 1 restraint 521 ========== set-i-atoms 19 ASP HN set-j-atoms 19 ASP HB2 R= 3.702 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.122 E(NOE)= 0.741 ========== spectrum 1 restraint 541 ========== set-i-atoms 48 ASN HN set-j-atoms 48 ASN HA R= 2.786 NOE= 0.00 (- 0.00/+ 2.65) Delta= -0.136 E(NOE)= 0.927 ========== spectrum 1 restraint 543 ========== set-i-atoms 48 ASN HN set-j-atoms 49 GLY HN R= 3.488 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.128 E(NOE)= 0.824 ========== spectrum 1 restraint 586 ========== set-i-atoms 8 LEU HN set-j-atoms 8 LEU HB2 R= 3.686 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.106 E(NOE)= 0.563 ========== spectrum 1 restraint 587 ========== set-i-atoms 81 LEU HN set-j-atoms 81 LEU HB1 R= 3.317 NOE= 0.00 (- 0.00/+ 3.02) Delta= -0.297 E(NOE)= 4.412 ========== spectrum 1 restraint 588 ========== set-i-atoms 81 LEU HB2 set-j-atoms 82 ALA HN R= 3.503 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.143 E(NOE)= 1.016 ========== spectrum 1 restraint 589 ========== set-i-atoms 82 ALA HN set-j-atoms 82 ALA HA R= 2.828 NOE= 0.00 (- 0.00/+ 2.71) Delta= -0.118 E(NOE)= 0.693 ========== spectrum 1 restraint 616 ========== set-i-atoms 8 LEU HN set-j-atoms 26 PRO HA R= 3.275 NOE= 0.00 (- 0.00/+ 3.17) Delta= -0.105 E(NOE)= 0.555 ========== spectrum 1 restraint 619 ========== set-i-atoms 41 GLU HN set-j-atoms 41 GLU HB1 R= 3.477 NOE= 0.00 (- 0.00/+ 3.33) Delta= -0.147 E(NOE)= 1.078 ========== spectrum 1 restraint 651 ========== set-i-atoms 42 TRP HE1 set-j-atoms 49 GLY HA2 R= 5.693 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.193 E(NOE)= 1.861 ========== spectrum 1 restraint 714 ========== set-i-atoms 10 ILE HB set-j-atoms 25 PHE HZ R= 3.588 NOE= 0.00 (- 0.00/+ 3.44) Delta= -0.148 E(NOE)= 1.090 NOEPRI: RMS diff. = 0.027, #(violat.> 0.1)= 26 of 1137 NOEs NOEPRI: RMS diff. class NIL = 0.027, #(viol.> 0.1)= 26 of 1137 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 26.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.267439E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 122 overall scale = 200.0000 Number of dihedral angle restraints= 122 Number of violations greater than 5.000: 0 RMS deviation= 0.616 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.615825 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 0.000000E+00 (real) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end The following couplings have delta J greater than the cutoff: (calculated J) (observed J) (delta J) RMS diff. = 0.000, #(violat.> 1.00)= 0. of 0 J-couplings X-PLOR> evaluate ($rms_coup = $result) EVALUATE: symbol $RMS_COUP set to 0.000000E+00 (real) X-PLOR> evaluate ($v_coup = $violations) EVALUATE: symbol $V_COUP set to 0.000000E+00 (real) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end The following anisotropies have delta SANI greater than the cutoff: (calc Anis) (obs Anis) (delta Anis) X-PLOR> evaluate ($rms_sani = $result) EVALUATE: symbol $RMS_SANI set to 0.000000E+00 (real) X-PLOR> evaluate ($v_sani = $violations) EVALUATE: symbol $V_SANI set to 0.000000E+00 (real) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end The following vectorangles have delta greater than the cutoff: (calculated)(observed borderA borderB borderC borderD)(delta) RMS diff. = 0.000, #(violat.> 5.00)= 0. of 0 vectorangles X-PLOR> evaluate( $rms_vean = $result) EVALUATE: symbol $RMS_VEAN set to 0.000000E+00 (real) X-PLOR> evaluate( $v_vean = $violations) EVALUATE: symbol $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 23 CA | 23 C ) 1.473 1.525 -0.052 0.670 250.000 ( 23 C | 24 N ) 1.265 1.329 -0.064 1.034 250.000 ( 48 N | 48 CA ) 1.404 1.458 -0.054 0.722 250.000 ( 81 N | 81 CA ) 1.388 1.458 -0.070 1.215 250.000 ( 81 C | 82 N ) 1.270 1.329 -0.059 0.859 250.000 ( 85 C | 86 N ) 1.277 1.329 -0.052 0.672 250.000 ( 91 N | 91 CA ) 1.408 1.458 -0.050 0.626 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 7 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188533E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 7.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 4 C | 5 N | 5 HN ) 113.566 119.249 -5.683 0.492 50.000 ( 7 N | 7 CA | 7 C ) 105.819 111.140 -5.320 2.156 250.000 ( 15 C | 16 N | 16 HN ) 113.322 119.249 -5.927 0.535 50.000 ( 23 CB | 23 CG | 23 HG1 ) 103.134 108.724 -5.590 0.476 50.000 ( 24 HN | 24 N | 24 CA ) 124.508 119.237 5.271 0.423 50.000 ( 23 C | 24 N | 24 HN ) 113.876 119.249 -5.373 0.440 50.000 ( 34 HN | 34 N | 34 CA ) 113.366 119.237 -5.870 0.525 50.000 ( 34 CB | 34 CG | 34 HG ) 101.630 109.249 -7.619 0.884 50.000 ( 34 HG | 34 CG | 34 CD1 ) 113.225 108.128 5.097 0.396 50.000 ( 48 C | 49 N | 49 HN ) 113.813 119.249 -5.436 0.450 50.000 ( 51 HN | 51 N | 51 CA ) 124.290 119.237 5.053 0.389 50.000 ( 51 CE | 51 NZ | 51 HZ3 ) 114.688 109.469 5.218 0.415 50.000 ( 63 HN | 63 N | 63 CA ) 111.974 119.237 -7.263 0.803 50.000 ( 62 C | 63 N | 63 HN ) 125.068 119.249 5.819 0.516 50.000 ( 70 HN | 70 N | 70 CA ) 113.728 119.237 -5.509 0.462 50.000 ( 75 HN | 75 N | 75 CA ) 114.236 119.237 -5.001 0.381 50.000 ( 75 CB | 75 CG | 75 HG2 ) 103.685 108.724 -5.039 0.387 50.000 ( 80 N | 80 CA | 80 C ) 104.629 111.140 -6.511 3.228 250.000 ( 81 HN | 81 N | 81 CA ) 111.483 119.237 -7.754 0.916 50.000 ( 81 CA | 81 CB | 81 HB1 ) 103.481 109.283 -5.802 0.513 50.000 ( 80 C | 81 N | 81 HN ) 126.011 119.249 6.762 0.696 50.000 ( 91 CA | 91 CB | 91 HB ) 102.493 108.278 -5.785 0.510 50.000 ( 100 N | 100 CA | 100 C ) 106.077 111.140 -5.063 1.952 250.000 ( 101 N | 101 CA | 101 C ) 105.978 111.140 -5.162 2.029 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 24 RMS deviation= 1.139 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.13948 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 24.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 5 CA | 5 C | 6 N | 6 CA ) 174.323 180.000 5.677 0.982 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 171.243 180.000 8.757 2.336 100.000 0 ( 10 CA | 10 C | 11 N | 11 CA ) 172.005 180.000 7.995 1.947 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) 173.921 180.000 6.079 1.126 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) -174.099 180.000 -5.901 1.061 100.000 0 ( 25 CA | 25 C | 26 N | 26 CA ) 173.584 180.000 6.416 1.254 100.000 0 ( 31 CA | 31 C | 32 N | 32 CA ) 174.247 180.000 5.753 1.008 100.000 0 ( 47 CA | 47 C | 48 N | 48 CA ) 173.028 180.000 6.972 1.481 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -168.446 180.000 -11.554 4.066 100.000 0 ( 52 CA | 52 C | 53 N | 53 CA ) -171.364 180.000 -8.636 2.272 100.000 0 ( 54 CA | 54 C | 55 N | 55 CA ) -173.795 180.000 -6.205 1.173 100.000 0 ( 92 CA | 92 C | 93 N | 93 CA ) 173.137 180.000 6.863 1.435 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.278 180.000 5.722 0.998 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.711 180.000 5.289 0.852 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 14 RMS deviation= 1.355 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.35518 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 14.0000 (real) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if NEXTCD: condition evaluated as false X-PLOR> X-PLOR> if ($accept = 0 ) then NEXTCD: condition evaluated as true X-PLOR> evaluate ( $label = "ACCEPTED" ) EVALUATE: symbol $LABEL set to "ACCEPTED" (string) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) X-PLOR> evaluate ( $count = $count + 1 ) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR> X-PLOR>{*==========================================================================*} X-PLOR>{*================ COMPUTE RMS DIFFERENCE BETWEEN OBSERVED =================*} X-PLOR>{*========================= AND MODEL DISTANCES. ===========================*} X-PLOR>{*==========================================================================*} X-PLOR> X-PLOR>constraints interaction SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4592 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1586 atoms have been selected out of 4592 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 8995 exclusions, 4145 interactions(1-4) and 4850 GB exclusions NBONDS: found 161321 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3635.971 grad(E)=2.825 E(BOND)=56.638 E(ANGL)=185.661 | | E(DIHE)=451.118 E(IMPR)=58.777 E(VDW )=-402.501 E(ELEC)=-4029.144 | | E(HARM)=0.000 E(CDIH)=2.819 E(NCS )=0.000 E(NOE )=40.661 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- X-PLOR> X-PLOR>remarks Structure $label X-PLOR>remarks E-overall: $ener X-PLOR>remarks E-NOE_restraints: $noe X-PLOR>remarks E-CDIH_restraints: $cdih X-PLOR>remarks E-COUP_restraints: $coup X-PLOR>remarks E-SANI_restraints: $sani X-PLOR>remarks E-VEAN_restraints: $vean X-PLOR>remarks RMS-NOE_restraints: $rms_noe X-PLOR>remarks RMS-CDIH_restraints: $rms_cdih X-PLOR>remarks RMS-COUP_restraints: $rms_coup X-PLOR>remarks RMS-SANI_restraints: $rms_sani X-PLOR>remarks RMS-VEAN_restraints: $rms_vean X-PLOR>remarks NOE Acceptance criterium: $accept.noe X-PLOR>remarks NOE violations > $accept.noe: $v_noe X-PLOR>remarks All NOE viol. (>0.5,0.4,0.3,0.2,0.1A): $v_noe_0.5 $v_noe_0.4 $v_noe_0.3 $v_noe_0.2 $v_noe_0.1 X-PLOR>remarks CDIH Acceptance criterium: $accept.cdih X-PLOR>remarks CDIH violations > $accept.cdih: $v_cdih X-PLOR>remarks COUP Acceptance criterium: $accept.coup X-PLOR>remarks COUP violations > $accept.coup: $v_coup X-PLOR>remarks SANI Acceptance criterium: $accept.sani X-PLOR>remarks SANI violations > $accept.sani: $v_sani X-PLOR>remarks VEAN Acceptance criterium: $accept.vean X-PLOR>remarks VEAN violations > $accept.vean: $v_vean X-PLOR> X-PLOR>write coordinates sele= (not resn TIP3) output =$pdb.out.file.1 end SELRPN: 1586 atoms have been selected out of 4592 ASSFIL: file /u/volkman/at3g01050/valid/168e/refined_input/refined_16.pdb opened. CWRITE: using atom subset. X-PLOR>!write coordinates sele= (all) output =$pdb.out.file.1 end X-PLOR> X-PLOR>stop CSTACK: size= 40000 used= 4592 current= 0 HEAP: maximum use= 2411388 current use= 822672 X-PLOR: total CPU time= 859.3500 s X-PLOR: entry time at 22:53:13 3-Feb-04 X-PLOR: exit time at 23:07:33 3-Feb-04