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: 27-Dec-04 00:05:28 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_13.pdb" ) EVALUATE: symbol $PDB.IN.FILE.1 set to "INPUTCOORDINATES:analyzed_13.pdb" (string) X-PLOR> X-PLOR>{* output coordinate file(s) *} X-PLOR>evaluate ( $pdb.out.file.1 = "OUTPUTCOORDINATES:refined_13.pdb" ) EVALUATE: symbol $PDB.OUT.FILE.1 set to "OUTPUTCOORDINATES:refined_13.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/at1g16640/9valid/7e/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:26-Dec-04 23:41:46 created by user: XPLOR: current counts (number in parenthesis is maximum) NATOM= 1677(MAXA= 36000) NBOND= 1701(MAXB= 36000) NTHETA= 3064(MAXT= 36000) NGRP= 104(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(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/at1g16640/9valid/7e/analyzed_input/analyzed_13.pd" COOR>REMARK Structure ACCEPTED COOR>REMARK E-overall: 2876.5 COOR>REMARK E-NOE_restraints: 26.3659 COOR>REMARK E-CDIH_restraints: 5.25151 COOR>REMARK E-COUP_restraints: 0 COOR>REMARK E-SANI_restraints: 0 COOR>REMARK E-VEAN_restraints: 0 COOR>REMARK RMS-NOE_restraints: 2.060513E-02 COOR>REMARK RMS-CDIH_restraints: 0.78188 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 3 12 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:26-Dec-04 23:57:29 created by user: COOR>ATOM 1 HA MET 1 1.414 -0.307 -2.043 1.00 0.00 COOR>ATOM 2 CB MET 1 2.586 1.413 -1.533 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 20:30:56 $ X-PLOR>!$RCSfile: waterrefine13.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($dyncount)) X-PLOR> X-PLOR>!-------------------------------------------------- X-PLOR>! read in the same box of water several times, and move it around X-PLOR>! so as to cover all the space around the site of interest. X-PLOR>! take into account box offset X-PLOR> X-PLOR>vector show max (x) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 26.729000 X-PLOR>evaluate ($xmax = $result) X-PLOR>vector show min (x) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -7.061000 X-PLOR>evaluate ($xmin = $result) X-PLOR> X-PLOR>vector show max (y) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 17.256000 X-PLOR>evaluate ($ymax = $result) X-PLOR>vector show min (y) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -30.243000 X-PLOR>evaluate ($ymin = $result) X-PLOR> X-PLOR>vector show max (z) ((not resn tip3) and not resn ani) VECTOR: maximum of selected elements = 0.787000 X-PLOR>evaluate ($zmax = $result) X-PLOR>vector show min (z) ((not resn tip3) and not resn ani) VECTOR: minimum of selected elements = -44.606000 X-PLOR>evaluate ($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= 2325(MAXA= 36000) NBOND= 2133(MAXB= 36000) NTHETA= 3280(MAXT= 36000) NGRP= 320(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1731(MAXA= 36000) NBOND= 1737(MAXB= 36000) NTHETA= 3082(MAXT= 36000) NGRP= 122(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2379(MAXA= 36000) NBOND= 2169(MAXB= 36000) NTHETA= 3298(MAXT= 36000) NGRP= 338(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1842(MAXA= 36000) NBOND= 1811(MAXB= 36000) NTHETA= 3119(MAXT= 36000) NGRP= 159(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2490(MAXA= 36000) NBOND= 2243(MAXB= 36000) NTHETA= 3335(MAXT= 36000) NGRP= 375(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1878(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 3131(MAXT= 36000) NGRP= 171(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2526(MAXA= 36000) NBOND= 2267(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1878(MAXA= 36000) NBOND= 1835(MAXB= 36000) NTHETA= 3131(MAXT= 36000) NGRP= 171(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2526(MAXA= 36000) NBOND= 2267(MAXB= 36000) NTHETA= 3347(MAXT= 36000) NGRP= 387(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 1995(MAXA= 36000) NBOND= 1913(MAXB= 36000) NTHETA= 3170(MAXT= 36000) NGRP= 210(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2643(MAXA= 36000) NBOND= 2345(MAXB= 36000) NTHETA= 3386(MAXT= 36000) NGRP= 426(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2190(MAXA= 36000) NBOND= 2043(MAXB= 36000) NTHETA= 3235(MAXT= 36000) NGRP= 275(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2838(MAXA= 36000) NBOND= 2475(MAXB= 36000) NTHETA= 3451(MAXT= 36000) NGRP= 491(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2337(MAXA= 36000) NBOND= 2141(MAXB= 36000) NTHETA= 3284(MAXT= 36000) NGRP= 324(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 2985(MAXA= 36000) NBOND= 2573(MAXB= 36000) NTHETA= 3500(MAXT= 36000) NGRP= 540(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2352(MAXA= 36000) NBOND= 2151(MAXB= 36000) NTHETA= 3289(MAXT= 36000) NGRP= 329(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3000(MAXA= 36000) NBOND= 2583(MAXB= 36000) NTHETA= 3505(MAXT= 36000) NGRP= 545(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2403(MAXA= 36000) NBOND= 2185(MAXB= 36000) NTHETA= 3306(MAXT= 36000) NGRP= 346(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3051(MAXA= 36000) NBOND= 2617(MAXB= 36000) NTHETA= 3522(MAXT= 36000) NGRP= 562(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2532(MAXA= 36000) NBOND= 2271(MAXB= 36000) NTHETA= 3349(MAXT= 36000) NGRP= 389(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3180(MAXA= 36000) NBOND= 2703(MAXB= 36000) NTHETA= 3565(MAXT= 36000) NGRP= 605(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2640(MAXA= 36000) NBOND= 2343(MAXB= 36000) NTHETA= 3385(MAXT= 36000) NGRP= 425(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3288(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 3601(MAXT= 36000) NGRP= 641(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2667(MAXA= 36000) NBOND= 2361(MAXB= 36000) NTHETA= 3394(MAXT= 36000) NGRP= 434(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3315(MAXA= 36000) NBOND= 2793(MAXB= 36000) NTHETA= 3610(MAXT= 36000) NGRP= 650(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2745(MAXA= 36000) NBOND= 2413(MAXB= 36000) NTHETA= 3420(MAXT= 36000) NGRP= 460(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3393(MAXA= 36000) NBOND= 2845(MAXB= 36000) NTHETA= 3636(MAXT= 36000) NGRP= 676(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 2988(MAXA= 36000) NBOND= 2575(MAXB= 36000) NTHETA= 3501(MAXT= 36000) NGRP= 541(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3636(MAXA= 36000) NBOND= 3007(MAXB= 36000) NTHETA= 3717(MAXT= 36000) NGRP= 757(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3075(MAXA= 36000) NBOND= 2633(MAXB= 36000) NTHETA= 3530(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3723(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3075(MAXA= 36000) NBOND= 2633(MAXB= 36000) NTHETA= 3530(MAXT= 36000) NGRP= 570(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3723(MAXA= 36000) NBOND= 3065(MAXB= 36000) NTHETA= 3746(MAXT= 36000) NGRP= 786(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3255(MAXA= 36000) NBOND= 2753(MAXB= 36000) NTHETA= 3590(MAXT= 36000) NGRP= 630(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3903(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 846(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3288(MAXA= 36000) NBOND= 2775(MAXB= 36000) NTHETA= 3601(MAXT= 36000) NGRP= 641(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 3936(MAXA= 36000) NBOND= 3207(MAXB= 36000) NTHETA= 3817(MAXT= 36000) NGRP= 857(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3519(MAXA= 36000) NBOND= 2929(MAXB= 36000) NTHETA= 3678(MAXT= 36000) NGRP= 718(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4167(MAXA= 36000) NBOND= 3361(MAXB= 36000) NTHETA= 3894(MAXT= 36000) NGRP= 934(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3546(MAXA= 36000) NBOND= 2947(MAXB= 36000) NTHETA= 3687(MAXT= 36000) NGRP= 727(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4194(MAXA= 36000) NBOND= 3379(MAXB= 36000) NTHETA= 3903(MAXT= 36000) NGRP= 943(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3738(MAXA= 36000) NBOND= 3075(MAXB= 36000) NTHETA= 3751(MAXT= 36000) NGRP= 791(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4386(MAXA= 36000) NBOND= 3507(MAXB= 36000) NTHETA= 3967(MAXT= 36000) NGRP= 1007(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 3903(MAXA= 36000) NBOND= 3185(MAXB= 36000) NTHETA= 3806(MAXT= 36000) NGRP= 846(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4551(MAXA= 36000) NBOND= 3617(MAXB= 36000) NTHETA= 4022(MAXT= 36000) NGRP= 1062(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4149(MAXA= 36000) NBOND= 3349(MAXB= 36000) NTHETA= 3888(MAXT= 36000) NGRP= 928(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4797(MAXA= 36000) NBOND= 3781(MAXB= 36000) NTHETA= 4104(MAXT= 36000) NGRP= 1144(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4176(MAXA= 36000) NBOND= 3367(MAXB= 36000) NTHETA= 3897(MAXT= 36000) NGRP= 937(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4824(MAXA= 36000) NBOND= 3799(MAXB= 36000) NTHETA= 4113(MAXT= 36000) NGRP= 1153(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4188(MAXA= 36000) NBOND= 3375(MAXB= 36000) NTHETA= 3901(MAXT= 36000) NGRP= 941(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4836(MAXA= 36000) NBOND= 3807(MAXB= 36000) NTHETA= 4117(MAXT= 36000) NGRP= 1157(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4308(MAXA= 36000) NBOND= 3455(MAXB= 36000) NTHETA= 3941(MAXT= 36000) NGRP= 981(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4956(MAXA= 36000) NBOND= 3887(MAXB= 36000) NTHETA= 4157(MAXT= 36000) NGRP= 1197(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4317(MAXA= 36000) NBOND= 3461(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 984(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4965(MAXA= 36000) NBOND= 3893(MAXB= 36000) NTHETA= 4160(MAXT= 36000) NGRP= 1200(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4317(MAXA= 36000) NBOND= 3461(MAXB= 36000) NTHETA= 3944(MAXT= 36000) NGRP= 984(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4965(MAXA= 36000) NBOND= 3893(MAXB= 36000) NTHETA= 4160(MAXT= 36000) NGRP= 1200(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4323(MAXA= 36000) NBOND= 3465(MAXB= 36000) NTHETA= 3946(MAXT= 36000) NGRP= 986(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4971(MAXA= 36000) NBOND= 3897(MAXB= 36000) NTHETA= 4162(MAXT= 36000) NGRP= 1202(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4326(MAXA= 36000) NBOND= 3467(MAXB= 36000) NTHETA= 3947(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4974(MAXA= 36000) NBOND= 3899(MAXB= 36000) NTHETA= 4163(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4326(MAXA= 36000) NBOND= 3467(MAXB= 36000) NTHETA= 3947(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4974(MAXA= 36000) NBOND= 3899(MAXB= 36000) NTHETA= 4163(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4326(MAXA= 36000) NBOND= 3467(MAXB= 36000) NTHETA= 3947(MAXT= 36000) NGRP= 987(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 4974(MAXA= 36000) NBOND= 3899(MAXB= 36000) NTHETA= 4163(MAXT= 36000) NGRP= 1203(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4455(MAXA= 36000) NBOND= 3553(MAXB= 36000) NTHETA= 3990(MAXT= 36000) NGRP= 1030(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5103(MAXA= 36000) NBOND= 3985(MAXB= 36000) NTHETA= 4206(MAXT= 36000) NGRP= 1246(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4629(MAXA= 36000) NBOND= 3669(MAXB= 36000) NTHETA= 4048(MAXT= 36000) NGRP= 1088(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5277(MAXA= 36000) NBOND= 4101(MAXB= 36000) NTHETA= 4264(MAXT= 36000) NGRP= 1304(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4653(MAXA= 36000) NBOND= 3685(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5301(MAXA= 36000) NBOND= 4117(MAXB= 36000) NTHETA= 4272(MAXT= 36000) NGRP= 1312(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4653(MAXA= 36000) NBOND= 3685(MAXB= 36000) NTHETA= 4056(MAXT= 36000) NGRP= 1096(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5301(MAXA= 36000) NBOND= 4117(MAXB= 36000) NTHETA= 4272(MAXT= 36000) NGRP= 1312(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4743(MAXA= 36000) NBOND= 3745(MAXB= 36000) NTHETA= 4086(MAXT= 36000) NGRP= 1126(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5391(MAXA= 36000) NBOND= 4177(MAXB= 36000) NTHETA= 4302(MAXT= 36000) NGRP= 1342(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4926(MAXA= 36000) NBOND= 3867(MAXB= 36000) NTHETA= 4147(MAXT= 36000) NGRP= 1187(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5574(MAXA= 36000) NBOND= 4299(MAXB= 36000) NTHETA= 4363(MAXT= 36000) NGRP= 1403(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4947(MAXA= 36000) NBOND= 3881(MAXB= 36000) NTHETA= 4154(MAXT= 36000) NGRP= 1194(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5595(MAXA= 36000) NBOND= 4313(MAXB= 36000) NTHETA= 4370(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4947(MAXA= 36000) NBOND= 3881(MAXB= 36000) NTHETA= 4154(MAXT= 36000) NGRP= 1194(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5595(MAXA= 36000) NBOND= 4313(MAXB= 36000) NTHETA= 4370(MAXT= 36000) NGRP= 1410(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4950(MAXA= 36000) NBOND= 3883(MAXB= 36000) NTHETA= 4155(MAXT= 36000) NGRP= 1195(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5598(MAXA= 36000) NBOND= 4315(MAXB= 36000) NTHETA= 4371(MAXT= 36000) NGRP= 1411(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4989(MAXA= 36000) NBOND= 3909(MAXB= 36000) NTHETA= 4168(MAXT= 36000) NGRP= 1208(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5637(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4384(MAXT= 36000) NGRP= 1424(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4989(MAXA= 36000) NBOND= 3909(MAXB= 36000) NTHETA= 4168(MAXT= 36000) NGRP= 1208(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) SEGMNT: sequence read from coordinate file SEGMNT: 216 residues were inserted into segment " " XPLOR: current counts (number in parenthesis is maximum) NATOM= 5637(MAXA= 36000) NBOND= 4341(MAXB= 36000) NTHETA= 4384(MAXT= 36000) NGRP= 1424(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) XPLOR: current counts (number in parenthesis is maximum) NATOM= 4989(MAXA= 36000) NBOND= 3909(MAXB= 36000) NTHETA= 4168(MAXT= 36000) NGRP= 1208(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) VECTOR: minimum of selected elements = 1678.000000 SCRATC-warning: STORe selections erased. XPLOR: current counts (number in parenthesis is maximum) NATOM= 4989(MAXA= 36000) NBOND= 3909(MAXB= 36000) NTHETA= 4168(MAXT= 36000) NGRP= 1208(MAXGRP= 36000) NPHI= 2502(MAXP= 60000) NIMPHI= 926(MAXIMP= 24000) NDON= 184(MAXPAD= 10000) NACC= 155(MAXPAD= 10000) NNB= 648(MAXNB= 30000) X-PLOR>vector do (segid = " ") (segid "PROT") SELRPN: 1677 atoms have been selected out of 4989 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/at1g16640/9valid/7e/input/1xxx_noe.tbl opened. NOE>! Converted from temp.all (AQUA version 3.2) NOE> NOE>assign (resid 4 and name HA ) (resid 5 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 5 and name HA2 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 5 and name HA1 ) (resid 6 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HB ) (resid 8 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HN ) (resid 8 and name HB2 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HA ) (resid 9 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HN ) (resid 8 and name HB1 ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 9 and name HB1 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 10 and name HA ) (resid 83 and name HA ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 10 and name HA ) (resid 11 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 82 and name HA ) (resid 83 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HN ) (resid 24 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 11 and name HN ) (resid 11 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 11 and name HN ) (resid 11 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 12 and name HA ) (resid 13 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HA ) (resid 78 and name HA ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HA ) (resid 15 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HB ) (resid 17 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HA ) (resid 71 and name HB ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 16 and name HB1 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 16 and name HB2 ) (resid 17 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 16 and name HN ) (resid 16 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 16 and name HN ) (resid 16 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 15 and name HB# ) (resid 17 and name HN ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 15 and name HA ) (resid 17 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HN ) (resid 17 and name HB2 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HN ) (resid 17 and name HB1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HB1 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 18 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 20 and name HN ) (resid 20 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 20 and name HN ) (resid 20 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 23 and name HA ) (resid 24 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 23 and name HA ) (resid 63 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 23 and name HN ) (resid 23 and name HB2 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 23 and name HN ) (resid 23 and name HB1 ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 28 and name HN ) (resid 28 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 28 and name HN ) (resid 28 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 30 and name HA ) (resid 31 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 31 and name HN ) (resid 31 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 31 and name HN ) (resid 31 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 35 and name HB2 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 37 and name HB1 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 39 and name HA ) (resid 40 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 38 and name HB ) (resid 39 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 38 and name HN ) (resid 38 and name HB ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HA ) (resid 51 and name HA ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HN ) (resid 41 and name HB2 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HB2 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HN ) (resid 41 and name HB1 ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HB1 ) (resid 42 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HB2 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 43 and name HB2 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 43 and name HB1 ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 48 and name HA ) (resid 49 and name HN ) 0.000 0.000 3.020 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 48 and name HB1 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 86 and name HB1 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HB2 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 51 and name HA ) (resid 52 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 51 and name HB ) (resid 52 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HA ) (resid 53 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 53 and name HN ) (resid 53 and name HB1 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 53 and name HN ) (resid 53 and name HB2 ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HB1 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 55 and name HB1 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HB2 ) (resid 56 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 56 and name HA ) (resid 57 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 56 and name HN ) (resid 56 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 56 and name HB2 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 56 and name HN ) (resid 56 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 56 and name HB1 ) (resid 57 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 59 and name HB2 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 59 and name HB1 ) (resid 60 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 60 and name HN ) (resid 60 and name HB2 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 61 and name HN ) (resid 61 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 62 and name HA ) (resid 63 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 23 and name HA ) (resid 62 and name HA ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 65 and name HA ) (resid 68 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 66 and name HA1 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 66 and name HA2 ) (resid 68 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HN ) (resid 67 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HB# ) (resid 72 and name HN ) 0.000 0.000 5.970 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HB1 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 71 and name HB ) (resid 72 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HA ) (resid 72 and name HB# ) 0.000 0.000 4.700 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 73 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 75 and name HB1 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 75 and name HN ) (resid 75 and name HB1 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 75 and name HN ) (resid 75 and name HB2 ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 75 and name HB2 ) (resid 76 and name HN ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 76 and name HB2 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 76 and name HB1 ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 76 and name HN ) (resid 76 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 80 and name HA ) (resid 81 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 82 and name HN ) (resid 82 and name HB1 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 82 and name HB1 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 33 and name HB1 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 83 and name HA ) (resid 84 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 84 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 85 and name HN ) (resid 85 and name HB ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 89 and name HB1 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 92 and name HA ) (resid 93 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 92 and name HB2 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 93 and name HB1 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 93 and name HN ) (resid 93 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 93 and name HN ) (resid 93 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 93 and name HA ) (resid 94 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 93 and name HA ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 93 and name HB2 ) (resid 94 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 94 and name HN ) (resid 94 and name HB ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 94 and name HB ) (resid 95 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 96 and name HN ) (resid 96 and name HB ) 0.000 0.000 3.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 46 and name HN ) (resid 46 and name HB2 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 37 and name HA ) (resid 38 and name HN ) 0.000 0.000 2.960 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 11 and name HA ) (resid 11 and name HD# ) 0.000 0.000 5.760 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 11 and name HA ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 11 and name HB2 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 11 and name HB1 ) (resid 11 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 72 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 17 and name HA ) (resid 17 and name HD# ) 0.000 0.000 5.690 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 17 and name HA ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 17 and name HB2 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 17 and name HB1 ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 20 and name HA ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 20 and name HB2 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 20 and name HB1 ) (resid 20 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 6 and name HG# ) (resid 7 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 80 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HG# ) (resid 9 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 10 and name HN ) (resid 10 and name HG1 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 10 and name HG1 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 11 and name HB2 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 11 and name HB1 ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 11 and name HN ) (resid 12 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 14 and name HG11 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HN ) (resid 17 and name HG1 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HG1 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 21 and name HB2 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 21 and name HB1 ) (resid 64 and name HA ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 21 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 21 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HB1 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HB2 ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 11 and name HE# ) (resid 22 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HG ) (resid 67 and name HH2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 23 and name HA ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 23 and name HG1 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD1 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HN ) (resid 24 and name HG12 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HN ) (resid 24 and name HG11 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HA ) (resid 26 and name HG ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HN ) (resid 26 and name HG ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 28 and name HA ) (resid 31 and name HD# ) 0.000 0.000 5.840 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 29 and name HB# ) (resid 32 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD2 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 32 and name HB# ) (resid 33 and name HD1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 38 and name HG12 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 38 and name HG11 ) (resid 39 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 38 and name HN ) (resid 38 and name HG11 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HB2 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HG ) (resid 44 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 43 and name HG ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 48 and name HG2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 48 and name HN ) (resid 48 and name HG2 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 48 and name HG1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 48 and name HN ) (resid 48 and name HG1 ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 48 and name HA ) (resid 48 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 48 and name HD2 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 48 and name HA ) (resid 48 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HG ) (resid 49 and name HB# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 53 and name HB1 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 53 and name HB2 ) (resid 65 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 53 and name HA ) (resid 53 and name HD# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 54 and name HA ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG2 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HN ) (resid 54 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG1 ) (resid 55 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HN ) (resid 54 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HB1 ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 55 and name HA ) (resid 55 and name HD1 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HA ) (resid 55 and name HD2 ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HN ) (resid 17 and name HG2 ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HG# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 55 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 56 and name HN ) (resid 56 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 56 and name HN ) (resid 56 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE2 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 33 and name HD2 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 59 and name HG# ) (resid 60 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 63 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 60 and name HN ) (resid 60 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 24 and name HN ) (resid 61 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HB# ) (resid 72 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 20 and name HA ) (resid 68 and name HB# ) 0.000 0.000 6.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 20 and name HA ) (resid 68 and name HG1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG1 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 20 and name HA ) (resid 68 and name HG2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HG2 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HN ) (resid 68 and name HG2 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB1 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HA ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 72 and name HA ) (resid 72 and name HG1 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 72 and name HA ) (resid 72 and name HG2 ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 72 and name HN ) (resid 72 and name HG1 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 72 and name HN ) (resid 72 and name HG2 ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 70 and name HD# ) (resid 74 and name HB2 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 71 and name HA ) (resid 76 and name HG ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 70 and name HE# ) (resid 76 and name HG ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 77 and name HG# ) (resid 78 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 77 and name HG# ) (resid 80 and name HG# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 77 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 80 and name HN ) (resid 80 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 80 and name HG# ) (resid 81 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 82 and name HN ) (resid 82 and name HG ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 84 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 9 and name HN ) (resid 84 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 84 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 85 and name HN ) (resid 85 and name HG11 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HA ) (resid 92 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HA ) (resid 92 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 85 and name HB ) (resid 93 and name HB1 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 85 and name HB ) (resid 93 and name HB2 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HG ) (resid 93 and name HA ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 84 and name HE# ) (resid 94 and name HB ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 83 and name HB1 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 83 and name HB2 ) (resid 95 and name HB ) 0.000 0.000 5.340 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 95 and name HN ) (resid 95 and name HG12 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG11 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 96 and name HN ) (resid 96 and name HG1# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 36 and name HB2 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 36 and name HB1 ) (resid 37 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HA ) (resid 14 and name HD1# ) 0.000 0.000 4.640 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 22 and name HA ) (resid 22 and name HD2# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 22 and name HA ) (resid 22 and name HD1# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 63 and name HA ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 24 and name HA ) (resid 24 and name HD1# ) 0.000 0.000 4.850 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 39 and name HG2# ) (resid 40 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HA ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 8 and name HB2 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB1 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG2# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HD# ) 0.000 0.000 8.110 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG1# ) (resid 31 and name HE# ) 0.000 0.000 8.660 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG1# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HB1 ) (resid 85 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 10 and name HE# ) (resid 83 and name HA ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 10 and name HE# ) (resid 97 and name HE# ) 0.000 0.000 8.100 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 14 and name HG2# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HE# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HA ) 0.000 0.000 5.690 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HG2# ) (resid 16 and name HN ) 0.000 0.000 5.010 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HG2# ) (resid 15 and name HN ) 0.000 0.000 4.920 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HD1# ) (resid 78 and name HB# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HE# ) 0.000 0.000 7.280 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 14 and name HD1# ) (resid 17 and name HN ) 0.000 0.000 5.910 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD1# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD1# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD2# ) 0.000 0.000 6.500 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD2# ) 0.000 0.000 7.370 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD1# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD1# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.470 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD2# ) (resid 67 and name HZ2 ) 0.000 0.000 5.720 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD2# ) (resid 23 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD2 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HG ) 0.000 0.000 4.610 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HD# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 9 and name HE# ) (resid 24 and name HD1# ) 0.000 0.000 7.660 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 24 and name HD1# ) (resid 32 and name HE# ) 0.000 0.000 6.820 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 24 and name HN ) (resid 24 and name HD1# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 24 and name HD1# ) (resid 63 and name HN ) 0.000 0.000 6.000 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD1 ) 0.000 0.000 4.880 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD1# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD1# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB1 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB2 ) 0.000 0.000 6.160 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 37 and name HD1 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HB2 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HB1 ) (resid 54 and name HE# ) 0.000 0.000 5.940 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG1# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 38 and name HG2# ) (resid 38 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HG# ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 38 and name HA ) (resid 38 and name HD1# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 38 and name HD1# ) (resid 55 and name HA ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 38 and name HD1# ) (resid 39 and name HN ) 0.000 0.000 6.370 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 38 and name HN ) (resid 38 and name HD1# ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HD# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HA ) 0.000 0.000 4.420 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HB2 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 41 and name HB1 ) (resid 91 and name HG2# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG2# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HA ) (resid 42 and name HD1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD1# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG2# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HA ) (resid 42 and name HD2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB2 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD2# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD2# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD2# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HA ) (resid 43 and name HD1# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 43 and name HA ) (resid 43 and name HD2# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD1# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD1# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 43 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD1# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HE# ) 0.000 0.000 8.290 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD2# ) (resid 93 and name HD# ) 0.000 0.000 8.670 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 43 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD2# ) (resid 50 and name HN ) 0.000 0.000 6.060 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD2# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD1# ) (resid 49 and name HB# ) 0.000 0.000 6.130 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 41 and name HA ) (resid 51 and name HG2# ) 0.000 0.000 5.780 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 40 and name HN ) (resid 51 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG1# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG2# ) (resid 53 and name HN ) 0.000 0.000 5.320 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HE3 ) 0.000 0.000 5.290 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG2# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HG ) (resid 52 and name HG2# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HA ) 0.000 0.000 5.440 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HB1 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HG ) (resid 52 and name HG1# ) 0.000 0.000 5.470 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD1# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG1# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 52 and name HB ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 52 and name HB ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HG2 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 32 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HD2 ) (resid 54 and name HE# ) 0.000 0.000 5.570 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HA ) (resid 54 and name HE# ) 0.000 0.000 6.190 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HA ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 4.890 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD2# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 36 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 6.880 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HN ) (resid 54 and name HE# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HE# ) (resid 56 and name HN ) 0.000 0.000 6.430 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HE# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HB1 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 55 and name HB2 ) (resid 64 and name HG2# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG2# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG2# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD2# ) (resid 59 and name HB2 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG2# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG1# ) 0.000 0.000 7.430 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 5.880 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 56 and name HA ) (resid 61 and name HG2# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG1 ) (resid 61 and name HG1# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 56 and name HA ) (resid 61 and name HG1# ) 0.000 0.000 6.030 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG2# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG2# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG2# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 61 and name HG2# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 61 and name HG2# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 61 and name HG1# ) (resid 62 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 61 and name HG1# ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG1 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 63 and name HA ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 63 and name HN ) (resid 63 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 64 and name HG2# ) (resid 65 and name HN ) 0.000 0.000 5.540 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 64 and name HG2# ) 0.000 0.000 6.250 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 65 and name HG1# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 65 and name HG2# ) (resid 68 and name HN ) 0.000 0.000 6.310 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG2# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 68 and name HB# ) (resid 71 and name HG1# ) 0.000 0.000 7.400 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 68 and name HA ) (resid 71 and name HG1# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 68 and name HA ) (resid 71 and name HG2# ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 71 and name HG1# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 71 and name HG2# ) (resid 72 and name HN ) 0.000 0.000 5.600 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 74 and name HB1 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD2# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD2# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 71 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HA ) (resid 76 and name HD2# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 6.780 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD1# ) (resid 82 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD1# ) (resid 80 and name HG# ) 0.000 0.000 7.400 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 71 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HA ) (resid 76 and name HD1# ) 0.000 0.000 5.880 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HN ) (resid 76 and name HD1# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD1# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD1# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD1# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD2# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 8 and name HG# ) (resid 85 and name HG2# ) 0.000 0.000 5.110 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 85 and name HG2# ) (resid 85 and name HD1# ) 0.000 0.000 4.460 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HD# ) 0.000 0.000 7.180 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 85 and name HN ) (resid 85 and name HD1# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 43 and name HG ) (resid 91 and name HG2# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 41 and name HN ) (resid 91 and name HG2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB1 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG2# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG2# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG1 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 95 and name HG2# ) (resid 96 and name HN ) 0.000 0.000 5.230 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 45 and name HD# ) (resid 95 and name HD1# ) 0.000 0.000 8.670 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 95 and name HD1# ) (resid 96 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 95 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 96 and name HB ) (resid 96 and name HD1# ) 0.000 0.000 3.710 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 82 and name HD2# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 82 and name HD1# ) (resid 96 and name HD1# ) 0.000 0.000 7.560 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 74 and name HB2 ) (resid 96 and name HD1# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 74 and name HA ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 70 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 8.650 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 70 and name HE# ) (resid 96 and name HD1# ) 0.000 0.000 8.220 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 96 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 5.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG1# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HG1 ) (resid 54 and name HE# ) 0.000 0.000 5.230 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HD2 ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG1# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG2# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 2 and name HA ) (resid 3 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 4 and name HN ) (resid 5 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 3 and name HA ) (resid 4 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 4 and name HN ) (resid 4 and name HB ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 3 and name HA ) (resid 5 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 4 and name HB ) (resid 5 and name HN ) 0.000 0.000 3.240 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 6 and name HA ) (resid 7 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HN ) (resid 8 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HA ) (resid 8 and name HN ) 0.000 0.000 2.900 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 9 and name HN ) (resid 86 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 9 and name HN ) (resid 85 and name HA ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 9 and name HA ) (resid 10 and name HN ) 0.000 0.000 3.420 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 9 and name HB2 ) (resid 10 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 91 and name HA ) (resid 92 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 13 and name HN ) (resid 14 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 13 and name HN ) (resid 81 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 13 and name HN ) (resid 13 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 13 and name HN ) (resid 13 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 13 and name HA ) (resid 14 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 14 and name HB ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 15 and name HN ) (resid 16 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 15 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 15 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 15 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HB ) (resid 15 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 16 and name HN ) (resid 19 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HN ) (resid 91 and name HA ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HA ) (resid 16 and name HN ) 0.000 0.000 4.690 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HN ) (resid 18 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 16 and name HN ) (resid 17 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 16 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 18 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 15 and name HB# ) (resid 18 and name HN ) 0.000 0.000 6.040 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 18 and name HN ) (resid 18 and name HB1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HB2 ) (resid 18 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 18 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HN ) (resid 19 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HA ) (resid 19 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 15 and name HA ) (resid 19 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 15 and name HB# ) (resid 19 and name HN ) 0.000 0.000 5.690 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 20 and name HN ) (resid 21 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HA ) (resid 20 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 18 and name HA ) (resid 21 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 20 and name HB2 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 20 and name HB1 ) (resid 21 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 23 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.940 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 64 and name HA ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HN ) (resid 63 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HN ) (resid 62 and name HA ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HN ) (resid 27 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 25 and name HA ) (resid 26 and name HN ) 0.000 0.000 3.080 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 27 and name HN ) (resid 29 and name HN ) 0.000 0.000 5.160 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 27 and name HN ) (resid 28 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 28 and name HN ) (resid 29 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HA ) (resid 28 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 25 and name HB2 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 25 and name HB1 ) (resid 28 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HA ) (resid 29 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HB# ) (resid 29 and name HN ) 0.000 0.000 6.250 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 31 and name HN ) (resid 32 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 33 and name HA ) (resid 34 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 36 and name HN ) (resid 36 and name HB2 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 36 and name HN ) (resid 36 and name HB1 ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 35 and name HB1 ) (resid 36 and name HN ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 38 and name HN ) (resid 39 and name HN ) 0.000 0.000 3.730 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 37 and name HB2 ) (resid 38 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 39 and name HN ) (resid 40 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HN ) (resid 41 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HN ) (resid 54 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 39 and name HB ) (resid 40 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HN ) (resid 42 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HA ) (resid 42 and name HN ) 0.000 0.000 3.170 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HA ) (resid 43 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB2 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB1 ) (resid 43 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 44 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 44 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HA ) (resid 44 and name HN ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HB1 ) (resid 44 and name HN ) 0.000 0.000 4.070 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 46 and name HN ) (resid 48 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 46 and name HN ) (resid 46 and name HB1 ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 48 and name HB2 ) (resid 49 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 49 and name HA ) (resid 50 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HN ) (resid 51 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HA ) (resid 51 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 51 and name HN ) (resid 51 and name HB ) 0.000 0.000 3.480 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HB1 ) (resid 51 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HN ) (resid 52 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HN ) (resid 52 and name HB ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HB ) (resid 53 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 39 and name HA ) (resid 54 and name HN ) 0.000 0.000 3.700 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 62 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 64 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HN ) (resid 55 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HA ) (resid 55 and name HN ) 0.000 0.000 3.390 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 55 and name HB2 ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 57 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 59 and name HN ) (resid 60 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 60 and name HB2 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 60 and name HB1 ) (resid 61 and name HN ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 58 and name HA2 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 58 and name HA1 ) (resid 60 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 60 and name HN ) (resid 60 and name HB1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HN ) (resid 92 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 64 and name HB ) (resid 65 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HA ) (resid 64 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 65 and name HN ) (resid 65 and name HB ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HN ) (resid 69 and name HN ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HA ) (resid 67 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HN ) (resid 67 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HN ) (resid 69 and name HN ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HN ) (resid 70 and name HN ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HN ) (resid 69 and name HB2 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HN ) (resid 69 and name HB1 ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HN ) (resid 72 and name HB# ) 0.000 0.000 5.850 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 75 and name HA ) (resid 76 and name HN ) 0.000 0.000 3.300 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HA ) (resid 72 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HN ) (resid 70 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 70 and name HN ) (resid 72 and name HN ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 70 and name HN ) (resid 71 and name HN ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 71 and name HN ) (resid 72 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 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 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 71 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 70 and name HN ) (resid 73 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 73 and name HN ) (resid 74 and name HN ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 75 and name HN ) (resid 76 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 74 and name HN ) (resid 75 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 76 and name HN ) (resid 77 and name HN ) 0.000 0.000 4.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 74 and name HN ) (resid 76 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HA ) (resid 70 and name HN ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HB2 ) (resid 70 and name HN ) 0.000 0.000 4.260 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HA ) (resid 71 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HA ) (resid 71 and name HN ) 0.000 0.000 3.890 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 71 and name HN ) (resid 71 and name HB ) 0.000 0.000 3.640 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 70 and name HA ) (resid 73 and name HN ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 72 and name HB# ) (resid 73 and name HN ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 74 and name HN ) (resid 74 and name HB2 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 72 and name HB# ) (resid 74 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 74 and name HN ) (resid 74 and name HB1 ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 72 and name HA ) (resid 75 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 76 and name HN ) (resid 76 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 76 and name HA ) (resid 77 and name HN ) 0.000 0.000 3.210 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 15 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.660 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 81 and name HN ) (resid 97 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 79 and name HN ) (resid 80 and name HN ) 0.000 0.000 3.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 77 and name HN ) (resid 78 and name HN ) 0.000 0.000 4.760 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 77 and name HA ) (resid 78 and name HN ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 15 and name HA ) (resid 78 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 77 and name HB2 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 77 and name HB1 ) (resid 78 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 81 and name HN ) (resid 96 and name HA ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 80 and name HB# ) (resid 81 and name HN ) 0.000 0.000 5.320 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 82 and name HN ) (resid 83 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 11 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 81 and name HN ) (resid 82 and name HN ) 0.000 0.000 4.570 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 82 and name HN ) (resid 82 and name HB2 ) 0.000 0.000 4.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 82 and name HB2 ) (resid 83 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 10 and name HA ) (resid 84 and name HN ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 84 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 91 and name HN ) (resid 91 and name HB ) 0.000 0.000 3.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 94 and name HA ) (resid 95 and name HN ) 0.000 0.000 3.520 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HA ) (resid 86 and name HN ) 0.000 0.000 4.350 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 86 and name HN ) (resid 87 and name HN ) 0.000 0.000 4.480 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 86 and name HB2 ) (resid 87 and name HN ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 89 and name HN ) (resid 91 and name HN ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 89 and name HN ) (resid 89 and name HB2 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 89 and name HN ) (resid 89 and name HB1 ) 0.000 0.000 3.550 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 89 and name HN ) (resid 90 and name HN ) 0.000 0.000 3.950 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 90 and name HN ) (resid 91 and name HN ) 0.000 0.000 3.670 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 89 and name HB2 ) (resid 90 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 89 and name HB2 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 89 and name HB1 ) (resid 91 and name HN ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 93 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 92 and name HB1 ) (resid 93 and name HN ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 94 and name HN ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 83 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 95 and name HN ) (resid 95 and name HB ) 0.000 0.000 3.760 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 94 and name HN ) (resid 95 and name HN ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 100 and name HA ) (resid 101 and name HN ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 95 and name HA ) (resid 96 and name HN ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 96 and name HB ) (resid 97 and name HN ) 0.000 0.000 4.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 33 and name HB2 ) (resid 34 and name HN ) 0.000 0.000 3.360 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 56 and name HN ) (resid 57 and name HN ) 0.000 0.000 4.170 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 48 and name HN ) (resid 49 and name HN ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 18 and name HN ) (resid 18 and name HB2 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 21 and name HB2 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 21 and name HB1 ) (resid 22 and name HN ) 0.000 0.000 3.860 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 6 and name HN ) (resid 6 and name HG# ) 0.000 0.000 5.200 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 6 and name HG# ) (resid 8 and name HN ) 0.000 0.000 6.350 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE21 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HB2 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HB1 ) (resid 8 and name HE22 ) 0.000 0.000 5.280 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 9 and name HN ) (resid 84 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 10 and name HN ) (resid 10 and name HG2 ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 9 and name HE# ) (resid 11 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 10 and name HG2 ) (resid 11 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 11 and name HN ) (resid 11 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 14 and name HG12 ) 0.000 0.000 5.220 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 15 and name HN ) (resid 78 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 16 and name HN ) (resid 16 and name HG# ) 0.000 0.000 5.970 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 17 and name HN ) (resid 17 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 16 and name HG# ) (resid 17 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HE# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 16 and name HG# ) (resid 18 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HG2 ) (resid 18 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 20 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 21 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 67 and name HD1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 63 and name HB2 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 63 and name HB1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 22 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 23 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 22 and name HG ) (resid 23 and name HN ) 0.000 0.000 5.440 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HN ) (resid 62 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 23 and name HG2 ) (resid 24 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HG ) (resid 27 and name HN ) 0.000 0.000 5.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 28 and name HD# ) (resid 29 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 31 and name HN ) (resid 31 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 31 and name HD# ) (resid 32 and name HN ) 0.000 0.000 7.640 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 38 and name HN ) (resid 38 and name HG12 ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HN ) (resid 52 and name HB ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HN ) (resid 42 and name HG ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.640 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 44 and name HN ) (resid 93 and name HE# ) 0.000 0.000 7.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 44 and name HN ) (resid 49 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 48 and name HD1 ) (resid 49 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HE1 ) (resid 70 and name HA ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 53 and name HD# ) (resid 54 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 62 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 63 and name HG ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 36 and name HE# ) (resid 56 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 60 and name HD# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 60 and name HN ) (resid 60 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 21 and name HN ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HN ) (resid 92 and name HD# ) 0.000 0.000 7.620 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 24 and name HB ) (resid 63 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 18 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 21 and name HA ) (resid 67 and name HE1 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HN ) (resid 68 and name HG1 ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HG1 ) (resid 69 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HA ) (resid 69 and name HD21 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HA ) (resid 69 and name HD22 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 70 and name HD# ) (resid 74 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 70 and name HD# ) (resid 71 and name HN ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 76 and name HN ) (resid 76 and name HG ) 0.000 0.000 4.420 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 77 and name HN ) (resid 77 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 15 and name HB# ) (resid 78 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 77 and name HG# ) (resid 80 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 10 and name HB# ) (resid 84 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 85 and name HN ) (resid 85 and name HG12 ) 0.000 0.000 4.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HG# ) (resid 86 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 90 and name HB2 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 90 and name HB1 ) (resid 90 and name HE ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 90 and name HN ) (resid 90 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 90 and name HG# ) (resid 91 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 85 and name HB ) (resid 93 and name HN ) 0.000 0.000 5.040 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 93 and name HE# ) (resid 94 and name HN ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 95 and name HN ) (resid 95 and name HG11 ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HE1 ) (resid 73 and name HN ) 0.000 0.000 5.500 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 2 and name HB# ) (resid 4 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 4 and name HG2# ) (resid 5 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG2# ) (resid 8 and name HN ) 0.000 0.000 5.810 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HN ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 8 and name HE21 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 8 and name HE22 ) (resid 85 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 91 and name HG2# ) (resid 92 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 13 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 13 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 14 and name HD1# ) 0.000 0.000 5.320 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 14 and name HD1# ) (resid 15 and name HN ) 0.000 0.000 5.780 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HD1# ) (resid 16 and name HN ) 0.000 0.000 6.500 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HN ) 0.000 0.000 4.330 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 14 and name HG2# ) (resid 18 and name HN ) 0.000 0.000 5.750 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 22 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 22 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD22 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 34 and name HB# ) (resid 36 and name HN ) 0.000 0.000 6.030 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 38 and name HN ) (resid 38 and name HG2# ) 0.000 0.000 4.730 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 38 and name HG2# ) (resid 39 and name HN ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD2# ) (resid 44 and name HN ) 0.000 0.000 5.410 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 51 and name HG2# ) (resid 52 and name HN ) 0.000 0.000 4.540 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 39 and name HG2# ) (resid 54 and name HN ) 0.000 0.000 5.940 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HE# ) (resid 55 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HD1# ) (resid 62 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD2# ) (resid 60 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 63 and name HN ) (resid 63 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG2# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG1# ) (resid 41 and name HN ) 0.000 0.000 5.570 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 63 and name HD1# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 63 and name HD2# ) (resid 64 and name HN ) 0.000 0.000 6.530 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG1# ) (resid 67 and name HN ) 0.000 0.000 5.660 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 74 and name HN ) (resid 96 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HN ) (resid 76 and name HD2# ) 0.000 0.000 5.290 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 81 and name HN ) (resid 96 and name HG2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 82 and name HN ) (resid 82 and name HD1# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 82 and name HN ) (resid 82 and name HD2# ) 0.000 0.000 6.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 83 and name HN ) (resid 95 and name HD1# ) 0.000 0.000 6.280 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 85 and name HG2# ) (resid 86 and name HN ) 0.000 0.000 4.480 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 96 and name HG2# ) (resid 97 and name HN ) 0.000 0.000 6.250 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB2 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HA ) (resid 50 and name HD1 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HD1 ) (resid 70 and name HD# ) 0.000 0.000 7.060 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HA ) 0.000 0.000 4.230 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HE# ) 0.000 0.000 6.780 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 50 and name HE3 ) (resid 70 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB2 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB1 ) (resid 50 and name HE3 ) 0.000 0.000 4.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HN ) (resid 50 and name HE3 ) 0.000 0.000 3.330 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HN ) (resid 50 and name HD1 ) 0.000 0.000 4.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HB1 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HB2 ) (resid 67 and name HD1 ) 0.000 0.000 3.610 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 20 and name HA ) (resid 67 and name HD1 ) 0.000 0.000 4.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HH2 ) (resid 70 and name HD# ) 0.000 0.000 7.030 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 67 and name HA ) (resid 67 and name HE3 ) 0.000 0.000 3.140 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HD1 ) (resid 68 and name HN ) 0.000 0.000 4.200 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HG ) (resid 93 and name HD# ) 0.000 0.000 6.650 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 85 and name HB ) (resid 93 and name HD# ) 0.000 0.000 6.930 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HG ) (resid 93 and name HE# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 44 and name HN ) (resid 93 and name HD# ) 0.000 0.000 7.170 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 93 and name HD# ) (resid 94 and name HN ) 0.000 0.000 7.330 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 80 and name HA ) (resid 97 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 97 and name HD# ) (resid 98 and name HN ) 0.000 0.000 6.900 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 83 and name HN ) (resid 97 and name HE# ) 0.000 0.000 6.670 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 83 and name HA ) (resid 97 and name HE# ) 0.000 0.000 6.520 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 83 and name HB2 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 83 and name HB1 ) (resid 97 and name HE# ) 0.000 0.000 5.710 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 84 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 8.780 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HA ) (resid 92 and name HD# ) 0.000 0.000 6.350 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB2 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB1 ) (resid 92 and name HD# ) 0.000 0.000 7.000 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 92 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.070 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG12 ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 81 and name HA ) (resid 97 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 31 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.900 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 28 and name HA ) (resid 31 and name HE# ) 0.000 0.000 5.830 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 28 and name HN ) (resid 31 and name HD# ) 0.000 0.000 7.080 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 9 and name HE# ) (resid 32 and name HD# ) 0.000 0.000 9.590 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 29 and name HA ) (resid 32 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD2 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD1 ) 0.000 0.000 6.510 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 29 and name HA ) (resid 32 and name HE# ) 0.000 0.000 5.730 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 18 and name HB2 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HB ) 0.000 0.000 4.320 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 18 and name HB1 ) (resid 67 and name HZ2 ) 0.000 0.000 4.510 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD1 ) 0.000 0.000 7.620 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 9 and name HE# ) (resid 32 and name HE# ) 0.000 0.000 9.220 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 28 and name HD# ) (resid 31 and name HD# ) 0.000 0.000 8.680 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 84 and name HD# ) (resid 92 and name HN ) 0.000 0.000 6.910 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 9 and name HD# ) (resid 10 and name HN ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HZ3 ) 0.000 0.000 5.190 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD1# ) (resid 67 and name HE3 ) 0.000 0.000 5.160 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD2# ) 0.000 0.000 6.160 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD1# ) 0.000 0.000 5.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD2# ) 0.000 0.000 4.920 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 85 and name HG2# ) (resid 93 and name HE# ) 0.000 0.000 7.050 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG1# ) (resid 92 and name HD# ) 0.000 0.000 7.040 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HD# ) 0.000 0.000 7.750 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 45 and name HE# ) (resid 95 and name HD1# ) 0.000 0.000 6.950 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG2# ) 0.000 0.000 7.520 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG1# ) 0.000 0.000 8.430 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 32 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 7.190 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG2# ) (resid 32 and name HE# ) 0.000 0.000 6.670 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG1# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 32 and name HE# ) (resid 54 and name HE# ) 0.000 0.000 6.700 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HD# ) 0.000 0.000 6.480 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 9 and name HE# ) (resid 24 and name HG2# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 8.650 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD1# ) (resid 84 and name HE# ) 0.000 0.000 7.840 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 5 and name HA# ) (resid 6 and name HN ) 0.000 0.000 3.110 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HN ) (resid 86 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 7 and name HN ) (resid 88 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG# ) (resid 8 and name HN ) 0.000 0.000 5.180 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG# ) (resid 31 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG# ) (resid 31 and name HD# ) 0.000 0.000 7.500 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG# ) (resid 31 and name HE# ) 0.000 0.000 7.770 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG# ) (resid 86 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG# ) (resid 86 and name HB# ) 0.000 0.000 6.090 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG1# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG2# ) (resid 86 and name HB2 ) 0.000 0.000 7.380 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG# ) (resid 87 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG# ) (resid 88 and name HA ) 0.000 0.000 7.220 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG# ) (resid 88 and name HG# ) 0.000 0.000 6.550 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG1# ) (resid 88 and name HG2 ) 0.000 0.000 8.250 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG# ) (resid 88 and name HD# ) 0.000 0.000 5.920 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 7 and name HG# ) (resid 89 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HN ) (resid 8 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 8 and name HB# ) (resid 85 and name HA ) 0.000 0.000 6.100 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 8 and name HB# ) (resid 85 and name HG2# ) 0.000 0.000 5.470 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 8 and name HE2# ) (resid 85 and name HG1# ) 0.000 0.000 7.240 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 9 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 9 and name HN ) (resid 84 and name HB# ) 0.000 0.000 4.790 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 9 and name HD# ) (resid 25 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 9 and name HE# ) (resid 25 and name HD# ) 0.000 0.000 7.630 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 10 and name HN ) (resid 10 and name HG# ) 0.000 0.000 5.000 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 10 and name HG# ) (resid 83 and name HA ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 10 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 8.510 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 11 and name HN ) (resid 11 and name HB# ) 0.000 0.000 3.810 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 11 and name HN ) (resid 22 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 11 and name HN ) (resid 82 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 11 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 11 and name HB# ) (resid 11 and name HE# ) 0.000 0.000 5.900 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 11 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 11 and name HD# ) (resid 22 and name HD# ) 0.000 0.000 5.940 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 11 and name HE# ) (resid 22 and name HD# ) 0.000 0.000 6.710 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 13 and name HN ) (resid 81 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 13 and name HA ) (resid 82 and name HD# ) 0.000 0.000 7.600 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 13 and name HB# ) (resid 82 and name HG ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 13 and name HB# ) (resid 82 and name HD# ) 0.000 0.000 7.500 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 13 and name HB2 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 13 and name HB1 ) (resid 82 and name HD2# ) 0.000 0.000 9.670 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 14 and name HG1# ) 0.000 0.000 5.090 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 17 and name HB# ) 0.000 0.000 5.480 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 18 and name HB# ) 0.000 0.000 4.490 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 23 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 14 and name HN ) (resid 23 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 14 and name HG2# ) (resid 17 and name HG# ) 0.000 0.000 5.830 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 14 and name HG1# ) (resid 15 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 15 and name HN ) (resid 18 and name HB# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 16 and name HB# ) (resid 18 and name HN ) 0.000 0.000 5.670 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HN ) (resid 17 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 17 and name HN ) (resid 17 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 17 and name HB# ) (resid 18 and name HN ) 0.000 0.000 3.970 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 17 and name HG# ) (resid 20 and name HN ) 0.000 0.000 5.640 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 18 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 18 and name HB# ) (resid 67 and name HZ2 ) 0.000 0.000 4.180 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 19 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 19 and name HA ) (resid 71 and name HG# ) 0.000 0.000 7.440 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 20 and name HB# ) (resid 21 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 21 and name HB# ) (resid 64 and name HA ) 0.000 0.000 4.840 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 21 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 6.420 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 21 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 22 and name HD# ) 0.000 0.000 6.150 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 22 and name HN ) (resid 67 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 22 and name HB# ) (resid 23 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HB# ) (resid 63 and name HD# ) 0.000 0.000 8.640 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 22 and name HB# ) (resid 67 and name HE1 ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD# ) (resid 23 and name HN ) 0.000 0.000 5.690 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD# ) (resid 67 and name HE1 ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD# ) (resid 67 and name HZ2 ) 0.000 0.000 4.820 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD# ) (resid 82 and name HB# ) 0.000 0.000 7.970 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB2 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HB1 ) 0.000 0.000 9.670 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD# ) (resid 82 and name HG ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 7.510 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD1# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD2# ) (resid 82 and name HD2# ) 0.000 0.000 9.520 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 22 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 23 and name HN ) (resid 82 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 24 and name HN ) (resid 24 and name HG1# ) 0.000 0.000 4.670 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG2# ) (resid 25 and name HD# ) 0.000 0.000 4.410 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG2# ) (resid 28 and name HB# ) 0.000 0.000 5.450 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG1# ) (resid 25 and name HD# ) 0.000 0.000 4.950 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG12 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG11 ) (resid 25 and name HD2 ) 0.000 0.000 5.980 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG1# ) (resid 32 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 24 and name HG1# ) (resid 61 and name HG# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 24 and name HD1# ) (resid 25 and name HD# ) 0.000 0.000 6.140 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 24 and name HD1# ) (resid 61 and name HG# ) 0.000 0.000 6.910 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 25 and name HB# ) (resid 26 and name HN ) 0.000 0.000 4.280 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 25 and name HB# ) (resid 27 and name HN ) 0.000 0.000 5.760 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 25 and name HB# ) (resid 28 and name HN ) 0.000 0.000 4.320 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 25 and name HB# ) (resid 28 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 25 and name HB# ) (resid 28 and name HD# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 25 and name HB# ) (resid 29 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 25 and name HG# ) (resid 28 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 25 and name HD# ) (resid 26 and name HN ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 25 and name HD# ) (resid 28 and name HD# ) 0.000 0.000 7.080 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 25 and name HD# ) (resid 32 and name HE# ) 0.000 0.000 6.920 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 26 and name HN ) (resid 26 and name HD# ) 0.000 0.000 6.830 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 26 and name HA ) (resid 29 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 26 and name HG ) (resid 60 and name HE# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD# ) (resid 27 and name HN ) 0.000 0.000 7.940 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD# ) (resid 28 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD# ) (resid 29 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD# ) (resid 29 and name HD2# ) 0.000 0.000 6.330 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD2# ) (resid 29 and name HD21 ) 0.000 0.000 8.260 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD# ) (resid 59 and name HB# ) 0.000 0.000 5.320 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD1# ) (resid 59 and name HB1 ) 0.000 0.000 6.760 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD# ) (resid 59 and name HG# ) 0.000 0.000 7.640 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD# ) (resid 60 and name HN ) 0.000 0.000 6.030 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD# ) (resid 60 and name HA ) 0.000 0.000 7.040 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 26 and name HD# ) (resid 60 and name HE# ) 0.000 0.000 7.430 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 27 and name HA# ) (resid 29 and name HN ) 0.000 0.000 5.480 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 28 and name HN ) (resid 28 and name HB# ) 0.000 0.000 3.540 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 29 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 8.960 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 29 and name HD2# ) (resid 61 and name HG# ) 0.000 0.000 7.280 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 29 and name HD21 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 29 and name HD22 ) (resid 61 and name HG1# ) 0.000 0.000 9.210 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 31 and name HN ) (resid 31 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 31 and name HD# ) (resid 88 and name HD# ) 0.000 0.000 8.520 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 31 and name HE# ) (resid 88 and name HD# ) 0.000 0.000 6.960 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 32 and name HN ) (resid 33 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 32 and name HD# ) (resid 33 and name HD# ) 0.000 0.000 6.390 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 32 and name HD# ) (resid 37 and name HD# ) 0.000 0.000 7.760 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 32 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 7.770 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 32 and name HE# ) (resid 33 and name HD# ) 0.000 0.000 7.600 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 32 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.670 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 33 and name HG# ) (resid 56 and name HE# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 33 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 5.500 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 33 and name HD1 ) (resid 56 and name HE1 ) 0.000 0.000 6.970 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 34 and name HN ) (resid 35 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 35 and name HB# ) (resid 36 and name HN ) 0.000 0.000 3.620 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 36 and name HB# ) (resid 37 and name HD# ) 0.000 0.000 5.010 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 36 and name HB# ) (resid 56 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 36 and name HB# ) (resid 56 and name HB# ) 0.000 0.000 7.250 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 36 and name HD# ) (resid 56 and name HG# ) 0.000 0.000 7.350 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 36 and name HD# ) (resid 56 and name HE# ) 0.000 0.000 8.500 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 37 and name HB# ) (resid 38 and name HN ) 0.000 0.000 3.880 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 37 and name HB# ) (resid 39 and name HN ) 0.000 0.000 5.300 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 37 and name HB# ) (resid 40 and name HG# ) 0.000 0.000 7.150 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 37 and name HB2 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HB1 ) (resid 40 and name HG2# ) 0.000 0.000 8.900 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HB# ) (resid 54 and name HE# ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HG# ) (resid 40 and name HG# ) 0.000 0.000 6.750 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 37 and name HG2 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HG1 ) (resid 40 and name HG2# ) 0.000 0.000 8.750 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HG# ) (resid 54 and name HE# ) 0.000 0.000 4.610 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 37 and name HG# ) (resid 55 and name HA ) 0.000 0.000 5.540 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 37 and name HD# ) (resid 54 and name HE# ) 0.000 0.000 5.050 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 39 and name HG2# ) (resid 53 and name HG# ) 0.000 0.000 5.360 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 40 and name HN ) (resid 52 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG# ) (resid 41 and name HN ) 0.000 0.000 5.260 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG# ) (resid 42 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG# ) (resid 52 and name HN ) 0.000 0.000 7.280 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG# ) (resid 52 and name HB ) 0.000 0.000 6.200 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG# ) (resid 54 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG# ) (resid 54 and name HB# ) 0.000 0.000 7.380 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG# ) (resid 90 and name HA ) 0.000 0.000 6.690 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG# ) (resid 90 and name HB# ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB2 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG2# ) (resid 90 and name HB1 ) 0.000 0.000 9.000 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG# ) (resid 90 and name HE ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 40 and name HG# ) (resid 92 and name HD# ) 0.000 0.000 6.660 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 41 and name HN ) (resid 41 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 41 and name HB# ) (resid 42 and name HN ) 0.000 0.000 4.200 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HB# ) (resid 91 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 41 and name HB# ) (resid 91 and name HG2# ) 0.000 0.000 5.990 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HN ) (resid 42 and name HD# ) 0.000 0.000 7.570 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 42 and name HN ) (resid 50 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB# ) (resid 43 and name HN ) 0.000 0.000 4.150 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB# ) (resid 49 and name HA ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB# ) (resid 50 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB# ) (resid 50 and name HE3 ) 0.000 0.000 3.850 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.310 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB# ) (resid 94 and name HG# ) 0.000 0.000 6.580 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB2 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HB1 ) (resid 94 and name HG1# ) 0.000 0.000 8.530 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HG ) (resid 52 and name HG# ) 0.000 0.000 4.870 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 42 and name HG ) (resid 94 and name HG# ) 0.000 0.000 7.780 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 43 and name HN ) 0.000 0.000 7.290 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 52 and name HB ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 52 and name HG# ) 0.000 0.000 7.020 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD2# ) (resid 52 and name HG1# ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 4.360 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 4.590 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 67 and name HH2 ) 0.000 0.000 6.240 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 84 and name HE# ) 0.000 0.000 7.140 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.690 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 92 and name HB# ) 0.000 0.000 5.970 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD1# ) (resid 92 and name HB1 ) 0.000 0.000 8.150 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 92 and name HD# ) 0.000 0.000 7.060 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 93 and name HN ) 0.000 0.000 6.700 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 93 and name HD# ) 0.000 0.000 10.240 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 94 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 7.420 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD1# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 42 and name HD2# ) (resid 94 and name HG1# ) 0.000 0.000 9.280 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 43 and name HB# ) 0.000 0.000 3.660 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 43 and name HD# ) 0.000 0.000 5.350 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 92 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HN ) (resid 94 and name HG# ) 0.000 0.000 7.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 43 and name HA ) (resid 43 and name HD# ) 0.000 0.000 4.290 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 43 and name HB# ) (resid 44 and name HN ) 0.000 0.000 3.830 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HB# ) (resid 93 and name HA ) 0.000 0.000 5.950 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HB# ) (resid 93 and name HD# ) 0.000 0.000 7.340 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HB# ) (resid 94 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD# ) (resid 44 and name HN ) 0.000 0.000 5.100 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD# ) (resid 49 and name HA ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD# ) (resid 49 and name HB# ) 0.000 0.000 5.460 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD# ) (resid 50 and name HN ) 0.000 0.000 5.480 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD# ) (resid 91 and name HG2# ) 0.000 0.000 7.300 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD# ) (resid 92 and name HN ) 0.000 0.000 7.010 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 43 and name HD# ) (resid 93 and name HE# ) 0.000 0.000 8.060 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 45 and name HD# ) (resid 95 and name HG1# ) 0.000 0.000 7.530 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 45 and name HE# ) (resid 95 and name HG1# ) 0.000 0.000 6.980 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 46 and name HB# ) (resid 48 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 48 and name HN ) (resid 48 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 48 and name HN ) (resid 48 and name HG# ) 0.000 0.000 5.110 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 48 and name HN ) (resid 48 and name HD# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 50 and name HA ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 50 and name HB# ) (resid 51 and name HN ) 0.000 0.000 4.310 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HB# ) 0.000 0.000 2.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 50 and name HD1 ) (resid 69 and name HD2# ) 0.000 0.000 4.970 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 50 and name HE1 ) (resid 69 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 52 and name HA ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 52 and name HB ) (resid 63 and name HD# ) 0.000 0.000 5.920 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG# ) (resid 53 and name HN ) 0.000 0.000 4.740 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG# ) (resid 63 and name HA ) 0.000 0.000 6.970 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG# ) (resid 63 and name HB# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG# ) (resid 63 and name HG ) 0.000 0.000 5.730 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.900 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG2# ) (resid 63 and name HD2# ) 0.000 0.000 9.160 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG# ) (resid 66 and name HA# ) 0.000 0.000 7.570 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA2 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG1# ) (resid 66 and name HA1 ) 0.000 0.000 9.650 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG# ) (resid 67 and name HN ) 0.000 0.000 5.200 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG# ) (resid 67 and name HA ) 0.000 0.000 5.070 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG# ) (resid 67 and name HB# ) 0.000 0.000 6.260 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG2# ) (resid 67 and name HB2 ) 0.000 0.000 8.280 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 52 and name HG# ) (resid 67 and name HE3 ) 0.000 0.000 4.990 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 53 and name HN ) (resid 53 and name HB# ) 0.000 0.000 3.560 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 53 and name HN ) (resid 53 and name HG# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 53 and name HB# ) (resid 65 and name HN ) 0.000 0.000 4.740 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 53 and name HG# ) (resid 54 and name HN ) 0.000 0.000 5.360 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HN ) (resid 63 and name HD# ) 0.000 0.000 7.320 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 54 and name HA ) (resid 63 and name HD# ) 0.000 0.000 6.490 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG# ) (resid 55 and name HN ) 0.000 0.000 5.180 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG# ) (resid 61 and name HG# ) 0.000 0.000 5.930 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG2 ) (resid 61 and name HG2# ) 0.000 0.000 7.910 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG# ) (resid 63 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG# ) (resid 63 and name HD# ) 0.000 0.000 6.130 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG2 ) (resid 63 and name HD1# ) 0.000 0.000 8.280 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 54 and name HG# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 54 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 5.560 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 55 and name HB# ) 0.000 0.000 3.580 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 61 and name HG# ) 0.000 0.000 5.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 55 and name HN ) (resid 63 and name HD# ) 0.000 0.000 8.100 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 55 and name HA ) (resid 55 and name HD# ) 0.000 0.000 4.030 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 55 and name HA ) (resid 61 and name HG# ) 0.000 0.000 7.370 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 55 and name HB# ) (resid 56 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HB# ) (resid 57 and name HN ) 0.000 0.000 4.640 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HB# ) (resid 64 and name HG2# ) 0.000 0.000 5.350 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 55 and name HD# ) (resid 64 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 55 and name HD# ) (resid 64 and name HG2# ) 0.000 0.000 5.520 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 56 and name HN ) (resid 56 and name HG# ) 0.000 0.000 5.010 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 56 and name HN ) (resid 56 and name HD# ) 0.000 0.000 5.450 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 56 and name HN ) (resid 61 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 56 and name HA ) (resid 61 and name HG# ) 0.000 0.000 5.410 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 56 and name HB# ) (resid 56 and name HE# ) 0.000 0.000 6.410 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 56 and name HB# ) (resid 57 and name HN ) 0.000 0.000 3.820 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 56 and name HB# ) (resid 61 and name HG# ) 0.000 0.000 7.940 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 56 and name HG# ) (resid 57 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 56 and name HG# ) (resid 62 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 56 and name HD# ) (resid 61 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 56 and name HD# ) (resid 61 and name HG# ) 0.000 0.000 6.650 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 56 and name HD2 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 56 and name HD1 ) (resid 61 and name HG1# ) 0.000 0.000 8.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 56 and name HE# ) (resid 61 and name HG# ) 0.000 0.000 6.570 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 56 and name HE2 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 56 and name HE1 ) (resid 61 and name HG1# ) 0.000 0.000 8.190 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 59 and name HB# ) (resid 60 and name HN ) 0.000 0.000 4.400 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 60 and name HB# ) (resid 61 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 61 and name HG# ) (resid 62 and name HN ) 0.000 0.000 4.680 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 63 and name HN ) (resid 63 and name HD# ) 0.000 0.000 5.590 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 63 and name HB# ) (resid 64 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 63 and name HD# ) (resid 64 and name HN ) 0.000 0.000 5.530 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 63 and name HD# ) (resid 67 and name HE3 ) 0.000 0.000 7.110 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 63 and name HD# ) (resid 67 and name HZ3 ) 0.000 0.000 7.880 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 65 and name HN ) (resid 65 and name HG# ) 0.000 0.000 4.340 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 65 and name HG# ) (resid 66 and name HN ) 0.000 0.000 7.440 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 65 and name HG# ) (resid 68 and name HN ) 0.000 0.000 5.470 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 66 and name HA# ) (resid 68 and name HN ) 0.000 0.000 3.800 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 66 and name HA# ) (resid 69 and name HN ) 0.000 0.000 5.510 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HN ) (resid 67 and name HB# ) 0.000 0.000 3.820 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 67 and name HB# ) (resid 67 and name HD1 ) 0.000 0.000 3.420 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HB# ) (resid 67 and name HE3 ) 0.000 0.000 3.570 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HB# ) (resid 68 and name HN ) 0.000 0.000 4.980 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 67 and name HE3 ) (resid 82 and name HD# ) 0.000 0.000 7.260 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 67 and name HE3 ) (resid 94 and name HG# ) 0.000 0.000 7.870 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 67 and name HE1 ) (resid 71 and name HG# ) 0.000 0.000 5.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 67 and name HZ3 ) (resid 82 and name HD# ) 0.000 0.000 5.520 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 67 and name HZ2 ) (resid 71 and name HG# ) 0.000 0.000 5.700 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 67 and name HZ2 ) (resid 82 and name HD# ) 0.000 0.000 4.820 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 67 and name HH2 ) (resid 71 and name HG# ) 0.000 0.000 6.510 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 67 and name HH2 ) (resid 82 and name HD# ) 0.000 0.000 4.360 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 68 and name HN ) (resid 68 and name HG# ) 0.000 0.000 4.630 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 68 and name HN ) (resid 71 and name HG# ) 0.000 0.000 8.090 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 68 and name HA ) (resid 71 and name HG# ) 0.000 0.000 5.070 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 68 and name HB# ) (resid 72 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 68 and name HG# ) (resid 69 and name HN ) 0.000 0.000 5.170 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HG# ) (resid 72 and name HN ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HG# ) (resid 72 and name HG# ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 68 and name HG2 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HG1 ) (resid 72 and name HG2 ) 0.000 0.000 7.250 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 68 and name HG# ) (resid 72 and name HE# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 69 and name HN ) (resid 69 and name HD2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 69 and name HN ) (resid 72 and name HG# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 69 and name HB# ) (resid 70 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 69 and name HD2# ) (resid 70 and name HN ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 70 and name HN ) (resid 73 and name HB# ) 0.000 0.000 4.770 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 70 and name HD# ) (resid 76 and name HD# ) 0.000 0.000 10.160 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 70 and name HE# ) (resid 76 and name HD# ) 0.000 0.000 9.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 71 and name HA ) (resid 76 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 71 and name HA ) (resid 76 and name HD# ) 0.000 0.000 4.930 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 71 and name HG# ) (resid 72 and name HN ) 0.000 0.000 5.020 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 71 and name HG# ) (resid 73 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 71 and name HG# ) (resid 75 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 71 and name HG# ) (resid 76 and name HN ) 0.000 0.000 6.070 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 71 and name HG# ) (resid 76 and name HA ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 71 and name HG# ) (resid 76 and name HB# ) 0.000 0.000 7.480 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 71 and name HG# ) (resid 76 and name HD# ) 0.000 0.000 9.140 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 71 and name HG# ) (resid 77 and name HN ) 0.000 0.000 8.090 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 72 and name HN ) (resid 72 and name HG# ) 0.000 0.000 4.390 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 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 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 73 and name HN ) (resid 73 and name HB# ) 0.000 0.000 3.830 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 74 and name HB# ) (resid 96 and name HD1# ) 0.000 0.000 4.880 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HN ) (resid 76 and name HB# ) 0.000 0.000 3.720 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 76 and name HN ) (resid 76 and name HD# ) 0.000 0.000 4.880 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD# ) (resid 77 and name HN ) 0.000 0.000 6.140 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD# ) (resid 80 and name HG# ) 0.000 0.000 6.580 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD# ) (resid 81 and name HN ) 0.000 0.000 8.100 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD# ) (resid 82 and name HG ) 0.000 0.000 6.610 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD# ) (resid 82 and name HD# ) 0.000 0.000 6.250 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD# ) (resid 96 and name HB ) 0.000 0.000 7.760 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG2# ) 0.000 0.000 7.200 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 76 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.040 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 77 and name HB# ) (resid 78 and name HN ) 0.000 0.000 3.330 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 77 and name HB# ) (resid 80 and name HG# ) 0.000 0.000 7.260 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 81 and name HN ) (resid 97 and name HB# ) 0.000 0.000 6.380 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 82 and name HN ) (resid 82 and name HB# ) 0.000 0.000 3.920 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 82 and name HN ) (resid 82 and name HD# ) 0.000 0.000 5.960 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 82 and name HB# ) (resid 83 and name HN ) 0.000 0.000 4.070 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 82 and name HD# ) (resid 83 and name HN ) 0.000 0.000 6.830 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 82 and name HD# ) (resid 96 and name HA ) 0.000 0.000 6.860 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 82 and name HD# ) (resid 96 and name HG1# ) 0.000 0.000 8.970 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 82 and name HD# ) (resid 96 and name HD1# ) 0.000 0.000 6.870 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 83 and name HN ) (resid 83 and name HE2# ) 0.000 0.000 6.370 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 83 and name HB# ) (resid 95 and name HB ) 0.000 0.000 4.960 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 83 and name HB# ) (resid 95 and name HG2# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 83 and name HB# ) (resid 97 and name HD# ) 0.000 0.000 7.030 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 83 and name HB# ) (resid 97 and name HE# ) 0.000 0.000 5.430 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 83 and name HG# ) (resid 95 and name HB ) 0.000 0.000 6.380 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 83 and name HG# ) (resid 95 and name HD1# ) 0.000 0.000 7.410 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 83 and name HG# ) (resid 97 and name HE# ) 0.000 0.000 6.370 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 83 and name HE2# ) (resid 95 and name HD1# ) 0.000 0.000 7.060 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 3 atoms have been selected out of 4989 NOE>assign (resid 84 and name HB# ) (resid 92 and name HD# ) 0.000 0.000 6.970 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 84 and name HD# ) (resid 93 and name HB# ) 0.000 0.000 7.320 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 84 and name HD# ) (resid 94 and name HG# ) 0.000 0.000 8.190 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 NOE>assign (resid 85 and name HN ) (resid 85 and name HG1# ) 0.000 0.000 4.710 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 85 and name HD1# ) (resid 93 and name HB# ) 0.000 0.000 6.180 SELRPN: 3 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 86 and name HB# ) (resid 87 and name HN ) 0.000 0.000 4.300 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 88 and name HA ) (resid 88 and name HD# ) 0.000 0.000 4.020 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 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 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 88 and name HD# ) (resid 89 and name HN ) 0.000 0.000 6.320 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 92 and name HB# ) (resid 93 and name HN ) 0.000 0.000 4.060 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 92 and name HB# ) (resid 94 and name HN ) 0.000 0.000 4.920 SELRPN: 2 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 93 and name HN ) (resid 93 and name HB# ) 0.000 0.000 3.850 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 NOE>assign (resid 94 and name HG# ) (resid 95 and name HN ) 0.000 0.000 6.510 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 1 atoms have been selected out of 4989 NOE>assign (resid 95 and name HN ) (resid 95 and name HG1# ) 0.000 0.000 5.180 SELRPN: 1 atoms have been selected out of 4989 SELRPN: 2 atoms have been selected out of 4989 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/at1g16640/9valid/7e/input/1xxx_dihe.tbl opened. DIHEDRAL>assign SELRPN> (segi " " and resi 6 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -118 29 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 7 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 151 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 7 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -118 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 8 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 159 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 8 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -148 22 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 9 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 9 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -121 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 10 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 10 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -139 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 11 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 11 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 11 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 145 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 12 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 140 6 2 DIHEDRAL>assign SELRPN> (segi " " and resi 12 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -100 33 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 13 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 129 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 13 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -109 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 14 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 116 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 14 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 15 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -24 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 15 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -72 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 16 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -31 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 16 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -90 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 17 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 17 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 17 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 18 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -20 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 18 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -64 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 19 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 19 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 19 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 20 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -31 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 20 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -126 34 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 21 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 155 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 21 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -113 26 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 22 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 129 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 22 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -95 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 23 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 120 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 23 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -86 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 24 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 24 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 24 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 121 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 25 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 146 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 25 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -62 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 26 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -35 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 26 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 27 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -23 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 27 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -71 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 28 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -36 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 28 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -66 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 29 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -35 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 29 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -67 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 30 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -29 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 30 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -88 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 31 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 31 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 31 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 32 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -9 18 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 33 PRO PSI 137.0 161.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PHI -149.0 -97.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 34 ALA PSI 132.0 160.0 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 35 PRO PSI 131.0 155.0 DIHEDRAL>assign SELRPN> (segi " " and resi 35 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 36 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 36 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 36 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -103 33 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 36 PHE PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 37 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 37 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 37 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 38 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 148 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 38 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -133 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 39 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 165 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 39 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -134 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 40 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 151 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 40 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 41 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 41 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -126 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 42 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 139 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 42 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -114 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 43 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 154 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 43 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -133 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 44 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 44 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 44 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 45 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 152 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 47 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -75 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 48 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 147 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 48 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -135 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 49 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 149 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 49 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -126 25 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 50 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 129 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 50 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -100 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 51 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 125 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 51 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -114 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 52 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 137 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 52 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -126 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 53 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 137 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 53 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -124 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 54 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 140 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 54 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -137 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 55 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 143 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 55 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -106 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 56 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 118 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 56 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -110 37 2 DIHEDRAL>assign SELRPN> (segi " " and resi 57 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 57 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 57 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 58 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 115 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 58 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -101 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 59 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -19 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 59 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -142 27 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 60 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 150 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 60 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -110 24 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 61 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 135 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 61 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -125 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 62 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 147 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 62 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -92 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 63 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 63 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 63 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 64 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 123 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 64 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -70 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 65 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 65 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 65 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 66 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 133 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 66 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -62 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 67 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -33 15 2 DIHEDRAL>assign SELRPN> (segi " " and resi 67 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -63 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 68 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -37 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 68 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 69 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -40 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 69 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -62.9 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 70 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -42.5 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 70 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -61 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 71 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -44 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 71 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 72 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -38 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 72 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -67 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 73 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -29 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 73 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -95 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 74 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 74 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 74 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 75 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -3 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 75 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 60 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 76 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 28 21 2 DIHEDRAL>assign SELRPN> (segi " " and resi 76 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -125 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 77 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 160 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 77 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -70 17 2 DIHEDRAL>assign SELRPN> (segi " " and resi 78 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 78 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 78 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 79 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 131 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 79 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -101 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 80 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 149 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 80 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -116 23 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 81 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 144 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 81 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -123 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 82 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 82 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -130 18 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 83 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 135 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 83 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -115 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 84 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 128 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 84 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -112 14 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 85 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 126 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 85 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -117 10 2 DIHEDRAL>assign SELRPN> (segi " " and resi 86 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 86 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 86 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 87 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 141 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 89 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 90 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 90 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -116 20 2 DIHEDRAL>!ERROR: UNKNOWN ANGLE: # 90 ARG+ PSI 109.0 147.0 DIHEDRAL>assign SELRPN> (segi " " and resi 90 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -120 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 91 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 129 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 91 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -117 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 92 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 139 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 92 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -108 16 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 93 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 125 11 2 DIHEDRAL>assign SELRPN> (segi " " and resi 93 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -118 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 94 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 137 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 94 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -126 20 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 95 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 130 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 95 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -106 12 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 96 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 127 13 2 DIHEDRAL>assign SELRPN> (segi " " and resi 96 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 -105 19 2 DIHEDRAL>assign SELRPN> (segi " " and resi 97 and name n ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 97 and name ca ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 97 and name c ) SELRPN: 1 atoms have been selected out of 4989 SELRPN> (segi " " and resi 98 and name n ) SELRPN: 1 atoms have been selected out of 4989 force-constant= 1 140 27 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 $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3312 atoms have been selected out of 4989 SELRPN: 3312 atoms have been selected out of 4989 SELRPN: 3312 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4989 SELRPN: 1677 atoms have been selected out of 4989 SELRPN: 1677 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4989 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9936 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12709 exclusions, 4287 interactions(1-4) and 8422 GB exclusions NBONDS: found 482733 intra-atom interactions --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-9054.048 grad(E)=16.297 E(BOND)=209.399 E(ANGL)=161.646 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1095.768 E(ELEC)=-11297.344 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0001 ----------------------- | Etotal =-9142.451 grad(E)=15.207 E(BOND)=214.122 E(ANGL)=168.428 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1086.905 E(ELEC)=-11388.389 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0002 ----------------------- | Etotal =-9270.540 grad(E)=14.790 E(BOND)=298.814 E(ANGL)=288.265 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1058.714 E(ELEC)=-11692.816 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-9429.934 grad(E)=13.935 E(BOND)=418.982 E(ANGL)=214.593 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1037.704 E(ELEC)=-11877.697 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-9497.273 grad(E)=14.181 E(BOND)=638.517 E(ANGL)=170.393 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1015.062 E(ELEC)=-12097.728 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-9715.441 grad(E)=13.892 E(BOND)=677.105 E(ANGL)=173.222 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1015.869 E(ELEC)=-12358.121 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0013 ----------------------- | Etotal =-9855.768 grad(E)=15.206 E(BOND)=961.836 E(ANGL)=195.212 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1030.193 E(ELEC)=-12819.492 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0010 ----------------------- | Etotal =-10186.951 grad(E)=17.498 E(BOND)=833.625 E(ANGL)=259.858 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1072.500 E(ELEC)=-13129.417 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0001 ----------------------- | Etotal =-10189.596 grad(E)=16.907 E(BOND)=833.756 E(ANGL)=238.076 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1067.039 E(ELEC)=-13104.949 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0004 ----------------------- | Etotal =-10577.479 grad(E)=15.227 E(BOND)=776.266 E(ANGL)=220.877 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1093.726 E(ELEC)=-13444.830 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-10578.780 grad(E)=15.437 E(BOND)=780.362 E(ANGL)=232.568 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1096.952 E(ELEC)=-13465.146 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0004 ----------------------- | Etotal =-10715.494 grad(E)=14.775 E(BOND)=537.199 E(ANGL)=216.192 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1088.886 E(ELEC)=-13334.254 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= -0.0001 ----------------------- | Etotal =-10730.977 grad(E)=13.919 E(BOND)=579.442 E(ANGL)=189.029 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1090.307 E(ELEC)=-13366.239 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0003 ----------------------- | Etotal =-10794.912 grad(E)=13.586 E(BOND)=500.839 E(ANGL)=173.696 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1087.804 E(ELEC)=-13333.734 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-10812.942 grad(E)=13.898 E(BOND)=450.139 E(ANGL)=179.334 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1086.114 E(ELEC)=-13305.012 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0006 ----------------------- | Etotal =-10872.558 grad(E)=14.221 E(BOND)=385.016 E(ANGL)=262.578 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1069.985 E(ELEC)=-13366.620 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-10876.631 grad(E)=13.860 E(BOND)=395.035 E(ANGL)=233.243 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1072.826 E(ELEC)=-13354.218 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0005 ----------------------- | Etotal =-10970.665 grad(E)=13.758 E(BOND)=361.775 E(ANGL)=230.453 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1066.264 E(ELEC)=-13405.640 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0012 ----------------------- | Etotal =-11060.726 grad(E)=14.619 E(BOND)=386.432 E(ANGL)=238.250 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1062.723 E(ELEC)=-13524.614 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-11211.034 grad(E)=15.353 E(BOND)=560.747 E(ANGL)=221.079 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1040.980 E(ELEC)=-13810.323 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= -0.0001 ----------------------- | Etotal =-11216.153 grad(E)=14.915 E(BOND)=522.239 E(ANGL)=209.109 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1042.365 E(ELEC)=-13766.349 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0005 ----------------------- | Etotal =-11338.068 grad(E)=13.923 E(BOND)=696.817 E(ANGL)=184.357 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1010.091 E(ELEC)=-14005.817 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-11344.254 grad(E)=13.649 E(BOND)=651.608 E(ANGL)=175.304 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1015.040 E(ELEC)=-13962.689 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0004 ----------------------- | Etotal =-11385.595 grad(E)=13.470 E(BOND)=614.433 E(ANGL)=179.020 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1011.243 E(ELEC)=-13966.775 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0004 ----------------------- | Etotal =-11398.641 grad(E)=13.670 E(BOND)=596.923 E(ANGL)=190.827 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1007.877 E(ELEC)=-13970.751 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483023 intra-atom interactions --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-11456.498 grad(E)=13.838 E(BOND)=473.298 E(ANGL)=186.874 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1013.151 E(ELEC)=-13906.305 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11456.701 grad(E)=13.907 E(BOND)=467.055 E(ANGL)=188.478 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1013.566 E(ELEC)=-13902.283 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0004 ----------------------- | Etotal =-11542.549 grad(E)=13.620 E(BOND)=439.107 E(ANGL)=194.892 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1033.640 E(ELEC)=-13986.671 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0004 ----------------------- | Etotal =-11561.537 grad(E)=13.962 E(BOND)=445.465 E(ANGL)=217.254 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1055.747 E(ELEC)=-14056.485 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0008 ----------------------- | Etotal =-11609.679 grad(E)=14.859 E(BOND)=460.760 E(ANGL)=224.571 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1084.714 E(ELEC)=-14156.207 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0003 ----------------------- | Etotal =-11625.370 grad(E)=13.872 E(BOND)=447.783 E(ANGL)=197.595 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1072.921 E(ELEC)=-14120.152 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-11709.628 grad(E)=13.490 E(BOND)=517.126 E(ANGL)=180.050 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1098.410 E(ELEC)=-14281.697 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0001 ----------------------- | Etotal =-11713.215 grad(E)=13.661 E(BOND)=545.005 E(ANGL)=184.233 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1106.326 E(ELEC)=-14325.263 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-11769.468 grad(E)=13.650 E(BOND)=626.134 E(ANGL)=192.631 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1130.508 E(ELEC)=-14495.225 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-11771.620 grad(E)=13.785 E(BOND)=651.802 E(ANGL)=198.780 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1137.251 E(ELEC)=-14535.936 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-11847.847 grad(E)=13.701 E(BOND)=584.370 E(ANGL)=175.963 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1166.584 E(ELEC)=-14551.247 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-11854.595 grad(E)=14.078 E(BOND)=565.273 E(ANGL)=180.817 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1180.051 E(ELEC)=-14557.219 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-11954.998 grad(E)=13.659 E(BOND)=445.060 E(ANGL)=184.734 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1212.604 E(ELEC)=-14573.878 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483516 intra-atom interactions --------------- cycle= 39 ------ stepsize= 0.0001 ----------------------- | Etotal =-11958.133 grad(E)=13.746 E(BOND)=431.345 E(ANGL)=190.895 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1220.458 E(ELEC)=-14577.314 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-11983.027 grad(E)=14.544 E(BOND)=476.797 E(ANGL)=265.320 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1221.367 E(ELEC)=-14722.995 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- 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 4989 X-PLOR> vector do (refx=x) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4989 SELRPN: 0 atoms have been selected out of 4989 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14967 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12709 exclusions, 4287 interactions(1-4) and 8422 GB exclusions NBONDS: found 483581 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 =-11983.027 grad(E)=14.544 E(BOND)=476.797 E(ANGL)=265.320 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1221.367 E(ELEC)=-14722.995 | | E(HARM)=0.000 E(CDIH)=5.252 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11970.429 grad(E)=14.250 E(BOND)=467.053 E(ANGL)=261.808 | | E(DIHE)=712.666 E(IMPR)=59.113 E(VDW )=1219.588 E(ELEC)=-14722.161 | | E(HARM)=0.001 E(CDIH)=5.188 E(NCS )=0.000 E(NOE )=26.315 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0000 ----------------------- | Etotal =-11958.059 grad(E)=14.528 E(BOND)=475.473 E(ANGL)=264.843 | | E(DIHE)=712.701 E(IMPR)=59.076 E(VDW )=1221.128 E(ELEC)=-14722.883 | | E(HARM)=0.000 E(CDIH)=5.243 E(NCS )=0.000 E(NOE )=26.359 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.063 grad(E)=14.544 E(BOND)=476.773 E(ANGL)=265.311 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1221.363 E(ELEC)=-14722.993 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11957.106 grad(E)=14.549 E(BOND)=476.122 E(ANGL)=265.077 | | E(DIHE)=712.704 E(IMPR)=59.074 E(VDW )=1221.245 E(ELEC)=-14722.938 | | E(HARM)=0.000 E(CDIH)=5.247 E(NCS )=0.000 E(NOE )=26.362 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11983.072 grad(E)=14.543 E(BOND)=476.767 E(ANGL)=265.309 | | E(DIHE)=712.707 E(IMPR)=32.159 E(VDW )=1221.362 E(ELEC)=-14722.992 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=26.366 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.547 grad(E)=14.533 E(BOND)=476.445 E(ANGL)=265.193 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.304 E(ELEC)=-14722.965 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.869 grad(E)=14.554 E(BOND)=476.283 E(ANGL)=265.135 | | E(DIHE)=712.705 E(IMPR)=59.073 E(VDW )=1221.275 E(ELEC)=-14722.951 | | E(HARM)=0.000 E(CDIH)=5.248 E(NCS )=0.000 E(NOE )=26.363 | | 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= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.548 grad(E)=14.533 E(BOND)=476.444 E(ANGL)=265.193 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.304 E(ELEC)=-14722.965 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.751 grad(E)=14.557 E(BOND)=476.364 E(ANGL)=265.164 | | E(DIHE)=712.705 E(IMPR)=59.073 E(VDW )=1221.289 E(ELEC)=-14722.958 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.548 grad(E)=14.533 E(BOND)=476.444 E(ANGL)=265.193 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.304 E(ELEC)=-14722.965 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.692 grad(E)=14.558 E(BOND)=476.404 E(ANGL)=265.178 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.296 E(ELEC)=-14722.962 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.548 grad(E)=14.533 E(BOND)=476.444 E(ANGL)=265.193 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.304 E(ELEC)=-14722.965 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.663 grad(E)=14.559 E(BOND)=476.424 E(ANGL)=265.185 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.300 E(ELEC)=-14722.963 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.548 grad(E)=14.533 E(BOND)=476.444 E(ANGL)=265.193 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.304 E(ELEC)=-14722.965 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.563 grad(E)=14.533 E(BOND)=476.434 E(ANGL)=265.189 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.302 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.659 grad(E)=14.559 E(BOND)=476.427 E(ANGL)=265.186 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.300 E(ELEC)=-14722.963 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.657 grad(E)=14.559 E(BOND)=476.428 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.657 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14967 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-11970.958 grad(E)=14.238 E(BOND)=466.695 E(ANGL)=261.678 | | E(DIHE)=712.665 E(IMPR)=59.115 E(VDW )=1219.521 E(ELEC)=-14722.130 | | E(HARM)=0.001 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=26.313 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-11958.596 grad(E)=14.516 E(BOND)=475.107 E(ANGL)=264.712 | | E(DIHE)=712.700 E(IMPR)=59.078 E(VDW )=1221.061 E(ELEC)=-14722.852 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=26.357 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.691 grad(E)=14.558 E(BOND)=476.405 E(ANGL)=265.179 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.297 E(ELEC)=-14722.962 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0000 ----------------------- | Etotal =-11956.656 grad(E)=14.559 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=59.072 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- %POWELL-ERR: Line search abandoned POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.29255 -7.05161 -26.22075 velocity [A/ps] : 0.01147 -0.02148 0.00264 ang. mom. [amu A/ps] : -31144.67486 38252.92423 -72747.71753 kin. ener. [Kcal/mol] : 0.17891 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.29255 -7.05161 -26.22075 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)=-10522.156 E(kin)=1461.414 temperature=98.272 | | Etotal =-11983.570 grad(E)=14.532 E(BOND)=476.429 E(ANGL)=265.187 | | E(DIHE)=712.705 E(IMPR)=32.158 E(VDW )=1221.301 E(ELEC)=-14722.964 | | E(HARM)=0.000 E(CDIH)=5.249 E(NCS )=0.000 E(NOE )=26.364 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 483574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483893 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10487.839 E(kin)=1521.494 temperature=102.312 | | Etotal =-12009.334 grad(E)=15.077 E(BOND)=730.506 E(ANGL)=531.373 | | E(DIHE)=688.042 E(IMPR)=90.590 E(VDW )=802.204 E(ELEC)=-15532.413 | | E(HARM)=653.919 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=21.387 | | E(COUP)=0.000 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)=-10391.338 E(kin)=1489.427 temperature=100.156 | | Etotal =-11880.765 grad(E)=15.345 E(BOND)=637.998 E(ANGL)=432.601 | | E(DIHE)=694.230 E(IMPR)=81.820 E(VDW )=809.841 E(ELEC)=-15133.106 | | E(HARM)=576.123 E(CDIH)=4.894 E(NCS )=0.000 E(NOE )=14.834 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=59.848 E(kin)=95.504 temperature=6.422 | | Etotal =106.414 grad(E)=1.088 E(BOND)=79.666 E(ANGL)=67.690 | | E(DIHE)=6.767 E(IMPR)=14.420 E(VDW )=122.715 E(ELEC)=224.553 | | E(HARM)=254.495 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=5.677 | | E(COUP)=0.000 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 483998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484207 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484226 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-10801.685 E(kin)=1518.081 temperature=102.082 | | Etotal =-12319.765 grad(E)=14.872 E(BOND)=689.710 E(ANGL)=518.971 | | E(DIHE)=688.925 E(IMPR)=117.392 E(VDW )=834.350 E(ELEC)=-15830.336 | | E(HARM)=643.309 E(CDIH)=7.547 E(NCS )=0.000 E(NOE )=10.368 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10664.822 E(kin)=1539.818 temperature=103.544 | | Etotal =-12204.640 grad(E)=14.728 E(BOND)=642.783 E(ANGL)=496.625 | | E(DIHE)=692.486 E(IMPR)=105.461 E(VDW )=818.001 E(ELEC)=-15675.389 | | E(HARM)=695.930 E(CDIH)=5.584 E(NCS )=0.000 E(NOE )=13.880 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=83.174 E(kin)=57.347 temperature=3.856 | | Etotal =88.928 grad(E)=0.910 E(BOND)=77.712 E(ANGL)=27.986 | | E(DIHE)=2.764 E(IMPR)=6.562 E(VDW )=20.441 E(ELEC)=101.280 | | E(HARM)=27.340 E(CDIH)=1.489 E(NCS )=0.000 E(NOE )=3.090 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10528.080 E(kin)=1514.622 temperature=101.850 | | Etotal =-12042.702 grad(E)=15.036 E(BOND)=640.390 E(ANGL)=464.613 | | E(DIHE)=693.358 E(IMPR)=93.641 E(VDW )=813.921 E(ELEC)=-15404.248 | | E(HARM)=636.027 E(CDIH)=5.239 E(NCS )=0.000 E(NOE )=14.357 | | 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 100 steps ----------------------- | E(kin)+E(total)=154.752 E(kin)=82.702 temperature=5.561 | | Etotal =189.314 grad(E)=1.050 E(BOND)=78.732 E(ANGL)=60.888 | | E(DIHE)=5.242 E(IMPR)=16.286 E(VDW )=88.063 E(ELEC)=322.271 | | E(HARM)=190.647 E(CDIH)=1.983 E(NCS )=0.000 E(NOE )=4.595 | | E(COUP)=0.000 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 484220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 483871 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10886.206 E(kin)=1532.728 temperature=103.067 | | Etotal =-12418.934 grad(E)=14.029 E(BOND)=564.372 E(ANGL)=421.440 | | E(DIHE)=694.230 E(IMPR)=97.727 E(VDW )=798.524 E(ELEC)=-15644.619 | | E(HARM)=629.534 E(CDIH)=6.319 E(NCS )=0.000 E(NOE )=13.539 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10864.055 E(kin)=1501.128 temperature=100.942 | | Etotal =-12365.182 grad(E)=14.268 E(BOND)=611.970 E(ANGL)=463.233 | | E(DIHE)=689.104 E(IMPR)=110.471 E(VDW )=809.091 E(ELEC)=-15687.652 | | E(HARM)=622.325 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=11.455 | | E(COUP)=0.000 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)=24.487 E(kin)=48.738 temperature=3.277 | | Etotal =48.465 grad(E)=0.829 E(BOND)=68.323 E(ANGL)=27.761 | | E(DIHE)=1.641 E(IMPR)=4.997 E(VDW )=19.491 E(ELEC)=60.948 | | E(HARM)=15.075 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=2.052 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10640.072 E(kin)=1510.124 temperature=101.547 | | Etotal =-12150.196 grad(E)=14.780 E(BOND)=630.917 E(ANGL)=464.153 | | E(DIHE)=691.940 E(IMPR)=99.251 E(VDW )=812.311 E(ELEC)=-15498.716 | | E(HARM)=631.460 E(CDIH)=5.099 E(NCS )=0.000 E(NOE )=13.389 | | E(COUP)=0.000 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)=203.100 E(kin)=73.431 temperature=4.938 | | Etotal =218.600 grad(E)=1.046 E(BOND)=76.603 E(ANGL)=52.239 | | E(DIHE)=4.820 E(IMPR)=15.751 E(VDW )=72.814 E(ELEC)=297.196 | | E(HARM)=156.039 E(CDIH)=1.907 E(NCS )=0.000 E(NOE )=4.166 | | E(COUP)=0.000 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 483893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484029 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10907.038 E(kin)=1471.219 temperature=98.931 | | Etotal =-12378.258 grad(E)=13.855 E(BOND)=555.941 E(ANGL)=422.905 | | E(DIHE)=700.400 E(IMPR)=89.366 E(VDW )=796.952 E(ELEC)=-15599.356 | | E(HARM)=637.443 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=14.713 | | E(COUP)=0.000 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)=-10907.954 E(kin)=1489.590 temperature=100.166 | | Etotal =-12397.545 grad(E)=14.134 E(BOND)=596.089 E(ANGL)=431.137 | | E(DIHE)=694.727 E(IMPR)=97.329 E(VDW )=795.562 E(ELEC)=-15652.821 | | E(HARM)=622.403 E(CDIH)=4.015 E(NCS )=0.000 E(NOE )=14.014 | | 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)=9.078 E(kin)=41.360 temperature=2.781 | | Etotal =39.884 grad(E)=0.730 E(BOND)=69.650 E(ANGL)=28.907 | | E(DIHE)=2.907 E(IMPR)=3.824 E(VDW )=15.745 E(ELEC)=59.950 | | E(HARM)=16.211 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=0.877 | | 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)=-10707.042 E(kin)=1504.991 temperature=101.202 | | Etotal =-12212.033 grad(E)=14.619 E(BOND)=622.210 E(ANGL)=455.899 | | E(DIHE)=692.637 E(IMPR)=98.770 E(VDW )=808.124 E(ELEC)=-15537.242 | | E(HARM)=629.195 E(CDIH)=4.828 E(NCS )=0.000 E(NOE )=13.546 | | E(COUP)=0.000 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)=210.744 E(kin)=67.459 temperature=4.536 | | Etotal =218.423 grad(E)=1.016 E(BOND)=76.428 E(ANGL)=49.598 | | E(DIHE)=4.582 E(IMPR)=13.799 E(VDW )=63.961 E(ELEC)=267.574 | | E(HARM)=135.433 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=3.644 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28838 -7.04894 -26.22135 velocity [A/ps] : -0.01977 0.00894 0.05136 ang. mom. [amu A/ps] : 71988.52415 -54765.23822 5465.03433 kin. ener. [Kcal/mol] : 0.92668 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28838 -7.04894 -26.22135 velocity [A/ps] : 0.03339 0.01208 0.01092 ang. mom. [amu A/ps] : 125300.34815 -17785.80294 121012.38363 kin. ener. [Kcal/mol] : 0.41141 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28838 -7.04894 -26.22135 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)=-10022.995 E(kin)=2992.706 temperature=201.242 | | Etotal =-13015.701 grad(E)=13.692 E(BOND)=555.941 E(ANGL)=422.905 | | E(DIHE)=700.400 E(IMPR)=89.366 E(VDW )=796.952 E(ELEC)=-15599.356 | | E(HARM)=0.000 E(CDIH)=3.378 E(NCS )=0.000 E(NOE )=14.713 | | E(COUP)=0.000 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 484411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484777 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-8202.433 E(kin)=2783.327 temperature=187.163 | | Etotal =-10985.760 grad(E)=23.174 E(BOND)=1250.188 E(ANGL)=848.113 | | E(DIHE)=694.250 E(IMPR)=120.902 E(VDW )=678.668 E(ELEC)=-15610.498 | | E(HARM)=1007.174 E(CDIH)=5.115 E(NCS )=0.000 E(NOE )=20.328 | | E(COUP)=0.000 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)=-8910.960 E(kin)=2677.830 temperature=180.069 | | Etotal =-11588.790 grad(E)=20.920 E(BOND)=1015.981 E(ANGL)=720.098 | | E(DIHE)=692.911 E(IMPR)=110.283 E(VDW )=759.628 E(ELEC)=-15695.767 | | E(HARM)=786.235 E(CDIH)=5.625 E(NCS )=0.000 E(NOE )=16.215 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=577.299 E(kin)=189.205 temperature=12.723 | | Etotal =481.925 grad(E)=1.959 E(BOND)=123.031 E(ANGL)=101.240 | | E(DIHE)=5.048 E(IMPR)=9.612 E(VDW )=44.119 E(ELEC)=79.420 | | E(HARM)=353.795 E(CDIH)=1.679 E(NCS )=0.000 E(NOE )=2.089 | | E(COUP)=0.000 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 484900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-8319.727 E(kin)=2948.597 temperature=198.276 | | Etotal =-11268.324 grad(E)=23.263 E(BOND)=1121.668 E(ANGL)=892.366 | | E(DIHE)=684.192 E(IMPR)=126.000 E(VDW )=812.709 E(ELEC)=-15834.674 | | E(HARM)=904.135 E(CDIH)=10.754 E(NCS )=0.000 E(NOE )=14.525 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8232.447 E(kin)=2999.853 temperature=201.723 | | Etotal =-11232.300 grad(E)=22.242 E(BOND)=1106.864 E(ANGL)=846.321 | | E(DIHE)=686.262 E(IMPR)=123.908 E(VDW )=705.150 E(ELEC)=-15690.032 | | E(HARM)=968.340 E(CDIH)=6.542 E(NCS )=0.000 E(NOE )=14.345 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.025 E(kin)=132.074 temperature=8.881 | | Etotal =135.302 grad(E)=1.393 E(BOND)=104.982 E(ANGL)=70.311 | | E(DIHE)=2.595 E(IMPR)=3.140 E(VDW )=48.065 E(ELEC)=93.296 | | E(HARM)=37.582 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=2.230 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8571.704 E(kin)=2838.842 temperature=190.896 | | Etotal =-11410.545 grad(E)=21.581 E(BOND)=1061.423 E(ANGL)=783.210 | | E(DIHE)=689.587 E(IMPR)=117.096 E(VDW )=732.389 E(ELEC)=-15692.900 | | E(HARM)=877.288 E(CDIH)=6.084 E(NCS )=0.000 E(NOE )=15.280 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=531.539 E(kin)=229.229 temperature=15.414 | | Etotal =396.296 grad(E)=1.824 E(BOND)=123.061 E(ANGL)=107.609 | | E(DIHE)=5.211 E(IMPR)=9.876 E(VDW )=53.576 E(ELEC)=86.683 | | E(HARM)=267.549 E(CDIH)=2.036 E(NCS )=0.000 E(NOE )=2.355 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484177 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-8283.084 E(kin)=3040.064 temperature=204.427 | | Etotal =-11323.148 grad(E)=21.209 E(BOND)=1012.876 E(ANGL)=771.164 | | E(DIHE)=689.530 E(IMPR)=112.475 E(VDW )=741.506 E(ELEC)=-15581.957 | | E(HARM)=908.489 E(CDIH)=7.165 E(NCS )=0.000 E(NOE )=15.604 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8341.744 E(kin)=2969.480 temperature=199.681 | | Etotal =-11311.224 grad(E)=21.968 E(BOND)=1082.988 E(ANGL)=811.568 | | E(DIHE)=687.774 E(IMPR)=110.145 E(VDW )=771.899 E(ELEC)=-15684.528 | | E(HARM)=887.792 E(CDIH)=5.308 E(NCS )=0.000 E(NOE )=15.829 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.556 E(kin)=113.756 temperature=7.649 | | Etotal =114.060 grad(E)=1.165 E(BOND)=101.793 E(ANGL)=57.852 | | E(DIHE)=1.964 E(IMPR)=7.416 E(VDW )=32.620 E(ELEC)=91.336 | | E(HARM)=15.453 E(CDIH)=2.984 E(NCS )=0.000 E(NOE )=1.822 | | E(COUP)=0.000 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)=-8495.050 E(kin)=2882.388 temperature=193.824 | | Etotal =-11377.438 grad(E)=21.710 E(BOND)=1068.611 E(ANGL)=792.662 | | E(DIHE)=688.982 E(IMPR)=114.779 E(VDW )=745.559 E(ELEC)=-15690.109 | | E(HARM)=880.789 E(CDIH)=5.825 E(NCS )=0.000 E(NOE )=15.463 | | 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 150 steps ----------------------- | E(kin)+E(total)=447.616 E(kin)=207.693 temperature=13.966 | | Etotal =333.510 grad(E)=1.644 E(BOND)=116.847 E(ANGL)=94.942 | | E(DIHE)=4.486 E(IMPR)=9.700 E(VDW )=51.139 E(ELEC)=88.349 | | E(HARM)=218.691 E(CDIH)=2.422 E(NCS )=0.000 E(NOE )=2.207 | | E(COUP)=0.000 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 484364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484578 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8274.903 E(kin)=2869.735 temperature=192.973 | | Etotal =-11144.638 grad(E)=22.816 E(BOND)=1115.669 E(ANGL)=786.728 | | E(DIHE)=695.228 E(IMPR)=92.320 E(VDW )=799.876 E(ELEC)=-15519.277 | | E(HARM)=859.015 E(CDIH)=8.788 E(NCS )=0.000 E(NOE )=17.015 | | 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)=-8263.824 E(kin)=2971.898 temperature=199.843 | | Etotal =-11235.723 grad(E)=22.132 E(BOND)=1078.068 E(ANGL)=796.710 | | E(DIHE)=689.017 E(IMPR)=109.351 E(VDW )=725.843 E(ELEC)=-15574.128 | | E(HARM)=917.117 E(CDIH)=6.171 E(NCS )=0.000 E(NOE )=16.127 | | E(COUP)=0.000 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)=24.167 E(kin)=79.491 temperature=5.345 | | Etotal =78.701 grad(E)=0.787 E(BOND)=90.913 E(ANGL)=46.482 | | E(DIHE)=2.915 E(IMPR)=6.217 E(VDW )=26.085 E(ELEC)=75.595 | | E(HARM)=28.076 E(CDIH)=1.772 E(NCS )=0.000 E(NOE )=1.402 | | E(COUP)=0.000 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)=-8437.244 E(kin)=2904.766 temperature=195.329 | | Etotal =-11342.009 grad(E)=21.815 E(BOND)=1070.975 E(ANGL)=793.674 | | E(DIHE)=688.991 E(IMPR)=113.422 E(VDW )=740.630 E(ELEC)=-15661.114 | | E(HARM)=889.871 E(CDIH)=5.912 E(NCS )=0.000 E(NOE )=15.629 | | E(COUP)=0.000 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)=400.551 E(kin)=188.240 temperature=12.658 | | Etotal =297.886 grad(E)=1.488 E(BOND)=111.009 E(ANGL)=85.462 | | E(DIHE)=4.149 E(IMPR)=9.260 E(VDW )=46.951 E(ELEC)=99.021 | | E(HARM)=190.562 E(CDIH)=2.282 E(NCS )=0.000 E(NOE )=2.056 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28550 -7.05359 -26.22013 velocity [A/ps] : -0.01357 0.06923 0.03740 ang. mom. [amu A/ps] : 168287.83975 -5900.66584 53386.32829 kin. ener. [Kcal/mol] : 1.90072 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28550 -7.05359 -26.22013 velocity [A/ps] : -0.03957 0.01683 -0.01683 ang. mom. [amu A/ps] :-171562.69171 27048.80304-109553.52968 kin. ener. [Kcal/mol] : 0.63568 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28550 -7.05359 -26.22013 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)=-7430.817 E(kin)=4572.837 temperature=307.497 | | Etotal =-12003.654 grad(E)=22.430 E(BOND)=1115.669 E(ANGL)=786.728 | | E(DIHE)=695.228 E(IMPR)=92.320 E(VDW )=799.876 E(ELEC)=-15519.277 | | E(HARM)=0.000 E(CDIH)=8.788 E(NCS )=0.000 E(NOE )=17.015 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484552 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-5284.141 E(kin)=4295.627 temperature=288.857 | | Etotal =-9579.767 grad(E)=30.098 E(BOND)=1816.897 E(ANGL)=1215.049 | | E(DIHE)=691.663 E(IMPR)=137.964 E(VDW )=624.145 E(ELEC)=-15442.535 | | E(HARM)=1347.918 E(CDIH)=10.822 E(NCS )=0.000 E(NOE )=18.310 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6163.396 E(kin)=4109.616 temperature=276.348 | | Etotal =-10273.012 grad(E)=27.846 E(BOND)=1536.569 E(ANGL)=1083.176 | | E(DIHE)=692.008 E(IMPR)=118.830 E(VDW )=736.536 E(ELEC)=-15528.410 | | E(HARM)=1062.360 E(CDIH)=7.809 E(NCS )=0.000 E(NOE )=18.110 | | E(COUP)=0.000 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)=725.801 E(kin)=211.606 temperature=14.229 | | Etotal =634.333 grad(E)=1.745 E(BOND)=129.397 E(ANGL)=115.759 | | E(DIHE)=4.339 E(IMPR)=15.481 E(VDW )=87.290 E(ELEC)=107.599 | | E(HARM)=465.825 E(CDIH)=2.786 E(NCS )=0.000 E(NOE )=1.704 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485047 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485214 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485213 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-5399.859 E(kin)=4374.471 temperature=294.158 | | Etotal =-9774.330 grad(E)=30.244 E(BOND)=1749.493 E(ANGL)=1292.046 | | E(DIHE)=685.729 E(IMPR)=143.256 E(VDW )=823.513 E(ELEC)=-15714.726 | | E(HARM)=1224.896 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=11.763 | | 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)=-5313.104 E(kin)=4482.707 temperature=301.437 | | Etotal =-9795.811 grad(E)=29.320 E(BOND)=1672.390 E(ANGL)=1191.024 | | E(DIHE)=692.034 E(IMPR)=140.234 E(VDW )=711.106 E(ELEC)=-15473.488 | | E(HARM)=1243.684 E(CDIH)=9.828 E(NCS )=0.000 E(NOE )=17.376 | | E(COUP)=0.000 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)=48.978 E(kin)=95.554 temperature=6.425 | | Etotal =108.363 grad(E)=0.905 E(BOND)=88.011 E(ANGL)=66.605 | | E(DIHE)=3.185 E(IMPR)=2.773 E(VDW )=50.786 E(ELEC)=118.786 | | E(HARM)=24.982 E(CDIH)=2.032 E(NCS )=0.000 E(NOE )=2.591 | | E(COUP)=0.000 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)=-5738.250 E(kin)=4296.162 temperature=288.892 | | Etotal =-10034.411 grad(E)=28.583 E(BOND)=1604.480 E(ANGL)=1137.100 | | E(DIHE)=692.021 E(IMPR)=129.532 E(VDW )=723.821 E(ELEC)=-15500.949 | | E(HARM)=1153.022 E(CDIH)=8.819 E(NCS )=0.000 E(NOE )=17.743 | | E(COUP)=0.000 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)=667.340 E(kin)=248.502 temperature=16.710 | | Etotal =513.800 grad(E)=1.574 E(BOND)=129.833 E(ANGL)=108.747 | | E(DIHE)=3.806 E(IMPR)=15.434 E(VDW )=72.533 E(ELEC)=116.610 | | E(HARM)=342.094 E(CDIH)=2.639 E(NCS )=0.000 E(NOE )=2.223 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484923 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484670 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-5372.427 E(kin)=4490.756 temperature=301.978 | | Etotal =-9863.183 grad(E)=28.830 E(BOND)=1601.592 E(ANGL)=1158.877 | | E(DIHE)=678.745 E(IMPR)=127.127 E(VDW )=683.606 E(ELEC)=-15373.121 | | E(HARM)=1234.971 E(CDIH)=6.244 E(NCS )=0.000 E(NOE )=18.776 | | E(COUP)=0.000 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)=-5404.190 E(kin)=4458.324 temperature=299.797 | | Etotal =-9862.514 grad(E)=29.104 E(BOND)=1644.632 E(ANGL)=1184.587 | | E(DIHE)=679.042 E(IMPR)=132.039 E(VDW )=765.310 E(ELEC)=-15512.135 | | E(HARM)=1217.702 E(CDIH)=8.044 E(NCS )=0.000 E(NOE )=18.263 | | 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)=17.338 E(kin)=79.888 temperature=5.372 | | Etotal =82.303 grad(E)=0.843 E(BOND)=68.027 E(ANGL)=57.408 | | E(DIHE)=3.480 E(IMPR)=3.675 E(VDW )=52.790 E(ELEC)=78.457 | | E(HARM)=21.993 E(CDIH)=1.977 E(NCS )=0.000 E(NOE )=3.266 | | E(COUP)=0.000 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)=-5626.897 E(kin)=4350.216 temperature=292.527 | | Etotal =-9977.112 grad(E)=28.757 E(BOND)=1617.864 E(ANGL)=1152.929 | | E(DIHE)=687.695 E(IMPR)=130.368 E(VDW )=737.651 E(ELEC)=-15504.678 | | E(HARM)=1174.582 E(CDIH)=8.561 E(NCS )=0.000 E(NOE )=17.917 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=567.269 E(kin)=221.675 temperature=14.906 | | Etotal =429.905 grad(E)=1.396 E(BOND)=114.624 E(ANGL)=97.384 | | E(DIHE)=7.150 E(IMPR)=12.834 E(VDW )=69.418 E(ELEC)=105.570 | | E(HARM)=281.264 E(CDIH)=2.465 E(NCS )=0.000 E(NOE )=2.629 | | E(COUP)=0.000 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 484597 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484725 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5469.642 E(kin)=4555.774 temperature=306.350 | | Etotal =-10025.416 grad(E)=28.261 E(BOND)=1564.847 E(ANGL)=1097.209 | | E(DIHE)=687.678 E(IMPR)=122.028 E(VDW )=769.623 E(ELEC)=-15401.240 | | E(HARM)=1100.403 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=25.603 | | E(COUP)=0.000 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)=-5408.097 E(kin)=4479.973 temperature=301.253 | | Etotal =-9888.070 grad(E)=29.086 E(BOND)=1640.618 E(ANGL)=1162.537 | | E(DIHE)=683.107 E(IMPR)=129.413 E(VDW )=731.954 E(ELEC)=-15476.576 | | E(HARM)=1212.858 E(CDIH)=7.651 E(NCS )=0.000 E(NOE )=20.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.470 E(kin)=63.637 temperature=4.279 | | Etotal =75.348 grad(E)=0.689 E(BOND)=84.991 E(ANGL)=41.233 | | E(DIHE)=6.179 E(IMPR)=6.238 E(VDW )=23.978 E(ELEC)=76.724 | | E(HARM)=49.718 E(CDIH)=2.087 E(NCS )=0.000 E(NOE )=5.231 | | E(COUP)=0.000 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)=-5572.197 E(kin)=4382.655 temperature=294.709 | | Etotal =-9954.852 grad(E)=28.839 E(BOND)=1623.552 E(ANGL)=1155.331 | | E(DIHE)=686.548 E(IMPR)=130.129 E(VDW )=736.227 E(ELEC)=-15497.652 | | E(HARM)=1184.151 E(CDIH)=8.333 E(NCS )=0.000 E(NOE )=18.529 | | 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 200 steps ----------------------- | E(kin)+E(total)=500.602 E(kin)=202.544 temperature=13.620 | | Etotal =376.191 grad(E)=1.265 E(BOND)=108.429 E(ANGL)=86.920 | | E(DIHE)=7.200 E(IMPR)=11.551 E(VDW )=61.351 E(ELEC)=99.892 | | E(HARM)=245.408 E(CDIH)=2.409 E(NCS )=0.000 E(NOE )=3.627 | | E(COUP)=0.000 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] : 9.28635 -7.05015 -26.22090 velocity [A/ps] : 0.04480 0.01480 0.00669 ang. mom. [amu A/ps] : 88672.21599 165072.21395 -60606.86363 kin. ener. [Kcal/mol] : 0.67688 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28635 -7.05015 -26.22090 velocity [A/ps] : 0.05044 0.01042 0.02819 ang. mom. [amu A/ps] : 21807.36286 69021.10063 393831.14949 kin. ener. [Kcal/mol] : 1.02790 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28635 -7.05015 -26.22090 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)=-5252.341 E(kin)=5873.478 temperature=394.958 | | Etotal =-11125.819 grad(E)=27.851 E(BOND)=1564.847 E(ANGL)=1097.209 | | E(DIHE)=687.678 E(IMPR)=122.028 E(VDW )=769.623 E(ELEC)=-15401.240 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=25.603 | | E(COUP)=0.000 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 484557 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-2377.647 E(kin)=5798.351 temperature=389.906 | | Etotal =-8175.999 grad(E)=33.993 E(BOND)=2200.489 E(ANGL)=1593.230 | | E(DIHE)=687.015 E(IMPR)=168.066 E(VDW )=588.253 E(ELEC)=-15160.297 | | E(HARM)=1711.474 E(CDIH)=15.559 E(NCS )=0.000 E(NOE )=20.213 | | E(COUP)=0.000 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)=-3584.160 E(kin)=5476.749 temperature=368.280 | | Etotal =-9060.910 grad(E)=32.279 E(BOND)=1981.835 E(ANGL)=1439.838 | | E(DIHE)=684.387 E(IMPR)=149.896 E(VDW )=745.893 E(ELEC)=-15402.306 | | E(HARM)=1309.944 E(CDIH)=9.997 E(NCS )=0.000 E(NOE )=19.607 | | E(COUP)=0.000 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)=957.918 E(kin)=225.999 temperature=15.197 | | Etotal =839.747 grad(E)=1.581 E(BOND)=151.643 E(ANGL)=127.205 | | E(DIHE)=2.616 E(IMPR)=12.802 E(VDW )=100.236 E(ELEC)=144.748 | | E(HARM)=584.874 E(CDIH)=2.666 E(NCS )=0.000 E(NOE )=1.758 | | E(COUP)=0.000 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 485127 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485473 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-2374.661 E(kin)=5892.795 temperature=396.257 | | Etotal =-8267.457 grad(E)=34.865 E(BOND)=2231.734 E(ANGL)=1670.125 | | E(DIHE)=677.605 E(IMPR)=162.858 E(VDW )=802.475 E(ELEC)=-15407.505 | | E(HARM)=1552.430 E(CDIH)=22.092 E(NCS )=0.000 E(NOE )=20.729 | | E(COUP)=0.000 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)=-2372.508 E(kin)=5952.995 temperature=400.305 | | Etotal =-8325.502 grad(E)=34.044 E(BOND)=2169.982 E(ANGL)=1589.608 | | E(DIHE)=683.552 E(IMPR)=164.121 E(VDW )=671.274 E(ELEC)=-15203.905 | | E(HARM)=1565.679 E(CDIH)=12.412 E(NCS )=0.000 E(NOE )=21.775 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=22.293 E(kin)=93.362 temperature=6.278 | | Etotal =94.387 grad(E)=0.817 E(BOND)=81.247 E(ANGL)=64.281 | | E(DIHE)=5.013 E(IMPR)=3.619 E(VDW )=69.983 E(ELEC)=75.735 | | E(HARM)=51.411 E(CDIH)=4.372 E(NCS )=0.000 E(NOE )=2.789 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2978.334 E(kin)=5714.872 temperature=384.293 | | Etotal =-8693.206 grad(E)=33.162 E(BOND)=2075.908 E(ANGL)=1514.723 | | E(DIHE)=683.969 E(IMPR)=157.009 E(VDW )=708.583 E(ELEC)=-15303.106 | | E(HARM)=1437.811 E(CDIH)=11.205 E(NCS )=0.000 E(NOE )=20.691 | | 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 100 steps ----------------------- | E(kin)+E(total)=908.888 E(kin)=294.276 temperature=19.788 | | Etotal =701.604 grad(E)=1.537 E(BOND)=153.780 E(ANGL)=125.556 | | E(DIHE)=4.020 E(IMPR)=11.793 E(VDW )=94.151 E(ELEC)=152.265 | | E(HARM)=434.408 E(CDIH)=3.817 E(NCS )=0.000 E(NOE )=2.571 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485294 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485009 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-2480.248 E(kin)=5892.872 temperature=396.262 | | Etotal =-8373.120 grad(E)=34.089 E(BOND)=2194.430 E(ANGL)=1550.184 | | E(DIHE)=678.754 E(IMPR)=132.097 E(VDW )=714.477 E(ELEC)=-15197.203 | | E(HARM)=1526.444 E(CDIH)=10.777 E(NCS )=0.000 E(NOE )=16.921 | | E(COUP)=0.000 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)=-2465.413 E(kin)=5963.845 temperature=401.035 | | Etotal =-8429.258 grad(E)=33.935 E(BOND)=2156.772 E(ANGL)=1548.163 | | E(DIHE)=679.277 E(IMPR)=147.485 E(VDW )=767.862 E(ELEC)=-15254.996 | | E(HARM)=1492.598 E(CDIH)=12.036 E(NCS )=0.000 E(NOE )=21.546 | | E(COUP)=0.000 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)=58.477 E(kin)=74.956 temperature=5.040 | | Etotal =84.960 grad(E)=0.566 E(BOND)=55.466 E(ANGL)=57.963 | | E(DIHE)=4.909 E(IMPR)=8.112 E(VDW )=38.644 E(ELEC)=80.186 | | E(HARM)=26.509 E(CDIH)=2.512 E(NCS )=0.000 E(NOE )=3.574 | | E(COUP)=0.000 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)=-2807.360 E(kin)=5797.863 temperature=389.873 | | Etotal =-8605.223 grad(E)=33.419 E(BOND)=2102.863 E(ANGL)=1525.870 | | E(DIHE)=682.405 E(IMPR)=153.834 E(VDW )=728.343 E(ELEC)=-15287.069 | | E(HARM)=1456.073 E(CDIH)=11.482 E(NCS )=0.000 E(NOE )=20.976 | | E(COUP)=0.000 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)=781.231 E(kin)=270.888 temperature=18.216 | | Etotal =588.263 grad(E)=1.347 E(BOND)=135.070 E(ANGL)=108.986 | | E(DIHE)=4.868 E(IMPR)=11.611 E(VDW )=84.784 E(ELEC)=134.588 | | E(HARM)=355.961 E(CDIH)=3.460 E(NCS )=0.000 E(NOE )=2.971 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484705 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484863 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2581.028 E(kin)=6057.152 temperature=407.309 | | Etotal =-8638.180 grad(E)=32.950 E(BOND)=2056.880 E(ANGL)=1499.647 | | E(DIHE)=675.585 E(IMPR)=141.553 E(VDW )=759.882 E(ELEC)=-15209.110 | | E(HARM)=1396.303 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=29.611 | | E(COUP)=0.000 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)=-2498.194 E(kin)=5969.021 temperature=401.383 | | Etotal =-8467.215 grad(E)=33.855 E(BOND)=2140.067 E(ANGL)=1541.254 | | E(DIHE)=677.938 E(IMPR)=145.780 E(VDW )=699.327 E(ELEC)=-15221.337 | | E(HARM)=1518.292 E(CDIH)=8.952 E(NCS )=0.000 E(NOE )=22.511 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=38.443 E(kin)=56.090 temperature=3.772 | | Etotal =75.082 grad(E)=0.483 E(BOND)=67.395 E(ANGL)=44.488 | | E(DIHE)=3.077 E(IMPR)=4.258 E(VDW )=25.561 E(ELEC)=57.762 | | E(HARM)=60.361 E(CDIH)=2.780 E(NCS )=0.000 E(NOE )=4.577 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2730.069 E(kin)=5840.653 temperature=392.751 | | Etotal =-8570.721 grad(E)=33.528 E(BOND)=2112.164 E(ANGL)=1529.716 | | E(DIHE)=681.288 E(IMPR)=151.821 E(VDW )=721.089 E(ELEC)=-15270.636 | | E(HARM)=1471.628 E(CDIH)=10.849 E(NCS )=0.000 E(NOE )=21.360 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=689.951 E(kin)=247.618 temperature=16.651 | | Etotal =514.315 grad(E)=1.206 E(BOND)=122.793 E(ANGL)=97.199 | | E(DIHE)=4.887 E(IMPR)=10.854 E(VDW )=75.581 E(ELEC)=123.409 | | E(HARM)=310.914 E(CDIH)=3.480 E(NCS )=0.000 E(NOE )=3.507 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28794 -7.04455 -26.21592 velocity [A/ps] : 0.00329 0.02520 -0.00607 ang. mom. [amu A/ps] : -11508.26770 -4865.22617 254253.63784 kin. ener. [Kcal/mol] : 0.20357 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28794 -7.04455 -26.21592 velocity [A/ps] : -0.05668 0.01609 -0.05924 ang. mom. [amu A/ps] :-231102.20645 371833.95017 -24915.72790 kin. ener. [Kcal/mol] : 2.08082 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28794 -7.04455 -26.21592 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)=-2587.162 E(kin)=7447.321 temperature=500.790 | | Etotal =-10034.483 grad(E)=32.455 E(BOND)=2056.880 E(ANGL)=1499.647 | | E(DIHE)=675.585 E(IMPR)=141.553 E(VDW )=759.882 E(ELEC)=-15209.110 | | E(HARM)=0.000 E(CDIH)=11.469 E(NCS )=0.000 E(NOE )=29.611 | | E(COUP)=0.000 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 485126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485188 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=680.240 E(kin)=7262.091 temperature=488.334 | | Etotal =-6581.851 grad(E)=38.483 E(BOND)=2888.265 E(ANGL)=1970.409 | | E(DIHE)=679.364 E(IMPR)=165.617 E(VDW )=525.650 E(ELEC)=-14910.686 | | E(HARM)=2066.808 E(CDIH)=7.587 E(NCS )=0.000 E(NOE )=25.135 | | E(COUP)=0.000 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)=-769.146 E(kin)=6897.330 temperature=463.806 | | Etotal =-7666.476 grad(E)=36.647 E(BOND)=2488.666 E(ANGL)=1832.663 | | E(DIHE)=678.856 E(IMPR)=156.712 E(VDW )=684.091 E(ELEC)=-15067.080 | | E(HARM)=1522.165 E(CDIH)=10.278 E(NCS )=0.000 E(NOE )=27.172 | | E(COUP)=0.000 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)=1096.776 E(kin)=238.509 temperature=16.038 | | Etotal =998.391 grad(E)=1.549 E(BOND)=177.521 E(ANGL)=149.630 | | E(DIHE)=1.594 E(IMPR)=8.750 E(VDW )=105.626 E(ELEC)=150.862 | | E(HARM)=702.846 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=4.629 | | E(COUP)=0.000 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 485474 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485787 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485939 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=639.219 E(kin)=7300.197 temperature=490.897 | | Etotal =-6660.978 grad(E)=39.539 E(BOND)=2766.315 E(ANGL)=2087.415 | | E(DIHE)=686.557 E(IMPR)=156.471 E(VDW )=733.442 E(ELEC)=-14967.128 | | E(HARM)=1829.063 E(CDIH)=15.195 E(NCS )=0.000 E(NOE )=31.692 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=657.797 E(kin)=7446.324 temperature=500.723 | | Etotal =-6788.527 grad(E)=38.545 E(BOND)=2712.486 E(ANGL)=1979.469 | | E(DIHE)=686.876 E(IMPR)=167.730 E(VDW )=640.552 E(ELEC)=-14864.816 | | E(HARM)=1849.695 E(CDIH)=13.499 E(NCS )=0.000 E(NOE )=25.982 | | E(COUP)=0.000 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)=47.179 E(kin)=117.174 temperature=7.879 | | Etotal =122.981 grad(E)=0.898 E(BOND)=98.661 E(ANGL)=69.877 | | E(DIHE)=4.296 E(IMPR)=5.412 E(VDW )=54.376 E(ELEC)=69.163 | | E(HARM)=72.716 E(CDIH)=4.547 E(NCS )=0.000 E(NOE )=4.907 | | E(COUP)=0.000 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)=-55.675 E(kin)=7171.827 temperature=482.265 | | Etotal =-7227.501 grad(E)=37.596 E(BOND)=2600.576 E(ANGL)=1906.066 | | E(DIHE)=682.866 E(IMPR)=162.221 E(VDW )=662.322 E(ELEC)=-14965.948 | | E(HARM)=1685.930 E(CDIH)=11.889 E(NCS )=0.000 E(NOE )=26.577 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1054.331 E(kin)=332.651 temperature=22.369 | | Etotal =835.855 grad(E)=1.582 E(BOND)=182.065 E(ANGL)=137.927 | | E(DIHE)=5.155 E(IMPR)=9.125 E(VDW )=86.780 E(ELEC)=154.917 | | E(HARM)=525.794 E(CDIH)=4.324 E(NCS )=0.000 E(NOE )=4.807 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 485813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485263 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=444.329 E(kin)=7432.400 temperature=499.787 | | Etotal =-6988.071 grad(E)=38.174 E(BOND)=2575.412 E(ANGL)=1879.923 | | E(DIHE)=675.411 E(IMPR)=148.238 E(VDW )=702.257 E(ELEC)=-14803.669 | | E(HARM)=1777.237 E(CDIH)=15.016 E(NCS )=0.000 E(NOE )=42.104 | | E(COUP)=0.000 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)=497.499 E(kin)=7468.110 temperature=502.188 | | Etotal =-6970.611 grad(E)=38.312 E(BOND)=2664.095 E(ANGL)=1933.672 | | E(DIHE)=676.870 E(IMPR)=150.696 E(VDW )=716.046 E(ELEC)=-14943.009 | | E(HARM)=1793.667 E(CDIH)=12.061 E(NCS )=0.000 E(NOE )=25.292 | | E(COUP)=0.000 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)=85.072 E(kin)=83.741 temperature=5.631 | | Etotal =100.878 grad(E)=0.602 E(BOND)=74.628 E(ANGL)=62.253 | | E(DIHE)=2.858 E(IMPR)=5.523 E(VDW )=38.855 E(ELEC)=58.296 | | E(HARM)=14.694 E(CDIH)=4.014 E(NCS )=0.000 E(NOE )=8.584 | | 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 150 steps ----------------------------- | E(kin)+E(total)=128.717 E(kin)=7270.588 temperature=488.906 | | Etotal =-7141.871 grad(E)=37.835 E(BOND)=2621.749 E(ANGL)=1915.268 | | E(DIHE)=680.867 E(IMPR)=158.379 E(VDW )=680.230 E(ELEC)=-14958.302 | | E(HARM)=1721.843 E(CDIH)=11.946 E(NCS )=0.000 E(NOE )=26.148 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=900.827 E(kin)=309.219 temperature=20.793 | | Etotal =695.576 grad(E)=1.380 E(BOND)=157.644 E(ANGL)=118.928 | | E(DIHE)=5.332 E(IMPR)=9.757 E(VDW )=78.518 E(ELEC)=131.336 | | E(HARM)=432.386 E(CDIH)=4.224 E(NCS )=0.000 E(NOE )=6.351 | | 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 484998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484627 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=505.842 E(kin)=7411.230 temperature=498.363 | | Etotal =-6905.387 grad(E)=37.808 E(BOND)=2671.848 E(ANGL)=1888.667 | | E(DIHE)=686.816 E(IMPR)=177.653 E(VDW )=664.712 E(ELEC)=-14850.967 | | E(HARM)=1810.761 E(CDIH)=14.695 E(NCS )=0.000 E(NOE )=30.427 | | E(COUP)=0.000 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)=434.543 E(kin)=7425.362 temperature=499.313 | | Etotal =-6990.819 grad(E)=38.168 E(BOND)=2662.837 E(ANGL)=1930.002 | | E(DIHE)=680.289 E(IMPR)=167.408 E(VDW )=684.963 E(ELEC)=-14948.190 | | E(HARM)=1789.196 E(CDIH)=14.476 E(NCS )=0.000 E(NOE )=28.200 | | E(COUP)=0.000 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)=31.575 E(kin)=64.120 temperature=4.312 | | Etotal =76.060 grad(E)=0.446 E(BOND)=72.790 E(ANGL)=59.082 | | E(DIHE)=5.070 E(IMPR)=8.569 E(VDW )=26.742 E(ELEC)=76.392 | | E(HARM)=18.784 E(CDIH)=3.135 E(NCS )=0.000 E(NOE )=5.019 | | E(COUP)=0.000 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)=205.173 E(kin)=7309.282 temperature=491.508 | | Etotal =-7104.108 grad(E)=37.918 E(BOND)=2632.021 E(ANGL)=1918.951 | | E(DIHE)=680.723 E(IMPR)=160.636 E(VDW )=681.413 E(ELEC)=-14955.774 | | E(HARM)=1738.681 E(CDIH)=12.578 E(NCS )=0.000 E(NOE )=26.661 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=791.456 E(kin)=277.906 temperature=18.688 | | Etotal =607.119 grad(E)=1.224 E(BOND)=142.407 E(ANGL)=107.337 | | E(DIHE)=5.274 E(IMPR)=10.249 E(VDW )=69.331 E(ELEC)=120.063 | | E(HARM)=375.709 E(CDIH)=4.128 E(NCS )=0.000 E(NOE )=6.111 | | E(COUP)=0.000 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] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.00811 0.02358 -0.00438 ang. mom. [amu A/ps] :-116171.84271 110936.64316 198889.91537 kin. ener. [Kcal/mol] : 0.19104 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4989 SELRPN: 0 atoms have been selected out of 4989 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.00468 -0.04581 0.05375 ang. mom. [amu A/ps] :-244450.16471 78584.53495 -55652.30320 kin. ener. [Kcal/mol] : 1.49332 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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 12709 exclusions, 4287 interactions(1-4) and 8422 GB exclusions NBONDS: found 484597 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)=123.618 E(kin)=7466.134 temperature=502.055 | | Etotal =-7342.516 grad(E)=37.365 E(BOND)=2671.848 E(ANGL)=1888.667 | | E(DIHE)=2060.448 E(IMPR)=177.653 E(VDW )=664.712 E(ELEC)=-14850.967 | | E(HARM)=0.000 E(CDIH)=14.695 E(NCS )=0.000 E(NOE )=30.427 | | E(COUP)=0.000 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 484327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-27.405 E(kin)=7496.040 temperature=504.066 | | Etotal =-7523.444 grad(E)=36.849 E(BOND)=2493.622 E(ANGL)=2148.997 | | E(DIHE)=1730.183 E(IMPR)=187.316 E(VDW )=518.237 E(ELEC)=-14652.465 | | E(HARM)=0.000 E(CDIH)=15.451 E(NCS )=0.000 E(NOE )=35.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=43.068 E(kin)=7454.488 temperature=501.272 | | Etotal =-7411.420 grad(E)=36.902 E(BOND)=2560.604 E(ANGL)=2009.101 | | E(DIHE)=1866.141 E(IMPR)=188.737 E(VDW )=736.056 E(ELEC)=-14823.992 | | E(HARM)=0.000 E(CDIH)=15.479 E(NCS )=0.000 E(NOE )=36.454 | | E(COUP)=0.000 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)=36.179 E(kin)=71.980 temperature=4.840 | | Etotal =74.090 grad(E)=0.196 E(BOND)=71.482 E(ANGL)=87.373 | | E(DIHE)=95.427 E(IMPR)=12.392 E(VDW )=112.038 E(ELEC)=100.764 | | E(HARM)=0.000 E(CDIH)=3.385 E(NCS )=0.000 E(NOE )=5.182 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 484473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 484797 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485444 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 485676 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-545.175 E(kin)=7363.414 temperature=495.148 | | Etotal =-7908.588 grad(E)=36.549 E(BOND)=2419.750 E(ANGL)=2160.392 | | E(DIHE)=1681.459 E(IMPR)=202.295 E(VDW )=429.547 E(ELEC)=-14860.723 | | E(HARM)=0.000 E(CDIH)=17.677 E(NCS )=0.000 E(NOE )=41.014 | | 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)=-358.552 E(kin)=7496.714 temperature=504.111 | | Etotal =-7855.266 grad(E)=36.275 E(BOND)=2484.513 E(ANGL)=2083.801 | | E(DIHE)=1699.367 E(IMPR)=197.486 E(VDW )=470.846 E(ELEC)=-14838.929 | | E(HARM)=0.000 E(CDIH)=15.753 E(NCS )=0.000 E(NOE )=31.895 | | 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)=163.388 E(kin)=63.695 temperature=4.283 | | Etotal =144.528 grad(E)=0.446 E(BOND)=53.242 E(ANGL)=53.163 | | E(DIHE)=15.003 E(IMPR)=9.704 E(VDW )=36.837 E(ELEC)=66.096 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=3.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-157.742 E(kin)=7475.601 temperature=502.692 | | Etotal =-7633.343 grad(E)=36.588 E(BOND)=2522.559 E(ANGL)=2046.451 | | E(DIHE)=1782.754 E(IMPR)=193.112 E(VDW )=603.451 E(ELEC)=-14831.461 | | E(HARM)=0.000 E(CDIH)=15.616 E(NCS )=0.000 E(NOE )=34.175 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=233.081 E(kin)=71.168 temperature=4.786 | | Etotal =249.877 grad(E)=0.466 E(BOND)=73.619 E(ANGL)=81.395 | | E(DIHE)=107.792 E(IMPR)=11.958 E(VDW )=156.649 E(ELEC)=85.539 | | E(HARM)=0.000 E(CDIH)=3.346 E(NCS )=0.000 E(NOE )=4.972 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 486473 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487352 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 487959 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 488867 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 489684 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-705.368 E(kin)=7503.491 temperature=504.567 | | Etotal =-8208.860 grad(E)=36.495 E(BOND)=2381.079 E(ANGL)=2161.206 | | E(DIHE)=1647.374 E(IMPR)=223.626 E(VDW )=524.920 E(ELEC)=-15210.263 | | E(HARM)=0.000 E(CDIH)=12.602 E(NCS )=0.000 E(NOE )=50.596 | | E(COUP)=0.000 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)=-606.272 E(kin)=7459.872 temperature=501.634 | | Etotal =-8066.145 grad(E)=35.980 E(BOND)=2442.939 E(ANGL)=2087.449 | | E(DIHE)=1669.427 E(IMPR)=211.322 E(VDW )=493.667 E(ELEC)=-15031.592 | | E(HARM)=0.000 E(CDIH)=13.224 E(NCS )=0.000 E(NOE )=47.418 | | E(COUP)=0.000 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)=54.112 E(kin)=61.721 temperature=4.150 | | Etotal =89.786 grad(E)=0.465 E(BOND)=57.450 E(ANGL)=56.599 | | E(DIHE)=9.351 E(IMPR)=9.739 E(VDW )=33.119 E(ELEC)=124.223 | | E(HARM)=0.000 E(CDIH)=4.291 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 150 steps ----------------------------- | E(kin)+E(total)=-307.252 E(kin)=7470.358 temperature=502.339 | | Etotal =-7777.610 grad(E)=36.386 E(BOND)=2496.019 E(ANGL)=2060.117 | | E(DIHE)=1744.978 E(IMPR)=199.182 E(VDW )=566.857 E(ELEC)=-14898.171 | | E(HARM)=0.000 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=38.589 | | 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 150 steps ----------------------- | E(kin)+E(total)=286.182 E(kin)=68.566 temperature=4.611 | | Etotal =293.154 grad(E)=0.547 E(BOND)=78.243 E(ANGL)=76.539 | | E(DIHE)=103.098 E(IMPR)=14.165 E(VDW )=139.295 E(ELEC)=137.558 | | E(HARM)=0.000 E(CDIH)=3.856 E(NCS )=0.000 E(NOE )=8.377 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 490368 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 491517 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 492415 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 493611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 494842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1050.661 E(kin)=7371.850 temperature=495.715 | | Etotal =-8422.511 grad(E)=35.892 E(BOND)=2378.219 E(ANGL)=2156.279 | | E(DIHE)=1601.028 E(IMPR)=211.001 E(VDW )=500.809 E(ELEC)=-15322.469 | | E(HARM)=0.000 E(CDIH)=16.125 E(NCS )=0.000 E(NOE )=36.497 | | E(COUP)=0.000 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)=-923.289 E(kin)=7474.446 temperature=502.614 | | Etotal =-8397.735 grad(E)=35.677 E(BOND)=2407.821 E(ANGL)=2096.202 | | E(DIHE)=1639.629 E(IMPR)=214.332 E(VDW )=485.531 E(ELEC)=-15289.200 | | E(HARM)=0.000 E(CDIH)=14.342 E(NCS )=0.000 E(NOE )=33.609 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=109.336 E(kin)=62.088 temperature=4.175 | | Etotal =114.272 grad(E)=0.523 E(BOND)=57.097 E(ANGL)=58.987 | | E(DIHE)=17.915 E(IMPR)=4.644 E(VDW )=38.798 E(ELEC)=41.656 | | E(HARM)=0.000 E(CDIH)=2.975 E(NCS )=0.000 E(NOE )=9.490 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-461.262 E(kin)=7471.380 temperature=502.408 | | Etotal =-7932.642 grad(E)=36.208 E(BOND)=2473.969 E(ANGL)=2069.138 | | E(DIHE)=1718.641 E(IMPR)=202.969 E(VDW )=546.525 E(ELEC)=-14995.928 | | E(HARM)=0.000 E(CDIH)=14.700 E(NCS )=0.000 E(NOE )=37.344 | | E(COUP)=0.000 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)=368.199 E(kin)=67.029 temperature=4.507 | | Etotal =373.929 grad(E)=0.622 E(BOND)=82.856 E(ANGL)=74.213 | | E(DIHE)=100.663 E(IMPR)=14.104 E(VDW )=127.157 E(ELEC)=208.074 | | E(HARM)=0.000 E(CDIH)=3.662 E(NCS )=0.000 E(NOE )=8.933 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 496260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 497518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 498878 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 500518 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 502071 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-1342.561 E(kin)=7479.207 temperature=502.934 | | Etotal =-8821.768 grad(E)=35.007 E(BOND)=2348.524 E(ANGL)=2135.062 | | E(DIHE)=1545.387 E(IMPR)=219.335 E(VDW )=711.245 E(ELEC)=-15831.086 | | E(HARM)=0.000 E(CDIH)=20.860 E(NCS )=0.000 E(NOE )=28.904 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1158.218 E(kin)=7472.752 temperature=502.500 | | Etotal =-8630.970 grad(E)=35.467 E(BOND)=2388.836 E(ANGL)=2151.667 | | E(DIHE)=1578.808 E(IMPR)=223.731 E(VDW )=612.501 E(ELEC)=-15645.913 | | E(HARM)=0.000 E(CDIH)=17.931 E(NCS )=0.000 E(NOE )=41.469 | | 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 50 steps ----------------------- | E(kin)+E(total)=124.277 E(kin)=59.281 temperature=3.986 | | Etotal =145.538 grad(E)=0.376 E(BOND)=50.450 E(ANGL)=52.333 | | E(DIHE)=23.670 E(IMPR)=5.742 E(VDW )=35.857 E(ELEC)=132.589 | | E(HARM)=0.000 E(CDIH)=3.920 E(NCS )=0.000 E(NOE )=7.932 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 250 steps ----------------------------- | E(kin)+E(total)=-600.653 E(kin)=7471.654 temperature=502.426 | | Etotal =-8072.307 grad(E)=36.060 E(BOND)=2456.943 E(ANGL)=2085.644 | | E(DIHE)=1690.674 E(IMPR)=207.122 E(VDW )=559.721 E(ELEC)=-15125.925 | | E(HARM)=0.000 E(CDIH)=15.346 E(NCS )=0.000 E(NOE )=38.169 | | E(COUP)=0.000 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)=435.046 E(kin)=65.555 temperature=4.408 | | Etotal =440.591 grad(E)=0.652 E(BOND)=84.621 E(ANGL)=77.741 | | E(DIHE)=106.522 E(IMPR)=15.320 E(VDW )=117.850 E(ELEC)=325.190 | | E(HARM)=0.000 E(CDIH)=3.933 E(NCS )=0.000 E(NOE )=8.896 | | E(COUP)=0.000 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 503411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 505079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 506595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 508193 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 509763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-1399.115 E(kin)=7494.580 temperature=503.968 | | Etotal =-8893.695 grad(E)=34.366 E(BOND)=2290.644 E(ANGL)=2098.293 | | E(DIHE)=1565.573 E(IMPR)=213.907 E(VDW )=635.890 E(ELEC)=-15748.963 | | E(HARM)=0.000 E(CDIH)=12.914 E(NCS )=0.000 E(NOE )=38.048 | | E(COUP)=0.000 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)=-1420.356 E(kin)=7440.349 temperature=500.321 | | Etotal =-8860.706 grad(E)=35.138 E(BOND)=2362.274 E(ANGL)=2101.508 | | E(DIHE)=1553.882 E(IMPR)=224.937 E(VDW )=647.750 E(ELEC)=-15804.013 | | E(HARM)=0.000 E(CDIH)=18.791 E(NCS )=0.000 E(NOE )=34.166 | | E(COUP)=0.000 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)=41.032 E(kin)=56.253 temperature=3.783 | | Etotal =64.511 grad(E)=0.409 E(BOND)=41.403 E(ANGL)=49.643 | | E(DIHE)=18.965 E(IMPR)=6.295 E(VDW )=38.479 E(ELEC)=58.008 | | E(HARM)=0.000 E(CDIH)=6.263 E(NCS )=0.000 E(NOE )=6.078 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-737.270 E(kin)=7466.437 temperature=502.075 | | Etotal =-8203.707 grad(E)=35.906 E(BOND)=2441.165 E(ANGL)=2088.288 | | E(DIHE)=1667.875 E(IMPR)=210.091 E(VDW )=574.392 E(ELEC)=-15238.940 | | E(HARM)=0.000 E(CDIH)=15.920 E(NCS )=0.000 E(NOE )=37.502 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=501.321 E(kin)=65.151 temperature=4.381 | | Etotal =498.789 grad(E)=0.708 E(BOND)=86.589 E(ANGL)=74.041 | | E(DIHE)=110.067 E(IMPR)=15.693 E(VDW )=113.565 E(ELEC)=390.572 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=8.622 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 511079 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 512513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 514305 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 515804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 517429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-1454.671 E(kin)=7418.628 temperature=498.861 | | Etotal =-8873.299 grad(E)=35.109 E(BOND)=2368.173 E(ANGL)=2059.556 | | E(DIHE)=1531.473 E(IMPR)=229.178 E(VDW )=491.354 E(ELEC)=-15609.558 | | E(HARM)=0.000 E(CDIH)=16.548 E(NCS )=0.000 E(NOE )=39.977 | | E(COUP)=0.000 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)=-1422.086 E(kin)=7442.706 temperature=500.480 | | Etotal =-8864.792 grad(E)=35.171 E(BOND)=2358.092 E(ANGL)=2090.760 | | E(DIHE)=1545.070 E(IMPR)=228.377 E(VDW )=544.865 E(ELEC)=-15689.236 | | E(HARM)=0.000 E(CDIH)=23.822 E(NCS )=0.000 E(NOE )=33.458 | | E(COUP)=0.000 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)=26.611 E(kin)=43.362 temperature=2.916 | | Etotal =49.060 grad(E)=0.295 E(BOND)=45.528 E(ANGL)=36.056 | | E(DIHE)=17.858 E(IMPR)=10.622 E(VDW )=39.237 E(ELEC)=57.155 | | E(HARM)=0.000 E(CDIH)=4.939 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 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)=-835.101 E(kin)=7463.047 temperature=501.848 | | Etotal =-8298.148 grad(E)=35.801 E(BOND)=2429.297 E(ANGL)=2088.641 | | E(DIHE)=1650.332 E(IMPR)=212.703 E(VDW )=570.174 E(ELEC)=-15303.268 | | E(HARM)=0.000 E(CDIH)=17.049 E(NCS )=0.000 E(NOE )=36.924 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=522.442 E(kin)=63.055 temperature=4.240 | | Etotal =516.824 grad(E)=0.713 E(BOND)=86.993 E(ANGL)=69.895 | | E(DIHE)=110.798 E(IMPR)=16.375 E(VDW )=106.683 E(ELEC)=395.031 | | E(HARM)=0.000 E(CDIH)=5.403 E(NCS )=0.000 E(NOE )=8.224 | | E(COUP)=0.000 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 519149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 521013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 522982 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 524498 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-1560.219 E(kin)=7425.250 temperature=499.306 | | Etotal =-8985.469 grad(E)=34.857 E(BOND)=2358.570 E(ANGL)=2049.403 | | E(DIHE)=1539.804 E(IMPR)=248.649 E(VDW )=553.587 E(ELEC)=-15789.978 | | E(HARM)=0.000 E(CDIH)=18.878 E(NCS )=0.000 E(NOE )=35.619 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1503.666 E(kin)=7447.643 temperature=500.812 | | Etotal =-8951.309 grad(E)=35.221 E(BOND)=2357.833 E(ANGL)=2085.266 | | E(DIHE)=1534.422 E(IMPR)=249.233 E(VDW )=553.080 E(ELEC)=-15793.768 | | E(HARM)=0.000 E(CDIH)=20.601 E(NCS )=0.000 E(NOE )=42.024 | | E(COUP)=0.000 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)=61.049 E(kin)=62.443 temperature=4.199 | | Etotal =85.857 grad(E)=0.479 E(BOND)=53.102 E(ANGL)=37.962 | | E(DIHE)=13.129 E(IMPR)=14.937 E(VDW )=30.560 E(ELEC)=84.489 | | E(HARM)=0.000 E(CDIH)=6.281 E(NCS )=0.000 E(NOE )=4.676 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-918.672 E(kin)=7461.121 temperature=501.718 | | Etotal =-8379.793 grad(E)=35.729 E(BOND)=2420.364 E(ANGL)=2088.219 | | E(DIHE)=1635.843 E(IMPR)=217.269 E(VDW )=568.037 E(ELEC)=-15364.580 | | E(HARM)=0.000 E(CDIH)=17.493 E(NCS )=0.000 E(NOE )=37.562 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 400 steps ----------------------- | E(kin)+E(total)=536.826 E(kin)=63.184 temperature=4.249 | | Etotal =530.379 grad(E)=0.714 E(BOND)=86.792 E(ANGL)=66.754 | | E(DIHE)=110.602 E(IMPR)=20.211 E(VDW )=100.535 E(ELEC)=404.660 | | E(HARM)=0.000 E(CDIH)=5.644 E(NCS )=0.000 E(NOE )=8.047 | | E(COUP)=0.000 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 526272 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 528022 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 529766 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 531259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 532992 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-1557.064 E(kin)=7467.193 temperature=502.126 | | Etotal =-9024.257 grad(E)=34.872 E(BOND)=2368.852 E(ANGL)=2060.047 | | E(DIHE)=1549.806 E(IMPR)=245.074 E(VDW )=437.210 E(ELEC)=-15758.022 | | E(HARM)=0.000 E(CDIH)=22.093 E(NCS )=0.000 E(NOE )=50.683 | | E(COUP)=0.000 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)=-1546.416 E(kin)=7437.899 temperature=500.156 | | Etotal =-8984.315 grad(E)=35.094 E(BOND)=2342.753 E(ANGL)=2071.510 | | E(DIHE)=1564.036 E(IMPR)=249.021 E(VDW )=503.488 E(ELEC)=-15775.992 | | E(HARM)=0.000 E(CDIH)=19.074 E(NCS )=0.000 E(NOE )=41.796 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.244 E(kin)=52.034 temperature=3.499 | | Etotal =61.532 grad(E)=0.339 E(BOND)=51.224 E(ANGL)=38.519 | | E(DIHE)=9.514 E(IMPR)=7.317 E(VDW )=43.526 E(ELEC)=35.642 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=5.523 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-988.421 E(kin)=7458.541 temperature=501.545 | | Etotal =-8446.962 grad(E)=35.658 E(BOND)=2411.741 E(ANGL)=2086.363 | | E(DIHE)=1627.865 E(IMPR)=220.797 E(VDW )=560.865 E(ELEC)=-15410.293 | | E(HARM)=0.000 E(CDIH)=17.669 E(NCS )=0.000 E(NOE )=38.032 | | E(COUP)=0.000 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)=543.348 E(kin)=62.472 temperature=4.201 | | Etotal =535.313 grad(E)=0.711 E(BOND)=87.077 E(ANGL)=64.447 | | E(DIHE)=106.737 E(IMPR)=21.647 E(VDW )=98.011 E(ELEC)=403.006 | | E(HARM)=0.000 E(CDIH)=5.605 E(NCS )=0.000 E(NOE )=7.920 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 534611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 536652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 538622 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 540621 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-1694.586 E(kin)=7397.104 temperature=497.413 | | Etotal =-9091.691 grad(E)=35.131 E(BOND)=2327.606 E(ANGL)=2165.126 | | E(DIHE)=1541.767 E(IMPR)=239.622 E(VDW )=460.860 E(ELEC)=-15880.486 | | E(HARM)=0.000 E(CDIH)=18.861 E(NCS )=0.000 E(NOE )=34.954 | | E(COUP)=0.000 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)=-1668.932 E(kin)=7451.517 temperature=501.072 | | Etotal =-9120.449 grad(E)=34.899 E(BOND)=2329.746 E(ANGL)=2086.641 | | E(DIHE)=1541.197 E(IMPR)=249.886 E(VDW )=497.523 E(ELEC)=-15880.439 | | E(HARM)=0.000 E(CDIH)=17.074 E(NCS )=0.000 E(NOE )=37.923 | | 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 50 steps ----------------------- | E(kin)+E(total)=52.429 E(kin)=48.665 temperature=3.272 | | Etotal =58.778 grad(E)=0.302 E(BOND)=40.144 E(ANGL)=45.491 | | E(DIHE)=10.178 E(IMPR)=10.334 E(VDW )=26.009 E(ELEC)=52.657 | | E(HARM)=0.000 E(CDIH)=4.291 E(NCS )=0.000 E(NOE )=9.067 | | 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 500 steps ----------------------------- | E(kin)+E(total)=-1056.472 E(kin)=7457.839 temperature=501.497 | | Etotal =-8514.311 grad(E)=35.582 E(BOND)=2403.541 E(ANGL)=2086.390 | | E(DIHE)=1619.198 E(IMPR)=223.706 E(VDW )=554.531 E(ELEC)=-15457.307 | | E(HARM)=0.000 E(CDIH)=17.609 E(NCS )=0.000 E(NOE )=38.021 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=554.669 E(kin)=61.268 temperature=4.120 | | Etotal =546.875 grad(E)=0.718 E(BOND)=87.123 E(ANGL)=62.809 | | E(DIHE)=104.594 E(IMPR)=22.552 E(VDW )=95.259 E(ELEC)=407.852 | | E(HARM)=0.000 E(CDIH)=5.490 E(NCS )=0.000 E(NOE )=8.042 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 542483 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 544399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 546110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 548102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 550130 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-1789.778 E(kin)=7425.257 temperature=499.306 | | Etotal =-9215.035 grad(E)=34.879 E(BOND)=2394.272 E(ANGL)=2064.702 | | E(DIHE)=1549.692 E(IMPR)=246.611 E(VDW )=546.494 E(ELEC)=-16055.980 | | E(HARM)=0.000 E(CDIH)=11.884 E(NCS )=0.000 E(NOE )=27.291 | | E(COUP)=0.000 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)=-1720.970 E(kin)=7447.505 temperature=500.802 | | Etotal =-9168.475 grad(E)=34.904 E(BOND)=2321.648 E(ANGL)=2072.676 | | E(DIHE)=1542.900 E(IMPR)=253.323 E(VDW )=515.056 E(ELEC)=-15923.058 | | E(HARM)=0.000 E(CDIH)=18.997 E(NCS )=0.000 E(NOE )=29.983 | | E(COUP)=0.000 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)=45.514 E(kin)=58.042 temperature=3.903 | | Etotal =72.651 grad(E)=0.331 E(BOND)=46.459 E(ANGL)=46.772 | | E(DIHE)=5.190 E(IMPR)=4.308 E(VDW )=29.913 E(ELEC)=46.429 | | E(HARM)=0.000 E(CDIH)=5.956 E(NCS )=0.000 E(NOE )=3.830 | | E(COUP)=0.000 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)=-1116.881 E(kin)=7456.899 temperature=501.434 | | Etotal =-8573.780 grad(E)=35.521 E(BOND)=2396.096 E(ANGL)=2085.144 | | E(DIHE)=1612.262 E(IMPR)=226.399 E(VDW )=550.942 E(ELEC)=-15499.648 | | E(HARM)=0.000 E(CDIH)=17.735 E(NCS )=0.000 E(NOE )=37.290 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 550 steps ----------------------- | E(kin)+E(total)=562.468 E(kin)=61.054 temperature=4.106 | | Etotal =554.734 grad(E)=0.719 E(BOND)=87.469 E(ANGL)=61.650 | | E(DIHE)=102.122 E(IMPR)=23.163 E(VDW )=91.976 E(ELEC)=411.515 | | E(HARM)=0.000 E(CDIH)=5.549 E(NCS )=0.000 E(NOE )=8.091 | | E(COUP)=0.000 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 552088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 553665 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 555217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 556727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 558281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-1827.323 E(kin)=7402.319 temperature=497.764 | | Etotal =-9229.642 grad(E)=34.819 E(BOND)=2355.678 E(ANGL)=2106.909 | | E(DIHE)=1532.475 E(IMPR)=255.681 E(VDW )=524.641 E(ELEC)=-16061.549 | | E(HARM)=0.000 E(CDIH)=27.147 E(NCS )=0.000 E(NOE )=29.375 | | E(COUP)=0.000 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)=-1872.977 E(kin)=7439.597 temperature=500.271 | | Etotal =-9312.574 grad(E)=34.696 E(BOND)=2313.091 E(ANGL)=2053.840 | | E(DIHE)=1528.403 E(IMPR)=246.294 E(VDW )=555.002 E(ELEC)=-16056.321 | | E(HARM)=0.000 E(CDIH)=17.514 E(NCS )=0.000 E(NOE )=29.603 | | E(COUP)=0.000 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)=39.906 E(kin)=44.135 temperature=2.968 | | Etotal =51.195 grad(E)=0.198 E(BOND)=49.893 E(ANGL)=28.718 | | E(DIHE)=14.210 E(IMPR)=5.103 E(VDW )=36.248 E(ELEC)=58.728 | | E(HARM)=0.000 E(CDIH)=6.054 E(NCS )=0.000 E(NOE )=5.052 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-1179.889 E(kin)=7455.457 temperature=501.337 | | Etotal =-8635.346 grad(E)=35.452 E(BOND)=2389.179 E(ANGL)=2082.535 | | E(DIHE)=1605.273 E(IMPR)=228.057 E(VDW )=551.281 E(ELEC)=-15546.038 | | E(HARM)=0.000 E(CDIH)=17.717 E(NCS )=0.000 E(NOE )=36.650 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=577.762 E(kin)=60.018 temperature=4.036 | | Etotal =569.209 grad(E)=0.728 E(BOND)=88.017 E(ANGL)=60.230 | | E(DIHE)=100.568 E(IMPR)=22.896 E(VDW )=88.687 E(ELEC)=423.310 | | E(HARM)=0.000 E(CDIH)=5.593 E(NCS )=0.000 E(NOE )=8.164 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 559829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 561233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 562485 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 563947 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-1716.167 E(kin)=7506.041 temperature=504.739 | | Etotal =-9222.209 grad(E)=34.649 E(BOND)=2323.265 E(ANGL)=2085.148 | | E(DIHE)=1530.157 E(IMPR)=243.471 E(VDW )=446.757 E(ELEC)=-15896.682 | | E(HARM)=0.000 E(CDIH)=22.670 E(NCS )=0.000 E(NOE )=23.005 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1781.943 E(kin)=7424.762 temperature=499.273 | | Etotal =-9206.705 grad(E)=34.761 E(BOND)=2301.276 E(ANGL)=2102.729 | | E(DIHE)=1548.639 E(IMPR)=249.977 E(VDW )=464.976 E(ELEC)=-15925.115 | | E(HARM)=0.000 E(CDIH)=22.505 E(NCS )=0.000 E(NOE )=28.308 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.767 E(kin)=50.103 temperature=3.369 | | Etotal =70.285 grad(E)=0.226 E(BOND)=46.511 E(ANGL)=33.831 | | E(DIHE)=8.340 E(IMPR)=7.603 E(VDW )=42.401 E(ELEC)=75.303 | | E(HARM)=0.000 E(CDIH)=4.404 E(NCS )=0.000 E(NOE )=4.877 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-1226.201 E(kin)=7453.096 temperature=501.178 | | Etotal =-8679.297 grad(E)=35.399 E(BOND)=2382.417 E(ANGL)=2084.088 | | E(DIHE)=1600.917 E(IMPR)=229.743 E(VDW )=544.642 E(ELEC)=-15575.198 | | E(HARM)=0.000 E(CDIH)=18.085 E(NCS )=0.000 E(NOE )=36.008 | | 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 650 steps ----------------------- | E(kin)+E(total)=577.992 E(kin)=59.875 temperature=4.026 | | Etotal =568.010 grad(E)=0.726 E(BOND)=88.691 E(ANGL)=58.869 | | E(DIHE)=97.821 E(IMPR)=22.857 E(VDW )=89.036 E(ELEC)=419.580 | | E(HARM)=0.000 E(CDIH)=5.656 E(NCS )=0.000 E(NOE )=8.264 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 565292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 566807 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 567896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 568879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 570107 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-1791.380 E(kin)=7550.158 temperature=507.705 | | Etotal =-9341.538 grad(E)=34.400 E(BOND)=2224.476 E(ANGL)=2088.286 | | E(DIHE)=1513.073 E(IMPR)=248.739 E(VDW )=396.952 E(ELEC)=-15856.636 | | E(HARM)=0.000 E(CDIH)=10.310 E(NCS )=0.000 E(NOE )=33.262 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1762.159 E(kin)=7446.193 temperature=500.714 | | Etotal =-9208.351 grad(E)=34.865 E(BOND)=2308.725 E(ANGL)=2084.564 | | E(DIHE)=1525.174 E(IMPR)=244.486 E(VDW )=418.518 E(ELEC)=-15842.089 | | E(HARM)=0.000 E(CDIH)=16.573 E(NCS )=0.000 E(NOE )=35.696 | | 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)=16.990 E(kin)=50.487 temperature=3.395 | | Etotal =51.056 grad(E)=0.263 E(BOND)=47.591 E(ANGL)=33.864 | | E(DIHE)=8.555 E(IMPR)=6.470 E(VDW )=19.113 E(ELEC)=23.947 | | E(HARM)=0.000 E(CDIH)=3.772 E(NCS )=0.000 E(NOE )=4.036 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-1264.484 E(kin)=7452.603 temperature=501.145 | | Etotal =-8717.087 grad(E)=35.361 E(BOND)=2377.154 E(ANGL)=2084.122 | | E(DIHE)=1595.507 E(IMPR)=230.796 E(VDW )=535.633 E(ELEC)=-15594.261 | | E(HARM)=0.000 E(CDIH)=17.977 E(NCS )=0.000 E(NOE )=35.986 | | E(COUP)=0.000 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)=573.834 E(kin)=59.281 temperature=3.986 | | Etotal =564.217 grad(E)=0.716 E(BOND)=88.466 E(ANGL)=57.445 | | E(DIHE)=96.287 E(IMPR)=22.418 E(VDW )=91.883 E(ELEC)=410.168 | | E(HARM)=0.000 E(CDIH)=5.557 E(NCS )=0.000 E(NOE )=8.037 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 571536 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 573066 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 574429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 575706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 577064 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-1850.442 E(kin)=7414.241 temperature=498.566 | | Etotal =-9264.684 grad(E)=35.271 E(BOND)=2365.669 E(ANGL)=2059.254 | | E(DIHE)=1543.287 E(IMPR)=248.163 E(VDW )=411.120 E(ELEC)=-15925.809 | | E(HARM)=0.000 E(CDIH)=16.468 E(NCS )=0.000 E(NOE )=17.164 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1859.232 E(kin)=7441.832 temperature=500.421 | | Etotal =-9301.064 grad(E)=34.762 E(BOND)=2299.141 E(ANGL)=2077.172 | | E(DIHE)=1534.081 E(IMPR)=249.768 E(VDW )=389.617 E(ELEC)=-15897.680 | | E(HARM)=0.000 E(CDIH)=15.145 E(NCS )=0.000 E(NOE )=31.693 | | E(COUP)=0.000 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)=28.997 E(kin)=43.765 temperature=2.943 | | Etotal =48.206 grad(E)=0.301 E(BOND)=46.676 E(ANGL)=26.960 | | E(DIHE)=17.733 E(IMPR)=7.505 E(VDW )=19.945 E(ELEC)=41.657 | | E(HARM)=0.000 E(CDIH)=3.912 E(NCS )=0.000 E(NOE )=6.082 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-1304.133 E(kin)=7451.885 temperature=501.097 | | Etotal =-8756.018 grad(E)=35.321 E(BOND)=2371.953 E(ANGL)=2083.659 | | E(DIHE)=1591.412 E(IMPR)=232.061 E(VDW )=525.899 E(ELEC)=-15614.489 | | E(HARM)=0.000 E(CDIH)=17.788 E(NCS )=0.000 E(NOE )=35.700 | | 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 750 steps ----------------------- | E(kin)+E(total)=573.932 E(kin)=58.437 temperature=3.930 | | Etotal =564.352 grad(E)=0.712 E(BOND)=88.478 E(ANGL)=55.959 | | E(DIHE)=94.387 E(IMPR)=22.253 E(VDW )=96.087 E(ELEC)=403.567 | | E(HARM)=0.000 E(CDIH)=5.508 E(NCS )=0.000 E(NOE )=7.993 | | E(COUP)=0.000 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 578581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 580081 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 581279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 582654 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 583873 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2037.101 E(kin)=7438.526 temperature=500.199 | | Etotal =-9475.626 grad(E)=34.388 E(BOND)=2262.603 E(ANGL)=2081.423 | | E(DIHE)=1486.783 E(IMPR)=247.478 E(VDW )=455.279 E(ELEC)=-16047.453 | | E(HARM)=0.000 E(CDIH)=14.904 E(NCS )=0.000 E(NOE )=23.356 | | E(COUP)=0.000 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)=-1911.800 E(kin)=7457.419 temperature=501.469 | | Etotal =-9369.219 grad(E)=34.687 E(BOND)=2298.546 E(ANGL)=2053.000 | | E(DIHE)=1519.008 E(IMPR)=246.027 E(VDW )=430.751 E(ELEC)=-15963.928 | | E(HARM)=0.000 E(CDIH)=18.878 E(NCS )=0.000 E(NOE )=28.498 | | E(COUP)=0.000 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)=44.726 E(kin)=61.845 temperature=4.159 | | Etotal =83.131 grad(E)=0.372 E(BOND)=51.477 E(ANGL)=36.410 | | E(DIHE)=22.561 E(IMPR)=4.439 E(VDW )=20.791 E(ELEC)=50.931 | | E(HARM)=0.000 E(CDIH)=5.200 E(NCS )=0.000 E(NOE )=6.503 | | E(COUP)=0.000 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)=-1342.113 E(kin)=7452.231 temperature=501.120 | | Etotal =-8794.343 grad(E)=35.281 E(BOND)=2367.365 E(ANGL)=2081.743 | | E(DIHE)=1586.886 E(IMPR)=232.934 E(VDW )=519.952 E(ELEC)=-15636.329 | | E(HARM)=0.000 E(CDIH)=17.856 E(NCS )=0.000 E(NOE )=35.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=574.954 E(kin)=58.671 temperature=3.945 | | Etotal =566.614 grad(E)=0.712 E(BOND)=88.434 E(ANGL)=55.440 | | E(DIHE)=93.226 E(IMPR)=21.838 E(VDW )=95.985 E(ELEC)=400.005 | | E(HARM)=0.000 E(CDIH)=5.496 E(NCS )=0.000 E(NOE )=8.098 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 585057 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 586276 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587300 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588351 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2045.519 E(kin)=7373.829 temperature=495.848 | | Etotal =-9419.348 grad(E)=34.362 E(BOND)=2285.288 E(ANGL)=2058.321 | | E(DIHE)=1486.857 E(IMPR)=259.077 E(VDW )=488.166 E(ELEC)=-16044.848 | | E(HARM)=0.000 E(CDIH)=20.834 E(NCS )=0.000 E(NOE )=26.958 | | E(COUP)=0.000 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)=-2026.111 E(kin)=7434.760 temperature=499.945 | | Etotal =-9460.871 grad(E)=34.530 E(BOND)=2273.603 E(ANGL)=2055.639 | | E(DIHE)=1491.119 E(IMPR)=256.302 E(VDW )=487.252 E(ELEC)=-16071.639 | | E(HARM)=0.000 E(CDIH)=18.623 E(NCS )=0.000 E(NOE )=28.229 | | E(COUP)=0.000 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)=30.179 E(kin)=49.751 temperature=3.345 | | Etotal =57.590 grad(E)=0.403 E(BOND)=36.599 E(ANGL)=42.003 | | E(DIHE)=7.839 E(IMPR)=8.106 E(VDW )=12.656 E(ELEC)=27.296 | | E(HARM)=0.000 E(CDIH)=5.166 E(NCS )=0.000 E(NOE )=2.379 | | E(COUP)=0.000 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)=-1382.348 E(kin)=7451.203 temperature=501.051 | | Etotal =-8833.551 grad(E)=35.237 E(BOND)=2361.849 E(ANGL)=2080.207 | | E(DIHE)=1581.253 E(IMPR)=234.308 E(VDW )=518.028 E(ELEC)=-15661.936 | | E(HARM)=0.000 E(CDIH)=17.902 E(NCS )=0.000 E(NOE )=34.837 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=580.588 E(kin)=58.329 temperature=3.922 | | Etotal =571.801 grad(E)=0.720 E(BOND)=89.028 E(ANGL)=55.085 | | E(DIHE)=93.227 E(IMPR)=21.976 E(VDW )=93.487 E(ELEC)=401.406 | | E(HARM)=0.000 E(CDIH)=5.480 E(NCS )=0.000 E(NOE )=8.049 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591044 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591678 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592328 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-1989.733 E(kin)=7490.548 temperature=503.697 | | Etotal =-9480.281 grad(E)=34.026 E(BOND)=2275.688 E(ANGL)=2059.670 | | E(DIHE)=1502.719 E(IMPR)=265.579 E(VDW )=414.224 E(ELEC)=-16033.752 | | E(HARM)=0.000 E(CDIH)=16.891 E(NCS )=0.000 E(NOE )=18.700 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1975.217 E(kin)=7429.588 temperature=499.598 | | Etotal =-9404.805 grad(E)=34.636 E(BOND)=2283.347 E(ANGL)=2080.733 | | E(DIHE)=1501.653 E(IMPR)=254.473 E(VDW )=467.083 E(ELEC)=-16035.191 | | E(HARM)=0.000 E(CDIH)=18.823 E(NCS )=0.000 E(NOE )=24.276 | | E(COUP)=0.000 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)=19.649 E(kin)=55.046 temperature=3.702 | | Etotal =55.716 grad(E)=0.444 E(BOND)=46.972 E(ANGL)=38.735 | | E(DIHE)=17.030 E(IMPR)=5.800 E(VDW )=27.718 E(ELEC)=31.944 | | E(HARM)=0.000 E(CDIH)=5.871 E(NCS )=0.000 E(NOE )=4.804 | | E(COUP)=0.000 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)=-1415.285 E(kin)=7450.002 temperature=500.970 | | Etotal =-8865.287 grad(E)=35.204 E(BOND)=2357.488 E(ANGL)=2080.237 | | E(DIHE)=1576.831 E(IMPR)=235.428 E(VDW )=515.198 E(ELEC)=-15682.672 | | E(HARM)=0.000 E(CDIH)=17.953 E(NCS )=0.000 E(NOE )=34.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 900 steps ----------------------- | E(kin)+E(total)=580.362 E(kin)=58.362 temperature=3.925 | | Etotal =571.040 grad(E)=0.721 E(BOND)=89.059 E(ANGL)=54.306 | | E(DIHE)=92.504 E(IMPR)=21.894 E(VDW )=91.832 E(ELEC)=399.427 | | E(HARM)=0.000 E(CDIH)=5.506 E(NCS )=0.000 E(NOE )=8.266 | | E(COUP)=0.000 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 592929 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593767 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594310 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2083.707 E(kin)=7495.224 temperature=504.011 | | Etotal =-9578.931 grad(E)=34.223 E(BOND)=2243.799 E(ANGL)=2050.821 | | E(DIHE)=1506.445 E(IMPR)=245.138 E(VDW )=417.323 E(ELEC)=-16096.234 | | E(HARM)=0.000 E(CDIH)=15.848 E(NCS )=0.000 E(NOE )=37.930 | | E(COUP)=0.000 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)=-2035.472 E(kin)=7449.307 temperature=500.924 | | Etotal =-9484.779 grad(E)=34.585 E(BOND)=2283.485 E(ANGL)=2067.420 | | E(DIHE)=1482.669 E(IMPR)=256.095 E(VDW )=425.867 E(ELEC)=-16042.530 | | E(HARM)=0.000 E(CDIH)=17.172 E(NCS )=0.000 E(NOE )=25.043 | | 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 50 steps ----------------------- | E(kin)+E(total)=30.682 E(kin)=49.532 temperature=3.331 | | Etotal =57.480 grad(E)=0.409 E(BOND)=37.785 E(ANGL)=45.683 | | E(DIHE)=18.504 E(IMPR)=6.107 E(VDW )=22.077 E(ELEC)=44.786 | | E(HARM)=0.000 E(CDIH)=3.893 E(NCS )=0.000 E(NOE )=7.323 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 950 steps ----------------------------- | E(kin)+E(total)=-1447.926 E(kin)=7449.966 temperature=500.968 | | Etotal =-8897.892 grad(E)=35.171 E(BOND)=2353.593 E(ANGL)=2079.562 | | E(DIHE)=1571.875 E(IMPR)=236.516 E(VDW )=510.496 E(ELEC)=-15701.612 | | E(HARM)=0.000 E(CDIH)=17.912 E(NCS )=0.000 E(NOE )=33.765 | | 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 950 steps ----------------------- | E(kin)+E(total)=581.653 E(kin)=57.931 temperature=3.896 | | Etotal =572.917 grad(E)=0.721 E(BOND)=88.670 E(ANGL)=53.963 | | E(DIHE)=92.556 E(IMPR)=21.849 E(VDW )=91.721 E(ELEC)=397.124 | | E(HARM)=0.000 E(CDIH)=5.436 E(NCS )=0.000 E(NOE )=8.472 | | E(COUP)=0.000 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 594648 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595274 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2075.459 E(kin)=7412.245 temperature=498.431 | | Etotal =-9487.705 grad(E)=34.940 E(BOND)=2235.215 E(ANGL)=2082.000 | | E(DIHE)=1488.065 E(IMPR)=242.863 E(VDW )=361.370 E(ELEC)=-15948.095 | | E(HARM)=0.000 E(CDIH)=18.050 E(NCS )=0.000 E(NOE )=32.827 | | E(COUP)=0.000 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)=-2122.006 E(kin)=7434.326 temperature=499.916 | | Etotal =-9556.332 grad(E)=34.444 E(BOND)=2267.801 E(ANGL)=2025.822 | | E(DIHE)=1496.910 E(IMPR)=241.526 E(VDW )=381.496 E(ELEC)=-16021.592 | | E(HARM)=0.000 E(CDIH)=19.371 E(NCS )=0.000 E(NOE )=32.333 | | 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 50 steps ----------------------- | E(kin)+E(total)=33.289 E(kin)=43.593 temperature=2.931 | | Etotal =54.763 grad(E)=0.334 E(BOND)=40.918 E(ANGL)=40.260 | | E(DIHE)=6.657 E(IMPR)=5.754 E(VDW )=61.010 E(ELEC)=83.209 | | E(HARM)=0.000 E(CDIH)=3.526 E(NCS )=0.000 E(NOE )=4.103 | | E(COUP)=0.000 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)=-1481.630 E(kin)=7449.184 temperature=500.915 | | Etotal =-8930.814 grad(E)=35.135 E(BOND)=2349.304 E(ANGL)=2076.875 | | E(DIHE)=1568.127 E(IMPR)=236.767 E(VDW )=504.046 E(ELEC)=-15717.611 | | E(HARM)=0.000 E(CDIH)=17.985 E(NCS )=0.000 E(NOE )=33.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=585.699 E(kin)=57.401 temperature=3.860 | | Etotal =576.685 grad(E)=0.724 E(BOND)=88.896 E(ANGL)=54.631 | | E(DIHE)=91.692 E(IMPR)=21.362 E(VDW )=94.703 E(ELEC)=393.741 | | E(HARM)=0.000 E(CDIH)=5.366 E(NCS )=0.000 E(NOE )=8.314 | | E(COUP)=0.000 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 596289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597420 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-1980.254 E(kin)=7454.442 temperature=501.269 | | Etotal =-9434.696 grad(E)=34.456 E(BOND)=2194.724 E(ANGL)=2014.239 | | E(DIHE)=1514.570 E(IMPR)=253.462 E(VDW )=340.106 E(ELEC)=-15805.707 | | E(HARM)=0.000 E(CDIH)=13.026 E(NCS )=0.000 E(NOE )=40.884 | | E(COUP)=0.000 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)=-1995.914 E(kin)=7424.425 temperature=499.250 | | Etotal =-9420.339 grad(E)=34.547 E(BOND)=2273.596 E(ANGL)=2036.440 | | E(DIHE)=1506.793 E(IMPR)=241.843 E(VDW )=349.549 E(ELEC)=-15883.394 | | E(HARM)=0.000 E(CDIH)=20.813 E(NCS )=0.000 E(NOE )=34.020 | | E(COUP)=0.000 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)=43.706 E(kin)=49.831 temperature=3.351 | | Etotal =56.203 grad(E)=0.289 E(BOND)=42.792 E(ANGL)=47.046 | | E(DIHE)=9.651 E(IMPR)=13.753 E(VDW )=25.018 E(ELEC)=39.256 | | E(HARM)=0.000 E(CDIH)=5.635 E(NCS )=0.000 E(NOE )=7.152 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-1506.120 E(kin)=7448.005 temperature=500.836 | | Etotal =-8954.125 grad(E)=35.107 E(BOND)=2345.699 E(ANGL)=2074.950 | | E(DIHE)=1565.206 E(IMPR)=237.008 E(VDW )=496.689 E(ELEC)=-15725.505 | | E(HARM)=0.000 E(CDIH)=18.119 E(NCS )=0.000 E(NOE )=33.709 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=582.059 E(kin)=57.306 temperature=3.854 | | Etotal =572.492 grad(E)=0.721 E(BOND)=88.732 E(ANGL)=54.973 | | E(DIHE)=90.455 E(IMPR)=21.090 E(VDW )=98.255 E(ELEC)=385.965 | | E(HARM)=0.000 E(CDIH)=5.413 E(NCS )=0.000 E(NOE )=8.263 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598386 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598908 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599769 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-1961.073 E(kin)=7456.854 temperature=501.431 | | Etotal =-9417.928 grad(E)=35.166 E(BOND)=2258.394 E(ANGL)=2007.260 | | E(DIHE)=1498.506 E(IMPR)=235.958 E(VDW )=278.617 E(ELEC)=-15745.187 | | E(HARM)=0.000 E(CDIH)=21.912 E(NCS )=0.000 E(NOE )=26.612 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1955.511 E(kin)=7434.999 temperature=499.961 | | Etotal =-9390.510 grad(E)=34.562 E(BOND)=2287.423 E(ANGL)=2020.299 | | E(DIHE)=1498.787 E(IMPR)=245.825 E(VDW )=282.664 E(ELEC)=-15772.510 | | E(HARM)=0.000 E(CDIH)=17.407 E(NCS )=0.000 E(NOE )=29.594 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.648 E(kin)=47.854 temperature=3.218 | | Etotal =47.875 grad(E)=0.322 E(BOND)=48.495 E(ANGL)=37.361 | | E(DIHE)=5.580 E(IMPR)=5.177 E(VDW )=30.256 E(ELEC)=39.811 | | E(HARM)=0.000 E(CDIH)=2.976 E(NCS )=0.000 E(NOE )=4.444 | | 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 1100 steps ----------------------------- | E(kin)+E(total)=-1526.547 E(kin)=7447.414 temperature=500.796 | | Etotal =-8973.961 grad(E)=35.082 E(BOND)=2343.050 E(ANGL)=2072.465 | | E(DIHE)=1562.187 E(IMPR)=237.409 E(VDW )=486.961 E(ELEC)=-15727.642 | | E(HARM)=0.000 E(CDIH)=18.087 E(NCS )=0.000 E(NOE )=33.522 | | E(COUP)=0.000 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)=576.341 E(kin)=56.975 temperature=3.831 | | Etotal =566.759 grad(E)=0.716 E(BOND)=88.146 E(ANGL)=55.477 | | E(DIHE)=89.460 E(IMPR)=20.716 E(VDW )=106.039 E(ELEC)=377.314 | | E(HARM)=0.000 E(CDIH)=5.329 E(NCS )=0.000 E(NOE )=8.173 | | E(COUP)=0.000 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 599974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-1988.300 E(kin)=7451.211 temperature=501.052 | | Etotal =-9439.511 grad(E)=34.736 E(BOND)=2277.295 E(ANGL)=2018.970 | | E(DIHE)=1487.543 E(IMPR)=232.110 E(VDW )=356.283 E(ELEC)=-15858.291 | | E(HARM)=0.000 E(CDIH)=15.374 E(NCS )=0.000 E(NOE )=31.205 | | 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)=-2013.825 E(kin)=7437.531 temperature=500.132 | | Etotal =-9451.356 grad(E)=34.555 E(BOND)=2285.788 E(ANGL)=2044.067 | | E(DIHE)=1479.850 E(IMPR)=224.471 E(VDW )=287.563 E(ELEC)=-15820.300 | | E(HARM)=0.000 E(CDIH)=18.827 E(NCS )=0.000 E(NOE )=28.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.927 E(kin)=38.982 temperature=2.621 | | Etotal =37.952 grad(E)=0.195 E(BOND)=41.449 E(ANGL)=43.526 | | E(DIHE)=9.490 E(IMPR)=5.024 E(VDW )=32.904 E(ELEC)=37.653 | | E(HARM)=0.000 E(CDIH)=6.139 E(NCS )=0.000 E(NOE )=3.796 | | 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 1150 steps ----------------------------- | E(kin)+E(total)=-1547.733 E(kin)=7446.984 temperature=500.767 | | Etotal =-8994.717 grad(E)=35.059 E(BOND)=2340.560 E(ANGL)=2071.231 | | E(DIHE)=1558.607 E(IMPR)=236.847 E(VDW )=478.291 E(ELEC)=-15731.670 | | E(HARM)=0.000 E(CDIH)=18.119 E(NCS )=0.000 E(NOE )=33.299 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=572.374 E(kin)=56.348 temperature=3.789 | | Etotal =562.842 grad(E)=0.710 E(BOND)=87.424 E(ANGL)=55.315 | | E(DIHE)=89.112 E(IMPR)=20.459 E(VDW )=111.606 E(ELEC)=369.587 | | E(HARM)=0.000 E(CDIH)=5.368 E(NCS )=0.000 E(NOE )=8.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600757 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600856 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601848 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601968 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2042.470 E(kin)=7433.666 temperature=499.872 | | Etotal =-9476.136 grad(E)=34.414 E(BOND)=2258.546 E(ANGL)=2059.711 | | E(DIHE)=1495.914 E(IMPR)=226.813 E(VDW )=330.201 E(ELEC)=-15879.322 | | E(HARM)=0.000 E(CDIH)=18.465 E(NCS )=0.000 E(NOE )=13.536 | | E(COUP)=0.000 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)=-2042.661 E(kin)=7441.042 temperature=500.368 | | Etotal =-9483.704 grad(E)=34.513 E(BOND)=2282.510 E(ANGL)=2036.837 | | E(DIHE)=1488.056 E(IMPR)=227.800 E(VDW )=340.749 E(ELEC)=-15900.756 | | E(HARM)=0.000 E(CDIH)=18.820 E(NCS )=0.000 E(NOE )=22.281 | | E(COUP)=0.000 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)=24.680 E(kin)=41.337 temperature=2.780 | | Etotal =44.348 grad(E)=0.322 E(BOND)=35.130 E(ANGL)=33.244 | | E(DIHE)=4.387 E(IMPR)=3.900 E(VDW )=29.222 E(ELEC)=55.010 | | E(HARM)=0.000 E(CDIH)=3.902 E(NCS )=0.000 E(NOE )=5.615 | | 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 1200 steps ----------------------------- | E(kin)+E(total)=-1568.355 E(kin)=7446.736 temperature=500.751 | | Etotal =-9015.091 grad(E)=35.036 E(BOND)=2338.141 E(ANGL)=2069.798 | | E(DIHE)=1555.668 E(IMPR)=236.470 E(VDW )=472.560 E(ELEC)=-15738.716 | | E(HARM)=0.000 E(CDIH)=18.148 E(NCS )=0.000 E(NOE )=32.839 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1200 steps ----------------------- | E(kin)+E(total)=569.006 E(kin)=55.816 temperature=3.753 | | Etotal =559.661 grad(E)=0.707 E(BOND)=86.663 E(ANGL)=55.005 | | E(DIHE)=88.372 E(IMPR)=20.125 E(VDW )=112.818 E(ELEC)=363.553 | | E(HARM)=0.000 E(CDIH)=5.317 E(NCS )=0.000 E(NOE )=8.310 | | 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 602175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602745 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602788 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602635 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602579 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2085.644 E(kin)=7417.153 temperature=498.761 | | Etotal =-9502.798 grad(E)=34.240 E(BOND)=2282.903 E(ANGL)=2038.356 | | E(DIHE)=1484.557 E(IMPR)=233.305 E(VDW )=380.293 E(ELEC)=-15967.809 | | E(HARM)=0.000 E(CDIH)=21.710 E(NCS )=0.000 E(NOE )=23.887 | | 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)=-2065.713 E(kin)=7440.181 temperature=500.310 | | Etotal =-9505.894 grad(E)=34.448 E(BOND)=2284.260 E(ANGL)=2011.575 | | E(DIHE)=1503.218 E(IMPR)=231.119 E(VDW )=373.540 E(ELEC)=-15955.247 | | E(HARM)=0.000 E(CDIH)=16.837 E(NCS )=0.000 E(NOE )=28.805 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.956 E(kin)=44.673 temperature=3.004 | | Etotal =48.904 grad(E)=0.380 E(BOND)=36.605 E(ANGL)=46.551 | | E(DIHE)=6.201 E(IMPR)=5.449 E(VDW )=30.461 E(ELEC)=31.814 | | E(HARM)=0.000 E(CDIH)=4.594 E(NCS )=0.000 E(NOE )=7.352 | | E(COUP)=0.000 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)=-1588.249 E(kin)=7446.474 temperature=500.733 | | Etotal =-9034.723 grad(E)=35.013 E(BOND)=2335.986 E(ANGL)=2067.469 | | E(DIHE)=1553.570 E(IMPR)=236.256 E(VDW )=468.600 E(ELEC)=-15747.377 | | E(HARM)=0.000 E(CDIH)=18.096 E(NCS )=0.000 E(NOE )=32.678 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=565.980 E(kin)=55.428 temperature=3.727 | | Etotal =556.810 grad(E)=0.706 E(BOND)=85.879 E(ANGL)=55.869 | | E(DIHE)=87.203 E(IMPR)=19.776 E(VDW )=112.394 E(ELEC)=358.782 | | E(HARM)=0.000 E(CDIH)=5.296 E(NCS )=0.000 E(NOE )=8.311 | | E(COUP)=0.000 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 602512 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602868 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602763 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2047.251 E(kin)=7389.099 temperature=496.875 | | Etotal =-9436.350 grad(E)=34.651 E(BOND)=2350.677 E(ANGL)=2002.291 | | E(DIHE)=1502.993 E(IMPR)=240.423 E(VDW )=402.940 E(ELEC)=-15988.834 | | E(HARM)=0.000 E(CDIH)=27.720 E(NCS )=0.000 E(NOE )=25.440 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2048.189 E(kin)=7430.834 temperature=499.681 | | Etotal =-9479.023 grad(E)=34.573 E(BOND)=2281.941 E(ANGL)=2023.600 | | E(DIHE)=1489.481 E(IMPR)=235.976 E(VDW )=376.957 E(ELEC)=-15935.552 | | E(HARM)=0.000 E(CDIH)=18.679 E(NCS )=0.000 E(NOE )=29.896 | | E(COUP)=0.000 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)=10.933 E(kin)=30.274 temperature=2.036 | | Etotal =29.018 grad(E)=0.176 E(BOND)=42.791 E(ANGL)=38.954 | | E(DIHE)=3.877 E(IMPR)=8.140 E(VDW )=14.045 E(ELEC)=41.446 | | E(HARM)=0.000 E(CDIH)=5.060 E(NCS )=0.000 E(NOE )=4.112 | | E(COUP)=0.000 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)=-1605.939 E(kin)=7445.873 temperature=500.693 | | Etotal =-9051.812 grad(E)=34.996 E(BOND)=2333.907 E(ANGL)=2065.781 | | E(DIHE)=1551.105 E(IMPR)=236.245 E(VDW )=465.075 E(ELEC)=-15754.614 | | E(HARM)=0.000 E(CDIH)=18.118 E(NCS )=0.000 E(NOE )=32.571 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1300 steps ----------------------- | E(kin)+E(total)=561.998 E(kin)=54.758 temperature=3.682 | | Etotal =552.672 grad(E)=0.698 E(BOND)=85.264 E(ANGL)=55.954 | | E(DIHE)=86.397 E(IMPR)=19.458 E(VDW )=111.646 E(ELEC)=353.765 | | E(HARM)=0.000 E(CDIH)=5.289 E(NCS )=0.000 E(NOE )=8.207 | | E(COUP)=0.000 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 603056 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602897 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602702 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602928 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2071.558 E(kin)=7424.185 temperature=499.234 | | Etotal =-9495.743 grad(E)=34.310 E(BOND)=2251.186 E(ANGL)=2031.585 | | E(DIHE)=1489.859 E(IMPR)=249.535 E(VDW )=264.180 E(ELEC)=-15830.473 | | E(HARM)=0.000 E(CDIH)=22.327 E(NCS )=0.000 E(NOE )=26.058 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2032.903 E(kin)=7439.211 temperature=500.245 | | Etotal =-9472.114 grad(E)=34.576 E(BOND)=2283.462 E(ANGL)=2022.424 | | E(DIHE)=1491.413 E(IMPR)=237.412 E(VDW )=356.573 E(ELEC)=-15912.278 | | E(HARM)=0.000 E(CDIH)=19.517 E(NCS )=0.000 E(NOE )=29.364 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.174 E(kin)=39.087 temperature=2.628 | | Etotal =42.950 grad(E)=0.196 E(BOND)=42.012 E(ANGL)=27.072 | | E(DIHE)=10.931 E(IMPR)=6.871 E(VDW )=51.894 E(ELEC)=53.145 | | E(HARM)=0.000 E(CDIH)=5.998 E(NCS )=0.000 E(NOE )=5.265 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-1621.753 E(kin)=7445.626 temperature=500.676 | | Etotal =-9067.379 grad(E)=34.980 E(BOND)=2332.039 E(ANGL)=2064.176 | | E(DIHE)=1548.894 E(IMPR)=236.288 E(VDW )=461.056 E(ELEC)=-15760.454 | | E(HARM)=0.000 E(CDIH)=18.170 E(NCS )=0.000 E(NOE )=32.452 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=557.369 E(kin)=54.273 temperature=3.650 | | Etotal =548.181 grad(E)=0.691 E(BOND)=84.598 E(ANGL)=55.759 | | E(DIHE)=85.554 E(IMPR)=19.141 E(VDW )=111.905 E(ELEC)=348.576 | | E(HARM)=0.000 E(CDIH)=5.323 E(NCS )=0.000 E(NOE )=8.140 | | 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 602804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602869 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-1916.797 E(kin)=7456.223 temperature=501.389 | | Etotal =-9373.021 grad(E)=34.482 E(BOND)=2288.045 E(ANGL)=2034.493 | | E(DIHE)=1467.298 E(IMPR)=240.929 E(VDW )=271.383 E(ELEC)=-15717.776 | | E(HARM)=0.000 E(CDIH)=13.470 E(NCS )=0.000 E(NOE )=29.137 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2011.932 E(kin)=7417.494 temperature=498.784 | | Etotal =-9429.426 grad(E)=34.515 E(BOND)=2279.054 E(ANGL)=2032.242 | | E(DIHE)=1477.232 E(IMPR)=251.061 E(VDW )=233.344 E(ELEC)=-15750.476 | | E(HARM)=0.000 E(CDIH)=17.796 E(NCS )=0.000 E(NOE )=30.321 | | 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)=32.762 E(kin)=49.607 temperature=3.336 | | Etotal =60.547 grad(E)=0.209 E(BOND)=42.936 E(ANGL)=37.029 | | E(DIHE)=14.985 E(IMPR)=12.163 E(VDW )=46.670 E(ELEC)=46.054 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=3.319 | | 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 1400 steps ----------------------------- | E(kin)+E(total)=-1635.688 E(kin)=7444.621 temperature=500.609 | | Etotal =-9080.309 grad(E)=34.964 E(BOND)=2330.147 E(ANGL)=2063.035 | | E(DIHE)=1546.334 E(IMPR)=236.816 E(VDW )=452.924 E(ELEC)=-15760.097 | | E(HARM)=0.000 E(CDIH)=18.157 E(NCS )=0.000 E(NOE )=32.376 | | E(COUP)=0.000 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)=552.129 E(kin)=54.364 temperature=3.656 | | Etotal =542.600 grad(E)=0.685 E(BOND)=84.046 E(ANGL)=55.517 | | E(DIHE)=85.106 E(IMPR)=19.134 E(VDW )=118.064 E(ELEC)=342.411 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=8.027 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602573 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602467 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2068.079 E(kin)=7432.389 temperature=499.786 | | Etotal =-9500.468 grad(E)=34.371 E(BOND)=2309.113 E(ANGL)=2003.103 | | E(DIHE)=1460.741 E(IMPR)=228.807 E(VDW )=230.335 E(ELEC)=-15774.028 | | E(HARM)=0.000 E(CDIH)=18.398 E(NCS )=0.000 E(NOE )=23.063 | | E(COUP)=0.000 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)=-1991.305 E(kin)=7453.850 temperature=501.229 | | Etotal =-9445.155 grad(E)=34.558 E(BOND)=2292.685 E(ANGL)=2021.183 | | E(DIHE)=1454.827 E(IMPR)=242.115 E(VDW )=248.230 E(ELEC)=-15745.104 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=25.998 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.370 E(kin)=50.844 temperature=3.419 | | Etotal =67.270 grad(E)=0.387 E(BOND)=47.578 E(ANGL)=38.449 | | E(DIHE)=6.034 E(IMPR)=10.430 E(VDW )=25.292 E(ELEC)=25.540 | | E(HARM)=0.000 E(CDIH)=4.222 E(NCS )=0.000 E(NOE )=5.421 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-1647.950 E(kin)=7444.939 temperature=500.630 | | Etotal =-9092.890 grad(E)=34.950 E(BOND)=2328.855 E(ANGL)=2061.592 | | E(DIHE)=1543.179 E(IMPR)=236.998 E(VDW )=445.865 E(ELEC)=-15759.580 | | E(HARM)=0.000 E(CDIH)=18.045 E(NCS )=0.000 E(NOE )=32.156 | | E(COUP)=0.000 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)=546.458 E(kin)=54.273 temperature=3.650 | | Etotal =537.448 grad(E)=0.681 E(BOND)=83.336 E(ANGL)=55.544 | | E(DIHE)=85.283 E(IMPR)=18.925 E(VDW )=121.965 E(ELEC)=336.500 | | E(HARM)=0.000 E(CDIH)=5.299 E(NCS )=0.000 E(NOE )=8.036 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 602275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602317 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602374 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601888 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-1912.903 E(kin)=7445.597 temperature=500.674 | | Etotal =-9358.499 grad(E)=34.627 E(BOND)=2353.599 E(ANGL)=2004.824 | | E(DIHE)=1492.563 E(IMPR)=232.017 E(VDW )=382.298 E(ELEC)=-15875.354 | | E(HARM)=0.000 E(CDIH)=20.304 E(NCS )=0.000 E(NOE )=31.250 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1986.139 E(kin)=7417.107 temperature=498.758 | | Etotal =-9403.246 grad(E)=34.553 E(BOND)=2299.646 E(ANGL)=2015.820 | | E(DIHE)=1477.426 E(IMPR)=223.242 E(VDW )=329.108 E(ELEC)=-15795.384 | | E(HARM)=0.000 E(CDIH)=18.582 E(NCS )=0.000 E(NOE )=28.314 | | E(COUP)=0.000 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)=40.582 E(kin)=30.286 temperature=2.037 | | Etotal =48.148 grad(E)=0.261 E(BOND)=43.503 E(ANGL)=31.572 | | E(DIHE)=9.841 E(IMPR)=8.230 E(VDW )=45.806 E(ELEC)=47.643 | | E(HARM)=0.000 E(CDIH)=4.345 E(NCS )=0.000 E(NOE )=5.730 | | E(COUP)=0.000 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)=-1659.223 E(kin)=7444.012 temperature=500.568 | | Etotal =-9103.235 grad(E)=34.937 E(BOND)=2327.881 E(ANGL)=2060.066 | | E(DIHE)=1540.987 E(IMPR)=236.540 E(VDW )=441.973 E(ELEC)=-15760.774 | | E(HARM)=0.000 E(CDIH)=18.063 E(NCS )=0.000 E(NOE )=32.028 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=540.742 E(kin)=53.879 temperature=3.623 | | Etotal =531.416 grad(E)=0.675 E(BOND)=82.486 E(ANGL)=55.525 | | E(DIHE)=84.696 E(IMPR)=18.830 E(VDW )=122.020 E(ELEC)=331.021 | | E(HARM)=0.000 E(CDIH)=5.271 E(NCS )=0.000 E(NOE )=8.000 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 601811 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601363 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600981 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-1958.222 E(kin)=7441.529 temperature=500.401 | | Etotal =-9399.751 grad(E)=34.375 E(BOND)=2337.636 E(ANGL)=1980.720 | | E(DIHE)=1496.864 E(IMPR)=231.939 E(VDW )=253.920 E(ELEC)=-15733.643 | | E(HARM)=0.000 E(CDIH)=11.944 E(NCS )=0.000 E(NOE )=20.870 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1930.956 E(kin)=7440.659 temperature=500.342 | | Etotal =-9371.615 grad(E)=34.626 E(BOND)=2305.908 E(ANGL)=2042.814 | | E(DIHE)=1490.259 E(IMPR)=233.716 E(VDW )=354.988 E(ELEC)=-15848.476 | | E(HARM)=0.000 E(CDIH)=16.022 E(NCS )=0.000 E(NOE )=33.153 | | E(COUP)=0.000 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)=14.737 E(kin)=38.306 temperature=2.576 | | Etotal =39.017 grad(E)=0.225 E(BOND)=39.032 E(ANGL)=39.519 | | E(DIHE)=5.332 E(IMPR)=6.844 E(VDW )=67.736 E(ELEC)=68.172 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=5.332 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1550 steps ----------------------------- | E(kin)+E(total)=-1667.989 E(kin)=7443.903 temperature=500.560 | | Etotal =-9111.892 grad(E)=34.927 E(BOND)=2327.172 E(ANGL)=2059.510 | | E(DIHE)=1539.351 E(IMPR)=236.449 E(VDW )=439.167 E(ELEC)=-15763.603 | | E(HARM)=0.000 E(CDIH)=17.997 E(NCS )=0.000 E(NOE )=32.064 | | E(COUP)=0.000 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)=534.118 E(kin)=53.450 temperature=3.594 | | Etotal =524.968 grad(E)=0.667 E(BOND)=81.540 E(ANGL)=55.166 | | E(DIHE)=83.805 E(IMPR)=18.572 E(VDW )=121.625 E(ELEC)=326.236 | | E(HARM)=0.000 E(CDIH)=5.221 E(NCS )=0.000 E(NOE )=7.931 | | E(COUP)=0.000 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 600371 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599967 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599550 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-1975.207 E(kin)=7419.291 temperature=498.905 | | Etotal =-9394.498 grad(E)=34.826 E(BOND)=2315.826 E(ANGL)=1968.188 | | E(DIHE)=1489.238 E(IMPR)=254.666 E(VDW )=261.016 E(ELEC)=-15726.737 | | E(HARM)=0.000 E(CDIH)=20.556 E(NCS )=0.000 E(NOE )=22.751 | | E(COUP)=0.000 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)=-1930.322 E(kin)=7438.305 temperature=500.184 | | Etotal =-9368.627 grad(E)=34.679 E(BOND)=2293.337 E(ANGL)=2017.928 | | E(DIHE)=1478.849 E(IMPR)=239.826 E(VDW )=274.767 E(ELEC)=-15720.796 | | E(HARM)=0.000 E(CDIH)=20.523 E(NCS )=0.000 E(NOE )=26.938 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.502 E(kin)=38.751 temperature=2.606 | | Etotal =45.262 grad(E)=0.265 E(BOND)=41.614 E(ANGL)=34.731 | | E(DIHE)=6.652 E(IMPR)=9.427 E(VDW )=21.033 E(ELEC)=32.980 | | E(HARM)=0.000 E(CDIH)=5.292 E(NCS )=0.000 E(NOE )=4.379 | | E(COUP)=0.000 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)=-1676.187 E(kin)=7443.729 temperature=500.548 | | Etotal =-9119.915 grad(E)=34.919 E(BOND)=2326.115 E(ANGL)=2058.210 | | E(DIHE)=1537.460 E(IMPR)=236.554 E(VDW )=434.030 E(ELEC)=-15762.265 | | E(HARM)=0.000 E(CDIH)=18.076 E(NCS )=0.000 E(NOE )=31.904 | | 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 1600 steps ----------------------- | E(kin)+E(total)=527.698 E(kin)=53.062 temperature=3.568 | | Etotal =518.689 grad(E)=0.660 E(BOND)=80.807 E(ANGL)=55.120 | | E(DIHE)=83.162 E(IMPR)=18.364 E(VDW )=123.136 E(ELEC)=321.238 | | E(HARM)=0.000 E(CDIH)=5.242 E(NCS )=0.000 E(NOE )=7.894 | | E(COUP)=0.000 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 599354 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598101 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-1830.427 E(kin)=7403.984 temperature=497.876 | | Etotal =-9234.411 grad(E)=34.714 E(BOND)=2312.982 E(ANGL)=2092.331 | | E(DIHE)=1454.680 E(IMPR)=261.282 E(VDW )=304.649 E(ELEC)=-15703.215 | | E(HARM)=0.000 E(CDIH)=28.948 E(NCS )=0.000 E(NOE )=13.932 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1904.844 E(kin)=7417.109 temperature=498.758 | | Etotal =-9321.953 grad(E)=34.656 E(BOND)=2287.871 E(ANGL)=2031.814 | | E(DIHE)=1472.077 E(IMPR)=252.311 E(VDW )=297.176 E(ELEC)=-15708.577 | | E(HARM)=0.000 E(CDIH)=20.407 E(NCS )=0.000 E(NOE )=24.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.188 E(kin)=32.323 temperature=2.174 | | Etotal =50.090 grad(E)=0.196 E(BOND)=29.238 E(ANGL)=33.479 | | E(DIHE)=13.921 E(IMPR)=6.405 E(VDW )=17.474 E(ELEC)=32.407 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=5.802 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1650 steps ----------------------------- | E(kin)+E(total)=-1683.116 E(kin)=7442.922 temperature=500.494 | | Etotal =-9126.038 grad(E)=34.911 E(BOND)=2324.956 E(ANGL)=2057.410 | | E(DIHE)=1535.479 E(IMPR)=237.032 E(VDW )=429.883 E(ELEC)=-15760.638 | | E(HARM)=0.000 E(CDIH)=18.146 E(NCS )=0.000 E(NOE )=31.694 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1650 steps ----------------------- | E(kin)+E(total)=521.162 E(kin)=52.751 temperature=3.547 | | Etotal =512.017 grad(E)=0.652 E(BOND)=80.005 E(ANGL)=54.778 | | E(DIHE)=82.691 E(IMPR)=18.318 E(VDW )=123.542 E(ELEC)=316.517 | | E(HARM)=0.000 E(CDIH)=5.257 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 | ------------------------------------------------------------------------------- NBONDS: found 597650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596737 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596325 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-1859.531 E(kin)=7392.738 temperature=497.120 | | Etotal =-9252.269 grad(E)=34.972 E(BOND)=2327.604 E(ANGL)=2043.528 | | E(DIHE)=1470.329 E(IMPR)=245.440 E(VDW )=246.134 E(ELEC)=-15632.354 | | E(HARM)=0.000 E(CDIH)=16.364 E(NCS )=0.000 E(NOE )=30.687 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1872.005 E(kin)=7440.178 temperature=500.310 | | Etotal =-9312.184 grad(E)=34.694 E(BOND)=2284.773 E(ANGL)=2036.567 | | E(DIHE)=1468.965 E(IMPR)=255.064 E(VDW )=264.218 E(ELEC)=-15665.263 | | E(HARM)=0.000 E(CDIH)=19.160 E(NCS )=0.000 E(NOE )=24.332 | | 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 50 steps ----------------------- | E(kin)+E(total)=23.848 E(kin)=44.174 temperature=2.970 | | Etotal =47.697 grad(E)=0.362 E(BOND)=48.584 E(ANGL)=45.206 | | E(DIHE)=9.861 E(IMPR)=7.281 E(VDW )=33.355 E(ELEC)=50.446 | | E(HARM)=0.000 E(CDIH)=5.218 E(NCS )=0.000 E(NOE )=5.693 | | E(COUP)=0.000 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)=-1688.671 E(kin)=7442.841 temperature=500.489 | | Etotal =-9131.513 grad(E)=34.904 E(BOND)=2323.774 E(ANGL)=2056.797 | | E(DIHE)=1533.523 E(IMPR)=237.562 E(VDW )=425.010 E(ELEC)=-15757.833 | | E(HARM)=0.000 E(CDIH)=18.176 E(NCS )=0.000 E(NOE )=31.478 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=514.447 E(kin)=52.521 temperature=3.532 | | Etotal =505.476 grad(E)=0.647 E(BOND)=79.549 E(ANGL)=54.634 | | E(DIHE)=82.255 E(IMPR)=18.345 E(VDW )=125.020 E(ELEC)=312.364 | | E(HARM)=0.000 E(CDIH)=5.258 E(NCS )=0.000 E(NOE )=7.970 | | 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 595997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594254 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-1802.947 E(kin)=7479.852 temperature=502.978 | | Etotal =-9282.799 grad(E)=34.793 E(BOND)=2304.830 E(ANGL)=2083.592 | | E(DIHE)=1483.083 E(IMPR)=237.305 E(VDW )=228.619 E(ELEC)=-15670.179 | | E(HARM)=0.000 E(CDIH)=17.299 E(NCS )=0.000 E(NOE )=32.651 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1818.953 E(kin)=7430.424 temperature=499.654 | | Etotal =-9249.377 grad(E)=34.802 E(BOND)=2303.202 E(ANGL)=2041.790 | | E(DIHE)=1465.665 E(IMPR)=245.302 E(VDW )=242.397 E(ELEC)=-15597.909 | | E(HARM)=0.000 E(CDIH)=18.105 E(NCS )=0.000 E(NOE )=32.071 | | E(COUP)=0.000 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)=23.671 E(kin)=42.723 temperature=2.873 | | Etotal =47.017 grad(E)=0.353 E(BOND)=47.786 E(ANGL)=43.753 | | E(DIHE)=5.953 E(IMPR)=6.396 E(VDW )=17.432 E(ELEC)=29.116 | | E(HARM)=0.000 E(CDIH)=3.792 E(NCS )=0.000 E(NOE )=5.852 | | E(COUP)=0.000 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)=-1692.394 E(kin)=7442.486 temperature=500.465 | | Etotal =-9134.880 grad(E)=34.901 E(BOND)=2323.187 E(ANGL)=2056.369 | | E(DIHE)=1531.584 E(IMPR)=237.783 E(VDW )=419.793 E(ELEC)=-15753.264 | | E(HARM)=0.000 E(CDIH)=18.174 E(NCS )=0.000 E(NOE )=31.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=507.525 E(kin)=52.308 temperature=3.517 | | Etotal =498.653 grad(E)=0.640 E(BOND)=78.894 E(ANGL)=54.411 | | E(DIHE)=81.862 E(IMPR)=18.159 E(VDW )=126.955 E(ELEC)=309.059 | | E(HARM)=0.000 E(CDIH)=5.222 E(NCS )=0.000 E(NOE )=7.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 593896 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592989 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-1856.979 E(kin)=7386.600 temperature=496.707 | | Etotal =-9243.579 grad(E)=34.854 E(BOND)=2329.218 E(ANGL)=2058.063 | | E(DIHE)=1485.620 E(IMPR)=232.306 E(VDW )=263.998 E(ELEC)=-15659.564 | | E(HARM)=0.000 E(CDIH)=16.481 E(NCS )=0.000 E(NOE )=30.298 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1836.112 E(kin)=7439.137 temperature=500.240 | | Etotal =-9275.249 grad(E)=34.819 E(BOND)=2300.838 E(ANGL)=2016.648 | | E(DIHE)=1479.436 E(IMPR)=232.733 E(VDW )=244.142 E(ELEC)=-15594.763 | | E(HARM)=0.000 E(CDIH)=15.955 E(NCS )=0.000 E(NOE )=29.761 | | E(COUP)=0.000 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)=29.375 E(kin)=47.230 temperature=3.176 | | Etotal =53.790 grad(E)=0.333 E(BOND)=41.495 E(ANGL)=36.719 | | E(DIHE)=8.251 E(IMPR)=6.227 E(VDW )=22.237 E(ELEC)=32.752 | | E(HARM)=0.000 E(CDIH)=3.375 E(NCS )=0.000 E(NOE )=4.711 | | 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 1800 steps ----------------------------- | E(kin)+E(total)=-1696.386 E(kin)=7442.393 temperature=500.459 | | Etotal =-9138.779 grad(E)=34.899 E(BOND)=2322.566 E(ANGL)=2055.265 | | E(DIHE)=1530.135 E(IMPR)=237.643 E(VDW )=414.914 E(ELEC)=-15748.861 | | E(HARM)=0.000 E(CDIH)=18.113 E(NCS )=0.000 E(NOE )=31.446 | | 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 1800 steps ----------------------- | E(kin)+E(total)=501.007 E(kin)=52.176 temperature=3.509 | | Etotal =492.301 grad(E)=0.634 E(BOND)=78.183 E(ANGL)=54.391 | | E(DIHE)=81.182 E(IMPR)=17.954 E(VDW )=128.518 E(ELEC)=305.896 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=7.852 | | E(COUP)=0.000 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 592293 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591621 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591412 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590575 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-1876.557 E(kin)=7492.630 temperature=503.837 | | Etotal =-9369.187 grad(E)=34.490 E(BOND)=2254.250 E(ANGL)=2039.664 | | E(DIHE)=1492.518 E(IMPR)=235.755 E(VDW )=196.709 E(ELEC)=-15633.240 | | E(HARM)=0.000 E(CDIH)=16.856 E(NCS )=0.000 E(NOE )=28.301 | | 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)=-1825.055 E(kin)=7440.681 temperature=500.344 | | Etotal =-9265.735 grad(E)=34.738 E(BOND)=2296.355 E(ANGL)=2049.356 | | E(DIHE)=1490.859 E(IMPR)=240.358 E(VDW )=260.973 E(ELEC)=-15653.878 | | E(HARM)=0.000 E(CDIH)=17.837 E(NCS )=0.000 E(NOE )=32.406 | | E(COUP)=0.000 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)=22.019 E(kin)=45.279 temperature=3.045 | | Etotal =51.785 grad(E)=0.232 E(BOND)=44.364 E(ANGL)=40.426 | | E(DIHE)=6.006 E(IMPR)=3.828 E(VDW )=31.615 E(ELEC)=30.350 | | E(HARM)=0.000 E(CDIH)=4.593 E(NCS )=0.000 E(NOE )=4.335 | | E(COUP)=0.000 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)=-1699.863 E(kin)=7442.347 temperature=500.456 | | Etotal =-9142.210 grad(E)=34.895 E(BOND)=2321.857 E(ANGL)=2055.105 | | E(DIHE)=1529.074 E(IMPR)=237.716 E(VDW )=410.753 E(ELEC)=-15746.294 | | E(HARM)=0.000 E(CDIH)=18.105 E(NCS )=0.000 E(NOE )=31.472 | | E(COUP)=0.000 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)=494.644 E(kin)=52.002 temperature=3.497 | | Etotal =486.114 grad(E)=0.627 E(BOND)=77.580 E(ANGL)=54.069 | | E(DIHE)=80.337 E(IMPR)=17.727 E(VDW )=129.308 E(ELEC)=302.168 | | E(HARM)=0.000 E(CDIH)=5.177 E(NCS )=0.000 E(NOE )=7.779 | | E(COUP)=0.000 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 590139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590015 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589733 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589464 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589410 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-1891.362 E(kin)=7410.072 temperature=498.285 | | Etotal =-9301.434 grad(E)=34.934 E(BOND)=2327.920 E(ANGL)=2035.674 | | E(DIHE)=1490.769 E(IMPR)=231.156 E(VDW )=177.986 E(ELEC)=-15615.748 | | E(HARM)=0.000 E(CDIH)=19.807 E(NCS )=0.000 E(NOE )=31.001 | | E(COUP)=0.000 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)=-1866.916 E(kin)=7435.892 temperature=500.022 | | Etotal =-9302.808 grad(E)=34.772 E(BOND)=2290.239 E(ANGL)=2028.024 | | E(DIHE)=1484.155 E(IMPR)=235.189 E(VDW )=196.451 E(ELEC)=-15591.602 | | E(HARM)=0.000 E(CDIH)=17.731 E(NCS )=0.000 E(NOE )=37.006 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.590 E(kin)=39.459 temperature=2.653 | | Etotal =39.916 grad(E)=0.207 E(BOND)=38.024 E(ANGL)=27.919 | | E(DIHE)=6.879 E(IMPR)=3.840 E(VDW )=13.836 E(ELEC)=22.450 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=5.932 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-1704.260 E(kin)=7442.177 temperature=500.444 | | Etotal =-9146.437 grad(E)=34.892 E(BOND)=2321.025 E(ANGL)=2054.393 | | E(DIHE)=1527.892 E(IMPR)=237.650 E(VDW )=405.114 E(ELEC)=-15742.223 | | E(HARM)=0.000 E(CDIH)=18.095 E(NCS )=0.000 E(NOE )=31.618 | | E(COUP)=0.000 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)=488.830 E(kin)=51.722 temperature=3.478 | | Etotal =480.407 grad(E)=0.620 E(BOND)=76.967 E(ANGL)=53.720 | | E(DIHE)=79.606 E(IMPR)=17.508 E(VDW )=132.145 E(ELEC)=299.214 | | E(HARM)=0.000 E(CDIH)=5.142 E(NCS )=0.000 E(NOE )=7.787 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589149 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588662 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587783 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-1813.918 E(kin)=7470.176 temperature=502.327 | | Etotal =-9284.094 grad(E)=34.823 E(BOND)=2242.170 E(ANGL)=2057.630 | | E(DIHE)=1462.292 E(IMPR)=222.015 E(VDW )=234.800 E(ELEC)=-15551.461 | | E(HARM)=0.000 E(CDIH)=12.122 E(NCS )=0.000 E(NOE )=36.339 | | E(COUP)=0.000 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)=-1885.927 E(kin)=7426.732 temperature=499.406 | | Etotal =-9312.659 grad(E)=34.773 E(BOND)=2290.742 E(ANGL)=2038.823 | | E(DIHE)=1471.499 E(IMPR)=231.109 E(VDW )=218.473 E(ELEC)=-15617.021 | | E(HARM)=0.000 E(CDIH)=17.855 E(NCS )=0.000 E(NOE )=35.861 | | E(COUP)=0.000 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)=34.715 E(kin)=38.563 temperature=2.593 | | Etotal =55.082 grad(E)=0.186 E(BOND)=35.987 E(ANGL)=29.164 | | E(DIHE)=11.845 E(IMPR)=5.809 E(VDW )=22.952 E(ELEC)=38.775 | | E(HARM)=0.000 E(CDIH)=5.935 E(NCS )=0.000 E(NOE )=3.733 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-1708.918 E(kin)=7441.781 temperature=500.418 | | Etotal =-9150.699 grad(E)=34.889 E(BOND)=2320.249 E(ANGL)=2053.994 | | E(DIHE)=1526.446 E(IMPR)=237.482 E(VDW )=400.328 E(ELEC)=-15739.013 | | E(HARM)=0.000 E(CDIH)=18.089 E(NCS )=0.000 E(NOE )=31.727 | | 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 1950 steps ----------------------- | E(kin)+E(total)=483.408 E(kin)=51.484 temperature=3.462 | | Etotal =475.017 grad(E)=0.613 E(BOND)=76.343 E(ANGL)=53.289 | | E(DIHE)=79.105 E(IMPR)=17.338 E(VDW )=133.785 E(ELEC)=296.081 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=7.739 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587752 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587598 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587242 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-1857.538 E(kin)=7425.331 temperature=499.311 | | Etotal =-9282.870 grad(E)=34.535 E(BOND)=2267.936 E(ANGL)=2021.217 | | E(DIHE)=1494.072 E(IMPR)=241.493 E(VDW )=208.760 E(ELEC)=-15550.281 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=20.586 | | 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)=-1871.106 E(kin)=7439.668 temperature=500.275 | | Etotal =-9310.774 grad(E)=34.758 E(BOND)=2305.643 E(ANGL)=2036.993 | | E(DIHE)=1476.594 E(IMPR)=231.116 E(VDW )=248.262 E(ELEC)=-15652.266 | | E(HARM)=0.000 E(CDIH)=14.777 E(NCS )=0.000 E(NOE )=28.106 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.623 E(kin)=43.788 temperature=2.944 | | Etotal =45.424 grad(E)=0.239 E(BOND)=45.140 E(ANGL)=24.083 | | E(DIHE)=7.579 E(IMPR)=6.047 E(VDW )=37.196 E(ELEC)=52.245 | | E(HARM)=0.000 E(CDIH)=3.931 E(NCS )=0.000 E(NOE )=4.474 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-1712.972 E(kin)=7441.728 temperature=500.414 | | Etotal =-9154.701 grad(E)=34.885 E(BOND)=2319.884 E(ANGL)=2053.569 | | E(DIHE)=1525.199 E(IMPR)=237.323 E(VDW )=396.526 E(ELEC)=-15736.844 | | E(HARM)=0.000 E(CDIH)=18.006 E(NCS )=0.000 E(NOE )=31.636 | | E(COUP)=0.000 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)=478.015 E(kin)=51.307 temperature=3.450 | | Etotal =469.762 grad(E)=0.607 E(BOND)=75.754 E(ANGL)=52.823 | | E(DIHE)=78.506 E(IMPR)=17.175 E(VDW )=134.347 E(ELEC)=292.786 | | E(HARM)=0.000 E(CDIH)=5.163 E(NCS )=0.000 E(NOE )=7.695 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4989 SELRPN: 0 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.02113 0.01206 -0.02547 ang. mom. [amu A/ps] : 48608.48562 173299.15021 -69957.36191 kin. ener. [Kcal/mol] : 0.36985 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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 12709 exclusions, 4287 interactions(1-4) and 8422 GB exclusions NBONDS: found 587242 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)=-642.843 E(kin)=7530.133 temperature=506.359 | | Etotal =-8172.976 grad(E)=34.067 E(BOND)=2225.797 E(ANGL)=2080.604 | | E(DIHE)=2490.120 E(IMPR)=338.090 E(VDW )=208.760 E(ELEC)=-15550.281 | | E(HARM)=0.000 E(CDIH)=13.347 E(NCS )=0.000 E(NOE )=20.586 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 587348 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587238 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-978.946 E(kin)=7598.931 temperature=510.985 | | Etotal =-8577.877 grad(E)=34.202 E(BOND)=2246.653 E(ANGL)=1989.932 | | E(DIHE)=2334.161 E(IMPR)=273.807 E(VDW )=206.536 E(ELEC)=-15670.721 | | E(HARM)=0.000 E(CDIH)=15.246 E(NCS )=0.000 E(NOE )=26.510 | | E(COUP)=0.000 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)=-757.945 E(kin)=7480.312 temperature=503.009 | | Etotal =-8238.257 grad(E)=35.260 E(BOND)=2335.410 E(ANGL)=2121.764 | | E(DIHE)=2370.020 E(IMPR)=294.357 E(VDW )=253.655 E(ELEC)=-15657.328 | | E(HARM)=0.000 E(CDIH)=15.317 E(NCS )=0.000 E(NOE )=28.548 | | 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)=106.769 E(kin)=86.370 temperature=5.808 | | Etotal =154.051 grad(E)=0.790 E(BOND)=47.891 E(ANGL)=61.261 | | E(DIHE)=39.059 E(IMPR)=25.013 E(VDW )=46.062 E(ELEC)=49.590 | | E(HARM)=0.000 E(CDIH)=3.726 E(NCS )=0.000 E(NOE )=5.292 | | E(COUP)=0.000 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 587529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587691 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587586 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1021.816 E(kin)=7465.791 temperature=502.032 | | Etotal =-8487.607 grad(E)=34.906 E(BOND)=2291.023 E(ANGL)=2064.229 | | E(DIHE)=2310.785 E(IMPR)=266.892 E(VDW )=296.053 E(ELEC)=-15770.869 | | E(HARM)=0.000 E(CDIH)=20.032 E(NCS )=0.000 E(NOE )=34.248 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-978.153 E(kin)=7439.302 temperature=500.251 | | Etotal =-8417.456 grad(E)=35.047 E(BOND)=2320.301 E(ANGL)=2085.191 | | E(DIHE)=2326.680 E(IMPR)=276.779 E(VDW )=300.801 E(ELEC)=-15779.121 | | E(HARM)=0.000 E(CDIH)=16.279 E(NCS )=0.000 E(NOE )=35.633 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.237 E(kin)=57.724 temperature=3.882 | | Etotal =66.785 grad(E)=0.528 E(BOND)=40.006 E(ANGL)=49.805 | | E(DIHE)=10.226 E(IMPR)=4.453 E(VDW )=25.032 E(ELEC)=39.550 | | E(HARM)=0.000 E(CDIH)=5.091 E(NCS )=0.000 E(NOE )=6.636 | | E(COUP)=0.000 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)=-868.049 E(kin)=7459.807 temperature=501.630 | | Etotal =-8327.856 grad(E)=35.154 E(BOND)=2327.856 E(ANGL)=2103.477 | | E(DIHE)=2348.350 E(IMPR)=285.568 E(VDW )=277.228 E(ELEC)=-15718.224 | | E(HARM)=0.000 E(CDIH)=15.798 E(NCS )=0.000 E(NOE )=32.091 | | E(COUP)=0.000 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)=134.785 E(kin)=76.265 temperature=5.128 | | Etotal =148.741 grad(E)=0.680 E(BOND)=44.767 E(ANGL)=58.747 | | E(DIHE)=35.842 E(IMPR)=20.000 E(VDW )=43.930 E(ELEC)=75.631 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=6.969 | | E(COUP)=0.000 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 587942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 587956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588493 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 588800 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1013.009 E(kin)=7403.030 temperature=497.812 | | Etotal =-8416.039 grad(E)=35.349 E(BOND)=2354.205 E(ANGL)=2111.679 | | E(DIHE)=2335.438 E(IMPR)=262.460 E(VDW )=288.641 E(ELEC)=-15809.689 | | E(HARM)=0.000 E(CDIH)=9.674 E(NCS )=0.000 E(NOE )=31.554 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1012.854 E(kin)=7434.276 temperature=499.913 | | Etotal =-8447.130 grad(E)=34.963 E(BOND)=2319.881 E(ANGL)=2061.919 | | E(DIHE)=2313.932 E(IMPR)=266.016 E(VDW )=290.275 E(ELEC)=-15747.860 | | E(HARM)=0.000 E(CDIH)=16.920 E(NCS )=0.000 E(NOE )=31.787 | | 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)=37.667 E(kin)=69.379 temperature=4.665 | | Etotal =78.683 grad(E)=0.565 E(BOND)=35.432 E(ANGL)=44.828 | | E(DIHE)=10.663 E(IMPR)=11.667 E(VDW )=28.288 E(ELEC)=51.560 | | E(HARM)=0.000 E(CDIH)=5.629 E(NCS )=0.000 E(NOE )=5.483 | | E(COUP)=0.000 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)=-916.318 E(kin)=7451.297 temperature=501.057 | | Etotal =-8367.614 grad(E)=35.090 E(BOND)=2325.197 E(ANGL)=2089.625 | | E(DIHE)=2336.878 E(IMPR)=279.050 E(VDW )=281.577 E(ELEC)=-15728.103 | | E(HARM)=0.000 E(CDIH)=16.172 E(NCS )=0.000 E(NOE )=31.989 | | 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 150 steps ----------------------- | E(kin)+E(total)=131.316 E(kin)=75.013 temperature=5.044 | | Etotal =141.331 grad(E)=0.650 E(BOND)=42.056 E(ANGL)=57.917 | | E(DIHE)=34.023 E(IMPR)=19.924 E(VDW )=39.889 E(ELEC)=69.962 | | E(HARM)=0.000 E(CDIH)=4.926 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 589341 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590134 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-978.820 E(kin)=7395.791 temperature=497.325 | | Etotal =-8374.611 grad(E)=34.953 E(BOND)=2264.618 E(ANGL)=2122.412 | | E(DIHE)=2278.979 E(IMPR)=267.171 E(VDW )=234.494 E(ELEC)=-15587.897 | | E(HARM)=0.000 E(CDIH)=21.717 E(NCS )=0.000 E(NOE )=23.895 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1074.741 E(kin)=7430.964 temperature=499.690 | | Etotal =-8505.704 grad(E)=34.872 E(BOND)=2309.127 E(ANGL)=2064.291 | | E(DIHE)=2312.442 E(IMPR)=266.732 E(VDW )=290.972 E(ELEC)=-15796.810 | | E(HARM)=0.000 E(CDIH)=16.649 E(NCS )=0.000 E(NOE )=30.893 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=45.416 E(kin)=60.889 temperature=4.094 | | Etotal =80.173 grad(E)=0.445 E(BOND)=41.135 E(ANGL)=34.245 | | E(DIHE)=13.908 E(IMPR)=3.514 E(VDW )=23.486 E(ELEC)=85.512 | | E(HARM)=0.000 E(CDIH)=4.494 E(NCS )=0.000 E(NOE )=3.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-955.923 E(kin)=7446.213 temperature=500.716 | | Etotal =-8402.137 grad(E)=35.036 E(BOND)=2321.180 E(ANGL)=2083.291 | | E(DIHE)=2330.769 E(IMPR)=275.971 E(VDW )=283.926 E(ELEC)=-15745.280 | | E(HARM)=0.000 E(CDIH)=16.291 E(NCS )=0.000 E(NOE )=31.715 | | 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 200 steps ----------------------- | E(kin)+E(total)=134.738 E(kin)=72.281 temperature=4.860 | | Etotal =141.997 grad(E)=0.613 E(BOND)=42.402 E(ANGL)=54.123 | | E(DIHE)=32.070 E(IMPR)=18.146 E(VDW )=36.712 E(ELEC)=79.901 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=5.884 | | E(COUP)=0.000 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] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : 0.07233 -0.05447 0.00573 ang. mom. [amu A/ps] : 307250.26735 196135.34348 57338.41708 kin. ener. [Kcal/mol] : 2.45382 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-1231.922 E(kin)=7018.053 temperature=471.924 | | Etotal =-8249.975 grad(E)=34.499 E(BOND)=2223.523 E(ANGL)=2181.275 | | E(DIHE)=2278.979 E(IMPR)=374.039 E(VDW )=234.494 E(ELEC)=-15587.897 | | E(HARM)=0.000 E(CDIH)=21.717 E(NCS )=0.000 E(NOE )=23.895 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 590140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590019 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589730 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589767 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1596.360 E(kin)=7090.494 temperature=476.795 | | Etotal =-8686.855 grad(E)=34.241 E(BOND)=2248.654 E(ANGL)=1971.698 | | E(DIHE)=2324.073 E(IMPR)=290.258 E(VDW )=243.039 E(ELEC)=-15803.776 | | E(HARM)=0.000 E(CDIH)=17.198 E(NCS )=0.000 E(NOE )=22.002 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1418.174 E(kin)=7110.685 temperature=478.153 | | Etotal =-8528.860 grad(E)=34.468 E(BOND)=2246.389 E(ANGL)=2020.484 | | E(DIHE)=2316.328 E(IMPR)=320.181 E(VDW )=230.402 E(ELEC)=-15706.445 | | E(HARM)=0.000 E(CDIH)=16.866 E(NCS )=0.000 E(NOE )=26.936 | | E(COUP)=0.000 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)=118.426 E(kin)=52.386 temperature=3.523 | | Etotal =122.934 grad(E)=0.312 E(BOND)=46.428 E(ANGL)=52.718 | | E(DIHE)=12.372 E(IMPR)=18.839 E(VDW )=15.604 E(ELEC)=46.791 | | E(HARM)=0.000 E(CDIH)=4.459 E(NCS )=0.000 E(NOE )=3.802 | | 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 589439 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589142 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1666.937 E(kin)=7091.771 temperature=476.881 | | Etotal =-8758.707 grad(E)=33.719 E(BOND)=2215.879 E(ANGL)=1946.564 | | E(DIHE)=2320.334 E(IMPR)=328.161 E(VDW )=300.734 E(ELEC)=-15911.707 | | E(HARM)=0.000 E(CDIH)=19.401 E(NCS )=0.000 E(NOE )=21.927 | | 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)=-1617.660 E(kin)=7071.777 temperature=475.537 | | Etotal =-8689.437 grad(E)=34.190 E(BOND)=2211.590 E(ANGL)=1935.394 | | E(DIHE)=2329.527 E(IMPR)=311.187 E(VDW )=297.848 E(ELEC)=-15812.112 | | E(HARM)=0.000 E(CDIH)=12.775 E(NCS )=0.000 E(NOE )=24.354 | | E(COUP)=0.000 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)=32.106 E(kin)=60.119 temperature=4.043 | | Etotal =67.315 grad(E)=0.415 E(BOND)=42.175 E(ANGL)=31.443 | | E(DIHE)=10.525 E(IMPR)=13.078 E(VDW )=35.723 E(ELEC)=51.782 | | E(HARM)=0.000 E(CDIH)=3.730 E(NCS )=0.000 E(NOE )=5.702 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-1517.917 E(kin)=7091.231 temperature=476.845 | | Etotal =-8609.148 grad(E)=34.329 E(BOND)=2228.989 E(ANGL)=1977.939 | | E(DIHE)=2322.927 E(IMPR)=315.684 E(VDW )=264.125 E(ELEC)=-15759.278 | | E(HARM)=0.000 E(CDIH)=14.820 E(NCS )=0.000 E(NOE )=25.645 | | E(COUP)=0.000 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)=132.198 E(kin)=59.647 temperature=4.011 | | Etotal =127.547 grad(E)=0.393 E(BOND)=47.644 E(ANGL)=60.778 | | E(DIHE)=13.247 E(IMPR)=16.828 E(VDW )=43.555 E(ELEC)=72.296 | | E(HARM)=0.000 E(CDIH)=4.591 E(NCS )=0.000 E(NOE )=5.015 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 589075 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589039 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589166 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589365 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1681.714 E(kin)=7126.581 temperature=479.222 | | Etotal =-8808.295 grad(E)=34.041 E(BOND)=2291.425 E(ANGL)=1895.262 | | E(DIHE)=2291.366 E(IMPR)=300.606 E(VDW )=308.584 E(ELEC)=-15960.929 | | E(HARM)=0.000 E(CDIH)=14.632 E(NCS )=0.000 E(NOE )=50.758 | | E(COUP)=0.000 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)=-1678.402 E(kin)=7067.871 temperature=475.274 | | Etotal =-8746.273 grad(E)=34.119 E(BOND)=2212.927 E(ANGL)=1952.836 | | E(DIHE)=2319.236 E(IMPR)=323.377 E(VDW )=293.460 E(ELEC)=-15900.851 | | E(HARM)=0.000 E(CDIH)=14.223 E(NCS )=0.000 E(NOE )=38.518 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.209 E(kin)=42.854 temperature=2.882 | | Etotal =46.268 grad(E)=0.305 E(BOND)=39.618 E(ANGL)=39.255 | | E(DIHE)=13.846 E(IMPR)=14.834 E(VDW )=25.478 E(ELEC)=35.486 | | E(HARM)=0.000 E(CDIH)=4.271 E(NCS )=0.000 E(NOE )=9.256 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-1571.412 E(kin)=7083.445 temperature=476.321 | | Etotal =-8654.857 grad(E)=34.259 E(BOND)=2223.635 E(ANGL)=1969.571 | | E(DIHE)=2321.697 E(IMPR)=318.248 E(VDW )=273.903 E(ELEC)=-15806.469 | | E(HARM)=0.000 E(CDIH)=14.621 E(NCS )=0.000 E(NOE )=29.936 | | E(COUP)=0.000 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)=132.327 E(kin)=55.725 temperature=3.747 | | Etotal =125.450 grad(E)=0.379 E(BOND)=45.758 E(ANGL)=55.824 | | E(DIHE)=13.561 E(IMPR)=16.592 E(VDW )=40.894 E(ELEC)=91.423 | | E(HARM)=0.000 E(CDIH)=4.496 E(NCS )=0.000 E(NOE )=9.064 | | E(COUP)=0.000 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 589537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589716 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 589940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1769.684 E(kin)=7076.630 temperature=475.863 | | Etotal =-8846.314 grad(E)=33.214 E(BOND)=2173.825 E(ANGL)=1912.520 | | E(DIHE)=2316.067 E(IMPR)=298.928 E(VDW )=274.463 E(ELEC)=-15870.722 | | E(HARM)=0.000 E(CDIH)=21.033 E(NCS )=0.000 E(NOE )=27.572 | | E(COUP)=0.000 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)=-1774.155 E(kin)=7071.121 temperature=475.493 | | Etotal =-8845.276 grad(E)=34.007 E(BOND)=2211.061 E(ANGL)=1948.970 | | E(DIHE)=2297.549 E(IMPR)=296.016 E(VDW )=319.302 E(ELEC)=-15960.890 | | E(HARM)=0.000 E(CDIH)=15.701 E(NCS )=0.000 E(NOE )=27.015 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.771 E(kin)=59.979 temperature=4.033 | | Etotal =60.985 grad(E)=0.501 E(BOND)=44.884 E(ANGL)=29.996 | | E(DIHE)=8.094 E(IMPR)=9.930 E(VDW )=44.515 E(ELEC)=58.344 | | E(HARM)=0.000 E(CDIH)=3.936 E(NCS )=0.000 E(NOE )=8.978 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-1622.098 E(kin)=7080.364 temperature=476.114 | | Etotal =-8702.462 grad(E)=34.196 E(BOND)=2220.492 E(ANGL)=1964.421 | | E(DIHE)=2315.660 E(IMPR)=312.690 E(VDW )=285.253 E(ELEC)=-15845.074 | | E(HARM)=0.000 E(CDIH)=14.891 E(NCS )=0.000 E(NOE )=29.206 | | 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)=145.126 E(kin)=57.069 temperature=3.838 | | Etotal =139.756 grad(E)=0.427 E(BOND)=45.865 E(ANGL)=51.398 | | E(DIHE)=16.237 E(IMPR)=17.994 E(VDW )=46.218 E(ELEC)=107.660 | | E(HARM)=0.000 E(CDIH)=4.388 E(NCS )=0.000 E(NOE )=9.130 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : 0.03521 -0.01324 0.09039 ang. mom. [amu A/ps] :-173103.09039 83620.88732 -71338.50304 kin. ener. [Kcal/mol] : 2.85766 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-1989.568 E(kin)=6719.723 temperature=451.863 | | Etotal =-8709.292 grad(E)=32.830 E(BOND)=2133.697 E(ANGL)=1970.099 | | E(DIHE)=2316.067 E(IMPR)=418.499 E(VDW )=274.463 E(ELEC)=-15870.722 | | E(HARM)=0.000 E(CDIH)=21.033 E(NCS )=0.000 E(NOE )=27.572 | | E(COUP)=0.000 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 590463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 590711 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2449.373 E(kin)=6710.051 temperature=451.213 | | Etotal =-9159.424 grad(E)=33.143 E(BOND)=2182.583 E(ANGL)=1786.694 | | E(DIHE)=2299.559 E(IMPR)=338.262 E(VDW )=304.053 E(ELEC)=-16115.328 | | E(HARM)=0.000 E(CDIH)=15.974 E(NCS )=0.000 E(NOE )=28.780 | | E(COUP)=0.000 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)=-2245.274 E(kin)=6750.327 temperature=453.921 | | Etotal =-8995.601 grad(E)=33.416 E(BOND)=2158.390 E(ANGL)=1875.947 | | E(DIHE)=2295.632 E(IMPR)=358.759 E(VDW )=264.629 E(ELEC)=-15993.549 | | E(HARM)=0.000 E(CDIH)=15.638 E(NCS )=0.000 E(NOE )=28.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=167.144 E(kin)=59.678 temperature=4.013 | | Etotal =163.363 grad(E)=0.489 E(BOND)=49.568 E(ANGL)=55.939 | | E(DIHE)=7.546 E(IMPR)=17.992 E(VDW )=20.663 E(ELEC)=96.380 | | E(HARM)=0.000 E(CDIH)=4.216 E(NCS )=0.000 E(NOE )=3.433 | | E(COUP)=0.000 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 591173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591235 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591309 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 591592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2548.310 E(kin)=6621.122 temperature=445.233 | | Etotal =-9169.432 grad(E)=33.187 E(BOND)=2183.325 E(ANGL)=1842.631 | | E(DIHE)=2288.799 E(IMPR)=343.893 E(VDW )=305.322 E(ELEC)=-16176.075 | | E(HARM)=0.000 E(CDIH)=12.611 E(NCS )=0.000 E(NOE )=30.062 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2508.901 E(kin)=6702.058 temperature=450.675 | | Etotal =-9210.959 grad(E)=33.111 E(BOND)=2130.984 E(ANGL)=1839.522 | | E(DIHE)=2293.739 E(IMPR)=335.735 E(VDW )=291.586 E(ELEC)=-16147.007 | | E(HARM)=0.000 E(CDIH)=13.957 E(NCS )=0.000 E(NOE )=30.525 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.778 E(kin)=42.336 temperature=2.847 | | Etotal =50.126 grad(E)=0.230 E(BOND)=46.768 E(ANGL)=36.860 | | E(DIHE)=5.067 E(IMPR)=12.476 E(VDW )=19.075 E(ELEC)=39.000 | | E(HARM)=0.000 E(CDIH)=2.953 E(NCS )=0.000 E(NOE )=3.887 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2377.087 E(kin)=6726.193 temperature=452.298 | | Etotal =-9103.280 grad(E)=33.264 E(BOND)=2144.687 E(ANGL)=1857.735 | | E(DIHE)=2294.685 E(IMPR)=347.247 E(VDW )=278.108 E(ELEC)=-16070.278 | | E(HARM)=0.000 E(CDIH)=14.798 E(NCS )=0.000 E(NOE )=29.739 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=178.940 E(kin)=57.091 temperature=3.839 | | Etotal =161.848 grad(E)=0.411 E(BOND)=50.099 E(ANGL)=50.750 | | E(DIHE)=6.497 E(IMPR)=19.293 E(VDW )=24.022 E(ELEC)=106.266 | | E(HARM)=0.000 E(CDIH)=3.736 E(NCS )=0.000 E(NOE )=3.750 | | E(COUP)=0.000 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 591804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592041 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 592834 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2483.505 E(kin)=6665.833 temperature=448.239 | | Etotal =-9149.338 grad(E)=33.346 E(BOND)=2176.133 E(ANGL)=1837.244 | | E(DIHE)=2315.102 E(IMPR)=338.422 E(VDW )=342.177 E(ELEC)=-16201.389 | | E(HARM)=0.000 E(CDIH)=12.160 E(NCS )=0.000 E(NOE )=30.813 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2496.659 E(kin)=6686.012 temperature=449.596 | | Etotal =-9182.671 grad(E)=33.151 E(BOND)=2125.055 E(ANGL)=1819.735 | | E(DIHE)=2297.796 E(IMPR)=322.728 E(VDW )=289.092 E(ELEC)=-16080.439 | | E(HARM)=0.000 E(CDIH)=13.467 E(NCS )=0.000 E(NOE )=29.896 | | E(COUP)=0.000 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)=21.191 E(kin)=43.363 temperature=2.916 | | Etotal =42.862 grad(E)=0.196 E(BOND)=39.616 E(ANGL)=36.297 | | E(DIHE)=10.846 E(IMPR)=11.066 E(VDW )=33.280 E(ELEC)=55.987 | | E(HARM)=0.000 E(CDIH)=4.676 E(NCS )=0.000 E(NOE )=2.887 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2416.944 E(kin)=6712.799 temperature=451.398 | | Etotal =-9129.744 grad(E)=33.226 E(BOND)=2138.143 E(ANGL)=1845.068 | | E(DIHE)=2295.722 E(IMPR)=339.074 E(VDW )=281.769 E(ELEC)=-16073.665 | | E(HARM)=0.000 E(CDIH)=14.354 E(NCS )=0.000 E(NOE )=29.791 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.077 E(kin)=56.200 temperature=3.779 | | Etotal =139.557 grad(E)=0.358 E(BOND)=47.771 E(ANGL)=49.771 | | E(DIHE)=8.337 E(IMPR)=20.556 E(VDW )=27.941 E(ELEC)=92.715 | | E(HARM)=0.000 E(CDIH)=4.121 E(NCS )=0.000 E(NOE )=3.487 | | E(COUP)=0.000 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 592978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594121 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2489.818 E(kin)=6720.565 temperature=451.920 | | Etotal =-9210.383 grad(E)=32.944 E(BOND)=2163.524 E(ANGL)=1774.587 | | E(DIHE)=2298.336 E(IMPR)=338.807 E(VDW )=380.293 E(ELEC)=-16207.114 | | E(HARM)=0.000 E(CDIH)=16.446 E(NCS )=0.000 E(NOE )=24.738 | | 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)=-2487.744 E(kin)=6693.088 temperature=450.072 | | Etotal =-9180.832 grad(E)=33.174 E(BOND)=2143.726 E(ANGL)=1833.771 | | E(DIHE)=2307.680 E(IMPR)=327.593 E(VDW )=402.265 E(ELEC)=-16242.174 | | E(HARM)=0.000 E(CDIH)=15.117 E(NCS )=0.000 E(NOE )=31.190 | | E(COUP)=0.000 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)=8.313 E(kin)=33.643 temperature=2.262 | | Etotal =34.542 grad(E)=0.267 E(BOND)=37.638 E(ANGL)=27.767 | | E(DIHE)=7.092 E(IMPR)=8.930 E(VDW )=25.848 E(ELEC)=42.104 | | E(HARM)=0.000 E(CDIH)=3.345 E(NCS )=0.000 E(NOE )=2.733 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-2434.644 E(kin)=6707.871 temperature=451.066 | | Etotal =-9142.516 grad(E)=33.213 E(BOND)=2139.539 E(ANGL)=1842.244 | | E(DIHE)=2298.712 E(IMPR)=336.203 E(VDW )=311.893 E(ELEC)=-16115.792 | | E(HARM)=0.000 E(CDIH)=14.545 E(NCS )=0.000 E(NOE )=30.141 | | 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)=139.506 E(kin)=52.199 temperature=3.510 | | Etotal =124.076 grad(E)=0.339 E(BOND)=45.514 E(ANGL)=45.547 | | E(DIHE)=9.566 E(IMPR)=19.015 E(VDW )=58.948 E(ELEC)=110.518 | | E(HARM)=0.000 E(CDIH)=3.956 E(NCS )=0.000 E(NOE )=3.370 | | E(COUP)=0.000 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] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : 0.02700 -0.03931 -0.04141 ang. mom. [amu A/ps] :-266495.95095 -29094.20103 145186.41581 kin. ener. [Kcal/mol] : 1.18894 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-2731.895 E(kin)=6328.728 temperature=425.571 | | Etotal =-9060.623 grad(E)=32.671 E(BOND)=2127.995 E(ANGL)=1824.352 | | E(DIHE)=2298.336 E(IMPR)=474.329 E(VDW )=380.293 E(ELEC)=-16207.114 | | E(HARM)=0.000 E(CDIH)=16.446 E(NCS )=0.000 E(NOE )=24.738 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593849 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 593933 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3102.472 E(kin)=6357.788 temperature=427.525 | | Etotal =-9460.260 grad(E)=32.566 E(BOND)=2180.955 E(ANGL)=1679.765 | | E(DIHE)=2295.186 E(IMPR)=354.157 E(VDW )=209.870 E(ELEC)=-16217.658 | | E(HARM)=0.000 E(CDIH)=9.635 E(NCS )=0.000 E(NOE )=27.830 | | E(COUP)=0.000 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)=-2923.966 E(kin)=6368.304 temperature=428.232 | | Etotal =-9292.270 grad(E)=32.483 E(BOND)=2116.789 E(ANGL)=1794.425 | | E(DIHE)=2301.814 E(IMPR)=378.791 E(VDW )=276.446 E(ELEC)=-16204.187 | | E(HARM)=0.000 E(CDIH)=14.509 E(NCS )=0.000 E(NOE )=29.143 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=123.207 E(kin)=43.782 temperature=2.944 | | Etotal =127.734 grad(E)=0.284 E(BOND)=51.489 E(ANGL)=42.096 | | E(DIHE)=12.794 E(IMPR)=27.992 E(VDW )=48.613 E(ELEC)=42.618 | | E(HARM)=0.000 E(CDIH)=5.257 E(NCS )=0.000 E(NOE )=3.156 | | E(COUP)=0.000 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 594002 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594608 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3268.939 E(kin)=6269.853 temperature=421.612 | | Etotal =-9538.792 grad(E)=32.444 E(BOND)=2163.917 E(ANGL)=1699.231 | | E(DIHE)=2286.359 E(IMPR)=350.106 E(VDW )=387.307 E(ELEC)=-16455.043 | | E(HARM)=0.000 E(CDIH)=13.020 E(NCS )=0.000 E(NOE )=16.311 | | E(COUP)=0.000 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)=-3184.158 E(kin)=6338.362 temperature=426.219 | | Etotal =-9522.520 grad(E)=32.139 E(BOND)=2091.322 E(ANGL)=1731.082 | | E(DIHE)=2285.801 E(IMPR)=355.786 E(VDW )=307.577 E(ELEC)=-16331.657 | | E(HARM)=0.000 E(CDIH)=12.559 E(NCS )=0.000 E(NOE )=25.009 | | E(COUP)=0.000 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)=44.264 E(kin)=40.094 temperature=2.696 | | Etotal =60.721 grad(E)=0.260 E(BOND)=49.122 E(ANGL)=37.148 | | E(DIHE)=8.634 E(IMPR)=11.708 E(VDW )=43.842 E(ELEC)=77.212 | | E(HARM)=0.000 E(CDIH)=3.698 E(NCS )=0.000 E(NOE )=3.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-3054.062 E(kin)=6353.333 temperature=427.226 | | Etotal =-9407.395 grad(E)=32.311 E(BOND)=2104.056 E(ANGL)=1762.754 | | E(DIHE)=2293.808 E(IMPR)=367.288 E(VDW )=292.012 E(ELEC)=-16267.922 | | E(HARM)=0.000 E(CDIH)=13.534 E(NCS )=0.000 E(NOE )=27.076 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=159.670 E(kin)=44.568 temperature=2.997 | | Etotal =152.497 grad(E)=0.322 E(BOND)=51.906 E(ANGL)=50.785 | | E(DIHE)=13.536 E(IMPR)=24.344 E(VDW )=48.836 E(ELEC)=89.169 | | E(HARM)=0.000 E(CDIH)=4.648 E(NCS )=0.000 E(NOE )=3.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 594736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594835 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3326.568 E(kin)=6305.838 temperature=424.032 | | Etotal =-9632.406 grad(E)=31.972 E(BOND)=2078.074 E(ANGL)=1735.173 | | E(DIHE)=2304.215 E(IMPR)=351.198 E(VDW )=381.498 E(ELEC)=-16533.681 | | E(HARM)=0.000 E(CDIH)=26.341 E(NCS )=0.000 E(NOE )=24.776 | | E(COUP)=0.000 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)=-3283.784 E(kin)=6327.465 temperature=425.486 | | Etotal =-9611.250 grad(E)=32.028 E(BOND)=2078.923 E(ANGL)=1745.286 | | E(DIHE)=2278.626 E(IMPR)=344.188 E(VDW )=413.776 E(ELEC)=-16513.907 | | E(HARM)=0.000 E(CDIH)=14.244 E(NCS )=0.000 E(NOE )=27.615 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.273 E(kin)=38.805 temperature=2.609 | | Etotal =47.294 grad(E)=0.271 E(BOND)=46.221 E(ANGL)=31.141 | | E(DIHE)=9.470 E(IMPR)=10.277 E(VDW )=18.671 E(ELEC)=34.077 | | E(HARM)=0.000 E(CDIH)=4.028 E(NCS )=0.000 E(NOE )=5.603 | | E(COUP)=0.000 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)=-3130.636 E(kin)=6344.711 temperature=426.646 | | Etotal =-9475.347 grad(E)=32.216 E(BOND)=2095.678 E(ANGL)=1756.931 | | E(DIHE)=2288.747 E(IMPR)=359.588 E(VDW )=332.600 E(ELEC)=-16349.917 | | E(HARM)=0.000 E(CDIH)=13.771 E(NCS )=0.000 E(NOE )=27.255 | | E(COUP)=0.000 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)=170.107 E(kin)=44.439 temperature=2.988 | | Etotal =159.637 grad(E)=0.334 E(BOND)=51.465 E(ANGL)=45.940 | | E(DIHE)=14.257 E(IMPR)=23.428 E(VDW )=70.718 E(ELEC)=138.327 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=4.557 | | 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 594892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 594966 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595370 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3302.779 E(kin)=6351.565 temperature=427.107 | | Etotal =-9654.344 grad(E)=31.969 E(BOND)=2176.147 E(ANGL)=1719.816 | | E(DIHE)=2279.719 E(IMPR)=348.637 E(VDW )=339.449 E(ELEC)=-16560.093 | | E(HARM)=0.000 E(CDIH)=20.933 E(NCS )=0.000 E(NOE )=21.047 | | E(COUP)=0.000 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)=-3272.543 E(kin)=6318.905 temperature=424.910 | | Etotal =-9591.448 grad(E)=32.019 E(BOND)=2075.866 E(ANGL)=1769.386 | | E(DIHE)=2291.044 E(IMPR)=348.582 E(VDW )=342.155 E(ELEC)=-16457.528 | | E(HARM)=0.000 E(CDIH)=15.096 E(NCS )=0.000 E(NOE )=23.953 | | E(COUP)=0.000 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)=20.659 E(kin)=46.947 temperature=3.157 | | Etotal =47.532 grad(E)=0.307 E(BOND)=50.310 E(ANGL)=30.009 | | E(DIHE)=6.988 E(IMPR)=12.204 E(VDW )=33.572 E(ELEC)=53.523 | | E(HARM)=0.000 E(CDIH)=3.826 E(NCS )=0.000 E(NOE )=3.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3166.113 E(kin)=6338.259 temperature=426.212 | | Etotal =-9504.372 grad(E)=32.167 E(BOND)=2090.725 E(ANGL)=1760.045 | | E(DIHE)=2289.321 E(IMPR)=356.837 E(VDW )=334.989 E(ELEC)=-16376.820 | | E(HARM)=0.000 E(CDIH)=14.102 E(NCS )=0.000 E(NOE )=26.430 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=159.953 E(kin)=46.444 temperature=3.123 | | Etotal =149.014 grad(E)=0.338 E(BOND)=51.893 E(ANGL)=42.861 | | E(DIHE)=12.870 E(IMPR)=21.716 E(VDW )=63.637 E(ELEC)=131.294 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=4.500 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.00205 0.01387 -0.04725 ang. mom. [amu A/ps] : -60264.82797 23397.34333 162429.54786 kin. ener. [Kcal/mol] : 0.72397 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-3535.398 E(kin)=5963.735 temperature=401.027 | | Etotal =-9499.133 grad(E)=31.704 E(BOND)=2138.090 E(ANGL)=1773.630 | | E(DIHE)=2279.719 E(IMPR)=488.092 E(VDW )=339.449 E(ELEC)=-16560.093 | | E(HARM)=0.000 E(CDIH)=20.933 E(NCS )=0.000 E(NOE )=21.047 | | E(COUP)=0.000 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 595579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595713 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595655 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3962.847 E(kin)=5961.561 temperature=400.881 | | Etotal =-9924.408 grad(E)=30.719 E(BOND)=2025.830 E(ANGL)=1657.919 | | E(DIHE)=2307.672 E(IMPR)=344.643 E(VDW )=393.665 E(ELEC)=-16693.939 | | E(HARM)=0.000 E(CDIH)=13.604 E(NCS )=0.000 E(NOE )=26.198 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3799.597 E(kin)=5999.366 temperature=403.423 | | Etotal =-9798.963 grad(E)=31.303 E(BOND)=2004.341 E(ANGL)=1716.412 | | E(DIHE)=2288.125 E(IMPR)=395.737 E(VDW )=355.936 E(ELEC)=-16600.704 | | E(HARM)=0.000 E(CDIH)=13.182 E(NCS )=0.000 E(NOE )=28.008 | | 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)=137.370 E(kin)=58.276 temperature=3.919 | | Etotal =124.702 grad(E)=0.399 E(BOND)=56.223 E(ANGL)=42.004 | | E(DIHE)=10.198 E(IMPR)=43.657 E(VDW )=24.052 E(ELEC)=64.196 | | E(HARM)=0.000 E(CDIH)=3.362 E(NCS )=0.000 E(NOE )=3.673 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 595871 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 595859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 596523 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4037.553 E(kin)=5966.161 temperature=401.190 | | Etotal =-10003.714 grad(E)=31.233 E(BOND)=2015.851 E(ANGL)=1656.871 | | E(DIHE)=2283.117 E(IMPR)=333.040 E(VDW )=478.291 E(ELEC)=-16802.941 | | E(HARM)=0.000 E(CDIH)=12.556 E(NCS )=0.000 E(NOE )=19.502 | | 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)=-4014.556 E(kin)=5960.398 temperature=400.803 | | Etotal =-9974.954 grad(E)=31.034 E(BOND)=1979.865 E(ANGL)=1658.571 | | E(DIHE)=2295.441 E(IMPR)=354.438 E(VDW )=445.745 E(ELEC)=-16748.248 | | E(HARM)=0.000 E(CDIH)=15.122 E(NCS )=0.000 E(NOE )=24.113 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.940 E(kin)=51.403 temperature=3.457 | | Etotal =57.877 grad(E)=0.434 E(BOND)=56.390 E(ANGL)=28.665 | | E(DIHE)=10.614 E(IMPR)=11.499 E(VDW )=34.976 E(ELEC)=58.035 | | E(HARM)=0.000 E(CDIH)=3.597 E(NCS )=0.000 E(NOE )=2.687 | | 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)=-3907.077 E(kin)=5979.882 temperature=402.113 | | Etotal =-9886.959 grad(E)=31.168 E(BOND)=1992.103 E(ANGL)=1687.491 | | E(DIHE)=2291.783 E(IMPR)=375.087 E(VDW )=400.841 E(ELEC)=-16674.476 | | E(HARM)=0.000 E(CDIH)=14.152 E(NCS )=0.000 E(NOE )=26.060 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.844 E(kin)=58.299 temperature=3.920 | | Etotal =131.124 grad(E)=0.438 E(BOND)=57.621 E(ANGL)=46.146 | | E(DIHE)=11.032 E(IMPR)=38.019 E(VDW )=54.012 E(ELEC)=95.848 | | E(HARM)=0.000 E(CDIH)=3.614 E(NCS )=0.000 E(NOE )=3.761 | | E(COUP)=0.000 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 597120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597190 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 597880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598426 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4199.322 E(kin)=5970.283 temperature=401.468 | | Etotal =-10169.604 grad(E)=31.387 E(BOND)=2014.887 E(ANGL)=1635.821 | | E(DIHE)=2281.092 E(IMPR)=358.841 E(VDW )=436.242 E(ELEC)=-16936.665 | | E(HARM)=0.000 E(CDIH)=8.800 E(NCS )=0.000 E(NOE )=31.377 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4173.692 E(kin)=5968.992 temperature=401.381 | | Etotal =-10142.685 grad(E)=30.853 E(BOND)=1967.146 E(ANGL)=1645.140 | | E(DIHE)=2280.044 E(IMPR)=355.039 E(VDW )=445.738 E(ELEC)=-16875.489 | | E(HARM)=0.000 E(CDIH)=13.752 E(NCS )=0.000 E(NOE )=25.945 | | E(COUP)=0.000 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)=42.017 E(kin)=49.998 temperature=3.362 | | Etotal =46.483 grad(E)=0.387 E(BOND)=44.460 E(ANGL)=29.512 | | E(DIHE)=8.442 E(IMPR)=19.852 E(VDW )=17.778 E(ELEC)=44.523 | | E(HARM)=0.000 E(CDIH)=3.217 E(NCS )=0.000 E(NOE )=3.207 | | E(COUP)=0.000 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)=-3995.949 E(kin)=5976.252 temperature=401.869 | | Etotal =-9972.201 grad(E)=31.063 E(BOND)=1983.784 E(ANGL)=1673.374 | | E(DIHE)=2287.870 E(IMPR)=368.405 E(VDW )=415.806 E(ELEC)=-16741.480 | | E(HARM)=0.000 E(CDIH)=14.018 E(NCS )=0.000 E(NOE )=26.022 | | E(COUP)=0.000 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)=175.386 E(kin)=55.906 temperature=3.759 | | Etotal =163.447 grad(E)=0.447 E(BOND)=54.870 E(ANGL)=45.918 | | E(DIHE)=11.641 E(IMPR)=34.414 E(VDW )=49.982 E(ELEC)=125.557 | | E(HARM)=0.000 E(CDIH)=3.492 E(NCS )=0.000 E(NOE )=3.586 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 598640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 598684 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599255 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 599768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4199.290 E(kin)=5928.234 temperature=398.640 | | Etotal =-10127.524 grad(E)=30.833 E(BOND)=2016.559 E(ANGL)=1647.776 | | E(DIHE)=2285.105 E(IMPR)=331.917 E(VDW )=481.015 E(ELEC)=-16942.035 | | E(HARM)=0.000 E(CDIH)=17.738 E(NCS )=0.000 E(NOE )=34.402 | | E(COUP)=0.000 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)=-4222.421 E(kin)=5946.594 temperature=399.875 | | Etotal =-10169.016 grad(E)=30.792 E(BOND)=1973.392 E(ANGL)=1631.511 | | E(DIHE)=2293.829 E(IMPR)=361.399 E(VDW )=447.828 E(ELEC)=-16923.420 | | E(HARM)=0.000 E(CDIH)=17.372 E(NCS )=0.000 E(NOE )=29.072 | | E(COUP)=0.000 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)=21.583 E(kin)=48.256 temperature=3.245 | | Etotal =50.937 grad(E)=0.316 E(BOND)=41.406 E(ANGL)=27.208 | | E(DIHE)=7.257 E(IMPR)=13.292 E(VDW )=24.464 E(ELEC)=35.187 | | E(HARM)=0.000 E(CDIH)=3.352 E(NCS )=0.000 E(NOE )=4.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4052.567 E(kin)=5968.838 temperature=401.370 | | Etotal =-10021.404 grad(E)=30.996 E(BOND)=1981.186 E(ANGL)=1662.909 | | E(DIHE)=2289.360 E(IMPR)=366.653 E(VDW )=423.812 E(ELEC)=-16786.965 | | E(HARM)=0.000 E(CDIH)=14.857 E(NCS )=0.000 E(NOE )=26.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=181.118 E(kin)=55.599 temperature=3.739 | | Etotal =167.176 grad(E)=0.435 E(BOND)=52.028 E(ANGL)=45.772 | | E(DIHE)=11.021 E(IMPR)=30.686 E(VDW )=47.069 E(ELEC)=135.424 | | E(HARM)=0.000 E(CDIH)=3.750 E(NCS )=0.000 E(NOE )=4.110 | | E(COUP)=0.000 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] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : 0.05557 0.05223 0.00384 ang. mom. [amu A/ps] : 377153.20712 -29983.62177 37780.76948 kin. ener. [Kcal/mol] : 1.73825 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-4430.231 E(kin)=5547.011 temperature=373.005 | | Etotal =-9977.242 grad(E)=30.697 E(BOND)=1983.004 E(ANGL)=1698.845 | | E(DIHE)=2285.105 E(IMPR)=464.684 E(VDW )=481.015 E(ELEC)=-16942.035 | | E(HARM)=0.000 E(CDIH)=17.738 E(NCS )=0.000 E(NOE )=34.402 | | E(COUP)=0.000 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 599988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4888.935 E(kin)=5649.947 temperature=379.927 | | Etotal =-10538.882 grad(E)=29.962 E(BOND)=1881.465 E(ANGL)=1584.074 | | E(DIHE)=2281.890 E(IMPR)=351.045 E(VDW )=531.653 E(ELEC)=-17215.476 | | E(HARM)=0.000 E(CDIH)=17.441 E(NCS )=0.000 E(NOE )=29.026 | | E(COUP)=0.000 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)=-4695.256 E(kin)=5635.595 temperature=378.962 | | Etotal =-10330.851 grad(E)=30.240 E(BOND)=1898.186 E(ANGL)=1606.412 | | E(DIHE)=2298.323 E(IMPR)=387.014 E(VDW )=505.511 E(ELEC)=-17066.666 | | E(HARM)=0.000 E(CDIH)=13.500 E(NCS )=0.000 E(NOE )=26.869 | | 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 50 steps ----------------------- | E(kin)+E(total)=143.673 E(kin)=38.572 temperature=2.594 | | Etotal =132.577 grad(E)=0.265 E(BOND)=43.111 E(ANGL)=32.660 | | E(DIHE)=7.628 E(IMPR)=26.121 E(VDW )=26.886 E(ELEC)=91.459 | | E(HARM)=0.000 E(CDIH)=3.771 E(NCS )=0.000 E(NOE )=3.551 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 600503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600762 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 600862 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4984.981 E(kin)=5567.157 temperature=374.360 | | Etotal =-10552.138 grad(E)=29.933 E(BOND)=1870.551 E(ANGL)=1552.380 | | E(DIHE)=2291.840 E(IMPR)=343.789 E(VDW )=434.690 E(ELEC)=-17088.085 | | E(HARM)=0.000 E(CDIH)=18.731 E(NCS )=0.000 E(NOE )=23.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4952.266 E(kin)=5586.118 temperature=375.635 | | Etotal =-10538.383 grad(E)=29.914 E(BOND)=1858.141 E(ANGL)=1550.314 | | E(DIHE)=2286.199 E(IMPR)=353.898 E(VDW )=447.965 E(ELEC)=-17082.299 | | E(HARM)=0.000 E(CDIH)=16.181 E(NCS )=0.000 E(NOE )=31.218 | | E(COUP)=0.000 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)=23.690 E(kin)=36.722 temperature=2.469 | | Etotal =38.733 grad(E)=0.161 E(BOND)=38.289 E(ANGL)=29.253 | | E(DIHE)=11.749 E(IMPR)=16.513 E(VDW )=32.206 E(ELEC)=46.793 | | E(HARM)=0.000 E(CDIH)=4.437 E(NCS )=0.000 E(NOE )=3.956 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4823.761 E(kin)=5610.856 temperature=377.298 | | Etotal =-10434.617 grad(E)=30.077 E(BOND)=1878.163 E(ANGL)=1578.363 | | E(DIHE)=2292.261 E(IMPR)=370.456 E(VDW )=476.738 E(ELEC)=-17074.483 | | E(HARM)=0.000 E(CDIH)=14.840 E(NCS )=0.000 E(NOE )=29.044 | | E(COUP)=0.000 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)=164.666 E(kin)=45.057 temperature=3.030 | | Etotal =142.499 grad(E)=0.273 E(BOND)=45.423 E(ANGL)=41.809 | | E(DIHE)=11.613 E(IMPR)=27.416 E(VDW )=41.327 E(ELEC)=73.064 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=4.343 | | E(COUP)=0.000 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 601365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 601753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 602656 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5021.640 E(kin)=5625.988 temperature=378.316 | | Etotal =-10647.629 grad(E)=29.727 E(BOND)=1826.303 E(ANGL)=1561.671 | | E(DIHE)=2311.846 E(IMPR)=348.526 E(VDW )=399.375 E(ELEC)=-17132.381 | | E(HARM)=0.000 E(CDIH)=7.969 E(NCS )=0.000 E(NOE )=29.061 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4976.271 E(kin)=5583.202 temperature=375.439 | | Etotal =-10559.473 grad(E)=29.866 E(BOND)=1857.991 E(ANGL)=1557.961 | | E(DIHE)=2290.860 E(IMPR)=357.387 E(VDW )=466.633 E(ELEC)=-17132.602 | | E(HARM)=0.000 E(CDIH)=15.037 E(NCS )=0.000 E(NOE )=27.261 | | 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 50 steps ----------------------- | E(kin)+E(total)=19.780 E(kin)=35.309 temperature=2.374 | | Etotal =42.183 grad(E)=0.125 E(BOND)=38.219 E(ANGL)=21.653 | | E(DIHE)=6.789 E(IMPR)=12.928 E(VDW )=45.594 E(ELEC)=45.221 | | E(HARM)=0.000 E(CDIH)=5.185 E(NCS )=0.000 E(NOE )=2.057 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-4874.597 E(kin)=5601.638 temperature=376.678 | | Etotal =-10476.236 grad(E)=30.006 E(BOND)=1871.439 E(ANGL)=1571.562 | | E(DIHE)=2291.794 E(IMPR)=366.100 E(VDW )=473.370 E(ELEC)=-17093.856 | | E(HARM)=0.000 E(CDIH)=14.906 E(NCS )=0.000 E(NOE )=28.449 | | E(COUP)=0.000 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)=152.891 E(kin)=44.034 temperature=2.961 | | Etotal =132.645 grad(E)=0.255 E(BOND)=44.191 E(ANGL)=37.604 | | E(DIHE)=10.281 E(IMPR)=24.388 E(VDW )=43.061 E(ELEC)=70.648 | | E(HARM)=0.000 E(CDIH)=4.633 E(NCS )=0.000 E(NOE )=3.833 | | E(COUP)=0.000 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 603318 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 603652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604302 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 604717 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5081.382 E(kin)=5545.319 temperature=372.891 | | Etotal =-10626.701 grad(E)=30.010 E(BOND)=1851.700 E(ANGL)=1557.209 | | E(DIHE)=2329.635 E(IMPR)=375.097 E(VDW )=494.841 E(ELEC)=-17283.041 | | E(HARM)=0.000 E(CDIH)=16.968 E(NCS )=0.000 E(NOE )=30.891 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5080.542 E(kin)=5581.915 temperature=375.352 | | Etotal =-10662.456 grad(E)=29.743 E(BOND)=1854.508 E(ANGL)=1558.633 | | E(DIHE)=2309.814 E(IMPR)=352.910 E(VDW )=522.556 E(ELEC)=-17300.384 | | E(HARM)=0.000 E(CDIH)=12.541 E(NCS )=0.000 E(NOE )=26.966 | | E(COUP)=0.000 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)=25.401 E(kin)=29.891 temperature=2.010 | | Etotal =33.733 grad(E)=0.160 E(BOND)=38.268 E(ANGL)=26.349 | | E(DIHE)=8.365 E(IMPR)=15.446 E(VDW )=56.842 E(ELEC)=72.070 | | E(HARM)=0.000 E(CDIH)=3.670 E(NCS )=0.000 E(NOE )=3.653 | | E(COUP)=0.000 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)=-4926.084 E(kin)=5596.707 temperature=376.347 | | Etotal =-10522.791 grad(E)=29.941 E(BOND)=1867.206 E(ANGL)=1568.330 | | E(DIHE)=2296.299 E(IMPR)=362.802 E(VDW )=485.666 E(ELEC)=-17145.488 | | E(HARM)=0.000 E(CDIH)=14.315 E(NCS )=0.000 E(NOE )=28.079 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=160.142 E(kin)=41.839 temperature=2.813 | | Etotal =141.360 grad(E)=0.261 E(BOND)=43.410 E(ANGL)=35.574 | | E(DIHE)=12.556 E(IMPR)=23.202 E(VDW )=51.498 E(ELEC)=114.191 | | E(HARM)=0.000 E(CDIH)=4.530 E(NCS )=0.000 E(NOE )=3.843 | | E(COUP)=0.000 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] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : 0.01699 -0.06582 0.02047 ang. mom. [amu A/ps] : 23486.16953 91264.70668 138713.81733 kin. ener. [Kcal/mol] : 1.50249 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-5338.669 E(kin)=5120.503 temperature=344.325 | | Etotal =-10459.172 grad(E)=29.981 E(BOND)=1820.516 E(ANGL)=1605.882 | | E(DIHE)=2329.635 E(IMPR)=525.136 E(VDW )=494.841 E(ELEC)=-17283.041 | | E(HARM)=0.000 E(CDIH)=16.968 E(NCS )=0.000 E(NOE )=30.891 | | 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 604905 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605181 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5708.828 E(kin)=5245.658 temperature=352.741 | | Etotal =-10954.486 grad(E)=29.503 E(BOND)=1794.720 E(ANGL)=1505.914 | | E(DIHE)=2310.491 E(IMPR)=338.680 E(VDW )=450.798 E(ELEC)=-17399.927 | | E(HARM)=0.000 E(CDIH)=11.291 E(NCS )=0.000 E(NOE )=33.547 | | E(COUP)=0.000 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)=-5535.753 E(kin)=5253.950 temperature=353.298 | | Etotal =-10789.702 grad(E)=29.268 E(BOND)=1799.249 E(ANGL)=1525.819 | | E(DIHE)=2320.107 E(IMPR)=377.910 E(VDW )=460.832 E(ELEC)=-17319.159 | | E(HARM)=0.000 E(CDIH)=15.988 E(NCS )=0.000 E(NOE )=29.551 | | 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)=120.506 E(kin)=46.472 temperature=3.125 | | Etotal =123.342 grad(E)=0.406 E(BOND)=38.334 E(ANGL)=33.053 | | E(DIHE)=4.676 E(IMPR)=44.723 E(VDW )=23.474 E(ELEC)=37.949 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=3.814 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 605405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 605709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 606136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5769.735 E(kin)=5227.517 temperature=351.521 | | Etotal =-10997.252 grad(E)=29.248 E(BOND)=1807.744 E(ANGL)=1543.367 | | E(DIHE)=2294.486 E(IMPR)=341.559 E(VDW )=575.097 E(ELEC)=-17598.251 | | E(HARM)=0.000 E(CDIH)=14.792 E(NCS )=0.000 E(NOE )=23.952 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5770.221 E(kin)=5211.708 temperature=350.458 | | Etotal =-10981.929 grad(E)=28.946 E(BOND)=1781.734 E(ANGL)=1491.095 | | E(DIHE)=2302.402 E(IMPR)=349.886 E(VDW )=535.415 E(ELEC)=-17489.399 | | E(HARM)=0.000 E(CDIH)=13.551 E(NCS )=0.000 E(NOE )=33.389 | | E(COUP)=0.000 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)=23.274 E(kin)=43.394 temperature=2.918 | | Etotal =47.443 grad(E)=0.422 E(BOND)=32.069 E(ANGL)=37.722 | | E(DIHE)=6.725 E(IMPR)=9.401 E(VDW )=51.252 E(ELEC)=56.549 | | E(HARM)=0.000 E(CDIH)=2.212 E(NCS )=0.000 E(NOE )=4.078 | | 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)=-5652.987 E(kin)=5232.829 temperature=351.878 | | Etotal =-10885.815 grad(E)=29.107 E(BOND)=1790.491 E(ANGL)=1508.457 | | E(DIHE)=2311.254 E(IMPR)=363.898 E(VDW )=498.123 E(ELEC)=-17404.279 | | E(HARM)=0.000 E(CDIH)=14.769 E(NCS )=0.000 E(NOE )=31.470 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=145.861 E(kin)=49.673 temperature=3.340 | | Etotal =134.051 grad(E)=0.444 E(BOND)=36.409 E(ANGL)=39.486 | | E(DIHE)=10.579 E(IMPR)=35.222 E(VDW )=54.585 E(ELEC)=97.798 | | E(HARM)=0.000 E(CDIH)=2.837 E(NCS )=0.000 E(NOE )=4.390 | | E(COUP)=0.000 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 606486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 607819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5950.922 E(kin)=5228.189 temperature=351.566 | | Etotal =-11179.111 grad(E)=28.478 E(BOND)=1771.507 E(ANGL)=1446.930 | | E(DIHE)=2299.546 E(IMPR)=350.824 E(VDW )=538.934 E(ELEC)=-17623.953 | | E(HARM)=0.000 E(CDIH)=11.790 E(NCS )=0.000 E(NOE )=25.310 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5907.303 E(kin)=5226.110 temperature=351.426 | | Etotal =-11133.413 grad(E)=28.804 E(BOND)=1766.075 E(ANGL)=1484.991 | | E(DIHE)=2293.829 E(IMPR)=340.000 E(VDW )=554.027 E(ELEC)=-17614.180 | | E(HARM)=0.000 E(CDIH)=12.464 E(NCS )=0.000 E(NOE )=29.382 | | 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 50 steps ----------------------- | E(kin)+E(total)=56.251 E(kin)=39.149 temperature=2.633 | | Etotal =53.107 grad(E)=0.360 E(BOND)=25.495 E(ANGL)=35.351 | | E(DIHE)=9.869 E(IMPR)=13.842 E(VDW )=34.913 E(ELEC)=30.338 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=3.675 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5737.759 E(kin)=5230.589 temperature=351.727 | | Etotal =-10968.348 grad(E)=29.006 E(BOND)=1782.353 E(ANGL)=1500.635 | | E(DIHE)=2305.446 E(IMPR)=355.932 E(VDW )=516.758 E(ELEC)=-17474.246 | | E(HARM)=0.000 E(CDIH)=14.001 E(NCS )=0.000 E(NOE )=30.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=172.079 E(kin)=46.539 temperature=3.129 | | Etotal =162.921 grad(E)=0.442 E(BOND)=35.113 E(ANGL)=39.729 | | E(DIHE)=13.212 E(IMPR)=31.904 E(VDW )=55.562 E(ELEC)=128.350 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=4.280 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 608280 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 609169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610129 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610883 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6000.079 E(kin)=5239.425 temperature=352.322 | | Etotal =-11239.504 grad(E)=28.453 E(BOND)=1766.957 E(ANGL)=1409.304 | | E(DIHE)=2308.154 E(IMPR)=329.572 E(VDW )=666.215 E(ELEC)=-17773.853 | | E(HARM)=0.000 E(CDIH)=20.339 E(NCS )=0.000 E(NOE )=33.809 | | E(COUP)=0.000 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)=-5953.834 E(kin)=5211.366 temperature=350.435 | | Etotal =-11165.200 grad(E)=28.739 E(BOND)=1766.316 E(ANGL)=1465.854 | | E(DIHE)=2304.981 E(IMPR)=337.701 E(VDW )=627.163 E(ELEC)=-17707.166 | | E(HARM)=0.000 E(CDIH)=12.061 E(NCS )=0.000 E(NOE )=27.890 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.663 E(kin)=37.685 temperature=2.534 | | Etotal =50.770 grad(E)=0.244 E(BOND)=28.344 E(ANGL)=25.554 | | E(DIHE)=10.547 E(IMPR)=13.391 E(VDW )=40.992 E(ELEC)=64.189 | | E(HARM)=0.000 E(CDIH)=3.559 E(NCS )=0.000 E(NOE )=3.464 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5791.778 E(kin)=5225.783 temperature=351.404 | | Etotal =-11017.561 grad(E)=28.939 E(BOND)=1778.343 E(ANGL)=1491.940 | | E(DIHE)=2305.330 E(IMPR)=351.374 E(VDW )=544.359 E(ELEC)=-17532.476 | | E(HARM)=0.000 E(CDIH)=13.516 E(NCS )=0.000 E(NOE )=30.053 | | 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 200 steps ----------------------- | E(kin)+E(total)=176.718 E(kin)=45.263 temperature=3.044 | | Etotal =166.786 grad(E)=0.418 E(BOND)=34.260 E(ANGL)=39.672 | | E(DIHE)=12.600 E(IMPR)=29.505 E(VDW )=70.859 E(ELEC)=153.485 | | E(HARM)=0.000 E(CDIH)=3.261 E(NCS )=0.000 E(NOE )=4.277 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.02366 -0.02322 -0.00125 ang. mom. [amu A/ps] : -4368.79369-101269.91771 -2582.44813 kin. ener. [Kcal/mol] : 0.32806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-6184.920 E(kin)=4907.295 temperature=329.988 | | Etotal =-11092.215 grad(E)=28.552 E(BOND)=1739.227 E(ANGL)=1452.493 | | E(DIHE)=2308.154 E(IMPR)=461.401 E(VDW )=666.215 E(ELEC)=-17773.853 | | E(HARM)=0.000 E(CDIH)=20.339 E(NCS )=0.000 E(NOE )=33.809 | | E(COUP)=0.000 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 611115 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610995 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610840 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 610971 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6704.525 E(kin)=4862.742 temperature=326.992 | | Etotal =-11567.267 grad(E)=27.967 E(BOND)=1721.517 E(ANGL)=1366.744 | | E(DIHE)=2313.680 E(IMPR)=340.563 E(VDW )=561.490 E(ELEC)=-17911.661 | | E(HARM)=0.000 E(CDIH)=16.618 E(NCS )=0.000 E(NOE )=23.783 | | E(COUP)=0.000 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)=-6511.962 E(kin)=4896.314 temperature=329.249 | | Etotal =-11408.276 grad(E)=28.342 E(BOND)=1725.666 E(ANGL)=1406.120 | | E(DIHE)=2304.990 E(IMPR)=345.498 E(VDW )=616.881 E(ELEC)=-17848.757 | | E(HARM)=0.000 E(CDIH)=13.187 E(NCS )=0.000 E(NOE )=28.140 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=157.034 E(kin)=44.384 temperature=2.985 | | Etotal =131.352 grad(E)=0.297 E(BOND)=29.680 E(ANGL)=23.811 | | E(DIHE)=5.095 E(IMPR)=28.308 E(VDW )=23.955 E(ELEC)=54.498 | | E(HARM)=0.000 E(CDIH)=3.310 E(NCS )=0.000 E(NOE )=3.010 | | E(COUP)=0.000 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 611134 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 611905 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6750.690 E(kin)=4862.863 temperature=327.000 | | Etotal =-11613.553 grad(E)=27.911 E(BOND)=1689.573 E(ANGL)=1397.407 | | E(DIHE)=2284.976 E(IMPR)=339.223 E(VDW )=621.727 E(ELEC)=-17986.262 | | E(HARM)=0.000 E(CDIH)=11.796 E(NCS )=0.000 E(NOE )=28.008 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6761.255 E(kin)=4838.903 temperature=325.389 | | Etotal =-11600.158 grad(E)=27.998 E(BOND)=1699.929 E(ANGL)=1388.594 | | E(DIHE)=2300.955 E(IMPR)=331.438 E(VDW )=624.539 E(ELEC)=-17987.699 | | E(HARM)=0.000 E(CDIH)=14.895 E(NCS )=0.000 E(NOE )=27.191 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=30.690 E(kin)=31.280 temperature=2.103 | | Etotal =36.772 grad(E)=0.126 E(BOND)=30.904 E(ANGL)=23.281 | | E(DIHE)=9.473 E(IMPR)=12.289 E(VDW )=22.962 E(ELEC)=48.036 | | E(HARM)=0.000 E(CDIH)=3.018 E(NCS )=0.000 E(NOE )=3.087 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-6636.608 E(kin)=4867.609 temperature=327.319 | | Etotal =-11504.217 grad(E)=28.170 E(BOND)=1712.797 E(ANGL)=1397.357 | | E(DIHE)=2302.973 E(IMPR)=338.468 E(VDW )=620.710 E(ELEC)=-17918.228 | | E(HARM)=0.000 E(CDIH)=14.041 E(NCS )=0.000 E(NOE )=27.665 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=168.337 E(kin)=47.940 temperature=3.224 | | Etotal =136.042 grad(E)=0.286 E(BOND)=32.918 E(ANGL)=25.125 | | E(DIHE)=7.869 E(IMPR)=22.926 E(VDW )=23.774 E(ELEC)=86.400 | | E(HARM)=0.000 E(CDIH)=3.281 E(NCS )=0.000 E(NOE )=3.085 | | 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 612409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613169 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 613832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6829.545 E(kin)=4826.865 temperature=324.579 | | Etotal =-11656.410 grad(E)=28.020 E(BOND)=1718.244 E(ANGL)=1343.875 | | E(DIHE)=2318.866 E(IMPR)=333.819 E(VDW )=563.391 E(ELEC)=-17978.458 | | E(HARM)=0.000 E(CDIH)=11.891 E(NCS )=0.000 E(NOE )=31.962 | | E(COUP)=0.000 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)=-6795.768 E(kin)=4842.193 temperature=325.610 | | Etotal =-11637.961 grad(E)=27.982 E(BOND)=1695.468 E(ANGL)=1377.571 | | E(DIHE)=2308.092 E(IMPR)=324.227 E(VDW )=622.072 E(ELEC)=-18011.849 | | E(HARM)=0.000 E(CDIH)=15.229 E(NCS )=0.000 E(NOE )=31.229 | | E(COUP)=0.000 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)=22.907 E(kin)=25.393 temperature=1.708 | | Etotal =31.295 grad(E)=0.130 E(BOND)=26.497 E(ANGL)=24.966 | | E(DIHE)=9.561 E(IMPR)=9.858 E(VDW )=27.781 E(ELEC)=26.662 | | E(HARM)=0.000 E(CDIH)=3.088 E(NCS )=0.000 E(NOE )=2.661 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6689.662 E(kin)=4859.137 temperature=326.749 | | Etotal =-11548.798 grad(E)=28.107 E(BOND)=1707.021 E(ANGL)=1390.762 | | E(DIHE)=2304.679 E(IMPR)=333.721 E(VDW )=621.164 E(ELEC)=-17949.435 | | E(HARM)=0.000 E(CDIH)=14.437 E(NCS )=0.000 E(NOE )=28.853 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.149 E(kin)=43.482 temperature=2.924 | | Etotal =128.995 grad(E)=0.261 E(BOND)=31.987 E(ANGL)=26.751 | | E(DIHE)=8.808 E(IMPR)=20.685 E(VDW )=25.189 E(ELEC)=84.624 | | E(HARM)=0.000 E(CDIH)=3.266 E(NCS )=0.000 E(NOE )=3.395 | | E(COUP)=0.000 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 614417 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 615222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 616144 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617256 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6830.884 E(kin)=4812.518 temperature=323.615 | | Etotal =-11643.402 grad(E)=28.019 E(BOND)=1738.892 E(ANGL)=1383.959 | | E(DIHE)=2317.569 E(IMPR)=305.213 E(VDW )=546.980 E(ELEC)=-17976.066 | | E(HARM)=0.000 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=28.506 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6834.311 E(kin)=4832.958 temperature=324.989 | | Etotal =-11667.268 grad(E)=27.974 E(BOND)=1700.835 E(ANGL)=1364.561 | | E(DIHE)=2313.672 E(IMPR)=326.022 E(VDW )=589.110 E(ELEC)=-18010.752 | | E(HARM)=0.000 E(CDIH)=16.555 E(NCS )=0.000 E(NOE )=32.729 | | E(COUP)=0.000 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)=24.347 E(kin)=30.261 temperature=2.035 | | Etotal =35.835 grad(E)=0.094 E(BOND)=28.568 E(ANGL)=21.827 | | E(DIHE)=7.717 E(IMPR)=12.543 E(VDW )=20.120 E(ELEC)=37.825 | | E(HARM)=0.000 E(CDIH)=3.289 E(NCS )=0.000 E(NOE )=2.280 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6725.824 E(kin)=4852.592 temperature=326.309 | | Etotal =-11578.416 grad(E)=28.074 E(BOND)=1705.475 E(ANGL)=1384.211 | | E(DIHE)=2306.927 E(IMPR)=331.796 E(VDW )=613.150 E(ELEC)=-17964.764 | | E(HARM)=0.000 E(CDIH)=14.966 E(NCS )=0.000 E(NOE )=29.822 | | E(COUP)=0.000 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)=150.310 E(kin)=42.136 temperature=2.833 | | Etotal =124.227 grad(E)=0.238 E(BOND)=31.282 E(ANGL)=28.009 | | E(DIHE)=9.393 E(IMPR)=19.270 E(VDW )=27.744 E(ELEC)=80.210 | | E(HARM)=0.000 E(CDIH)=3.398 E(NCS )=0.000 E(NOE )=3.572 | | E(COUP)=0.000 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] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.00401 -0.00564 0.03035 ang. mom. [amu A/ps] : -36790.61595-134022.26359 119697.58146 kin. ener. [Kcal/mol] : 0.28885 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-7109.085 E(kin)=4397.419 temperature=295.701 | | Etotal =-11506.503 grad(E)=28.206 E(BOND)=1711.521 E(ANGL)=1428.692 | | E(DIHE)=2317.569 E(IMPR)=424.750 E(VDW )=546.980 E(ELEC)=-17976.066 | | E(HARM)=0.000 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=28.506 | | 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 617289 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617224 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7518.006 E(kin)=4489.666 temperature=301.905 | | Etotal =-12007.672 grad(E)=27.198 E(BOND)=1625.500 E(ANGL)=1308.573 | | E(DIHE)=2294.566 E(IMPR)=304.481 E(VDW )=660.676 E(ELEC)=-18239.538 | | E(HARM)=0.000 E(CDIH)=10.959 E(NCS )=0.000 E(NOE )=27.111 | | E(COUP)=0.000 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)=-7351.629 E(kin)=4512.854 temperature=303.464 | | Etotal =-11864.483 grad(E)=27.232 E(BOND)=1620.766 E(ANGL)=1325.486 | | E(DIHE)=2304.933 E(IMPR)=332.091 E(VDW )=581.039 E(ELEC)=-18080.741 | | E(HARM)=0.000 E(CDIH)=16.884 E(NCS )=0.000 E(NOE )=35.058 | | 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 50 steps ----------------------- | E(kin)+E(total)=131.669 E(kin)=38.210 temperature=2.569 | | Etotal =118.870 grad(E)=0.278 E(BOND)=30.562 E(ANGL)=34.521 | | E(DIHE)=8.013 E(IMPR)=24.679 E(VDW )=47.508 E(ELEC)=89.889 | | E(HARM)=0.000 E(CDIH)=3.697 E(NCS )=0.000 E(NOE )=4.342 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 617637 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 617854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 618433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7670.401 E(kin)=4429.271 temperature=297.843 | | Etotal =-12099.672 grad(E)=27.079 E(BOND)=1635.749 E(ANGL)=1277.065 | | E(DIHE)=2308.658 E(IMPR)=295.871 E(VDW )=720.159 E(ELEC)=-18386.000 | | E(HARM)=0.000 E(CDIH)=23.986 E(NCS )=0.000 E(NOE )=24.839 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7616.455 E(kin)=4478.843 temperature=301.177 | | Etotal =-12095.298 grad(E)=26.826 E(BOND)=1595.409 E(ANGL)=1279.257 | | E(DIHE)=2309.421 E(IMPR)=307.796 E(VDW )=705.645 E(ELEC)=-18333.214 | | E(HARM)=0.000 E(CDIH)=14.781 E(NCS )=0.000 E(NOE )=25.607 | | E(COUP)=0.000 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)=54.061 E(kin)=28.046 temperature=1.886 | | Etotal =53.589 grad(E)=0.210 E(BOND)=29.907 E(ANGL)=26.473 | | E(DIHE)=7.297 E(IMPR)=13.853 E(VDW )=20.460 E(ELEC)=41.500 | | E(HARM)=0.000 E(CDIH)=3.083 E(NCS )=0.000 E(NOE )=2.601 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7484.042 E(kin)=4495.849 temperature=302.320 | | Etotal =-11979.891 grad(E)=27.029 E(BOND)=1608.087 E(ANGL)=1302.372 | | E(DIHE)=2307.177 E(IMPR)=319.944 E(VDW )=643.342 E(ELEC)=-18206.977 | | E(HARM)=0.000 E(CDIH)=15.833 E(NCS )=0.000 E(NOE )=30.333 | | 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)=166.322 E(kin)=37.583 temperature=2.527 | | Etotal =147.715 grad(E)=0.319 E(BOND)=32.787 E(ANGL)=38.478 | | E(DIHE)=7.985 E(IMPR)=23.410 E(VDW )=72.246 E(ELEC)=144.349 | | E(HARM)=0.000 E(CDIH)=3.563 E(NCS )=0.000 E(NOE )=5.928 | | 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 618819 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 619217 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 620281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7752.057 E(kin)=4450.810 temperature=299.292 | | Etotal =-12202.867 grad(E)=26.921 E(BOND)=1623.342 E(ANGL)=1241.941 | | E(DIHE)=2334.456 E(IMPR)=281.568 E(VDW )=683.880 E(ELEC)=-18407.978 | | E(HARM)=0.000 E(CDIH)=14.434 E(NCS )=0.000 E(NOE )=25.488 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7726.757 E(kin)=4471.610 temperature=300.690 | | Etotal =-12198.367 grad(E)=26.677 E(BOND)=1590.245 E(ANGL)=1255.583 | | E(DIHE)=2315.070 E(IMPR)=298.454 E(VDW )=739.840 E(ELEC)=-18438.493 | | E(HARM)=0.000 E(CDIH)=13.957 E(NCS )=0.000 E(NOE )=26.977 | | E(COUP)=0.000 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)=27.791 E(kin)=26.378 temperature=1.774 | | Etotal =31.839 grad(E)=0.164 E(BOND)=34.291 E(ANGL)=21.422 | | E(DIHE)=10.976 E(IMPR)=11.941 E(VDW )=28.757 E(ELEC)=34.383 | | E(HARM)=0.000 E(CDIH)=2.836 E(NCS )=0.000 E(NOE )=3.307 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7564.947 E(kin)=4487.769 temperature=301.777 | | Etotal =-12052.716 grad(E)=26.912 E(BOND)=1602.140 E(ANGL)=1286.776 | | E(DIHE)=2309.808 E(IMPR)=312.780 E(VDW )=675.508 E(ELEC)=-18284.149 | | E(HARM)=0.000 E(CDIH)=15.208 E(NCS )=0.000 E(NOE )=29.214 | | 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 150 steps ----------------------- | E(kin)+E(total)=178.299 E(kin)=36.113 temperature=2.428 | | Etotal =159.661 grad(E)=0.323 E(BOND)=34.342 E(ANGL)=40.330 | | E(DIHE)=9.824 E(IMPR)=22.705 E(VDW )=76.319 E(ELEC)=161.853 | | E(HARM)=0.000 E(CDIH)=3.453 E(NCS )=0.000 E(NOE )=5.438 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 621220 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 622365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 623707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7801.514 E(kin)=4475.560 temperature=300.956 | | Etotal =-12277.074 grad(E)=26.391 E(BOND)=1626.740 E(ANGL)=1251.197 | | E(DIHE)=2289.198 E(IMPR)=306.056 E(VDW )=718.449 E(ELEC)=-18507.457 | | E(HARM)=0.000 E(CDIH)=15.480 E(NCS )=0.000 E(NOE )=23.263 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7794.335 E(kin)=4467.562 temperature=300.418 | | Etotal =-12261.897 grad(E)=26.589 E(BOND)=1584.762 E(ANGL)=1251.879 | | E(DIHE)=2311.047 E(IMPR)=299.512 E(VDW )=678.504 E(ELEC)=-18428.941 | | E(HARM)=0.000 E(CDIH)=15.372 E(NCS )=0.000 E(NOE )=25.967 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.344 E(kin)=29.062 temperature=1.954 | | Etotal =34.449 grad(E)=0.269 E(BOND)=24.698 E(ANGL)=25.715 | | E(DIHE)=13.177 E(IMPR)=15.178 E(VDW )=16.993 E(ELEC)=29.657 | | E(HARM)=0.000 E(CDIH)=2.607 E(NCS )=0.000 E(NOE )=2.476 | | E(COUP)=0.000 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)=-7622.294 E(kin)=4482.717 temperature=301.437 | | Etotal =-12105.011 grad(E)=26.831 E(BOND)=1597.795 E(ANGL)=1278.051 | | E(DIHE)=2310.118 E(IMPR)=309.463 E(VDW )=676.257 E(ELEC)=-18320.347 | | E(HARM)=0.000 E(CDIH)=15.249 E(NCS )=0.000 E(NOE )=28.402 | | E(COUP)=0.000 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)=184.003 E(kin)=35.578 temperature=2.392 | | Etotal =166.192 grad(E)=0.340 E(BOND)=33.070 E(ANGL)=40.168 | | E(DIHE)=10.774 E(IMPR)=21.846 E(VDW )=66.651 E(ELEC)=154.266 | | E(HARM)=0.000 E(CDIH)=3.263 E(NCS )=0.000 E(NOE )=5.069 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : 0.03947 0.03440 0.01171 ang. mom. [amu A/ps] : -48293.38914 -34831.96683 1136.55691 kin. ener. [Kcal/mol] : 0.85803 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-8029.799 E(kin)=4131.804 temperature=277.840 | | Etotal =-12161.604 grad(E)=26.685 E(BOND)=1603.290 E(ANGL)=1295.297 | | E(DIHE)=2289.198 E(IMPR)=400.876 E(VDW )=718.449 E(ELEC)=-18507.457 | | E(HARM)=0.000 E(CDIH)=15.480 E(NCS )=0.000 E(NOE )=23.263 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 624680 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624964 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 624953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8445.445 E(kin)=4098.023 temperature=275.569 | | Etotal =-12543.469 grad(E)=25.943 E(BOND)=1591.908 E(ANGL)=1210.493 | | E(DIHE)=2307.981 E(IMPR)=275.435 E(VDW )=659.752 E(ELEC)=-18633.334 | | E(HARM)=0.000 E(CDIH)=14.108 E(NCS )=0.000 E(NOE )=30.189 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8280.482 E(kin)=4140.062 temperature=278.396 | | Etotal =-12420.544 grad(E)=26.055 E(BOND)=1556.780 E(ANGL)=1211.433 | | E(DIHE)=2311.042 E(IMPR)=305.178 E(VDW )=673.215 E(ELEC)=-18520.851 | | E(HARM)=0.000 E(CDIH)=15.249 E(NCS )=0.000 E(NOE )=27.410 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.036 E(kin)=28.667 temperature=1.928 | | Etotal =97.676 grad(E)=0.213 E(BOND)=29.844 E(ANGL)=29.408 | | E(DIHE)=8.942 E(IMPR)=26.506 E(VDW )=25.294 E(ELEC)=48.413 | | E(HARM)=0.000 E(CDIH)=3.323 E(NCS )=0.000 E(NOE )=4.193 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625301 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8615.373 E(kin)=4067.462 temperature=273.514 | | Etotal =-12682.835 grad(E)=25.943 E(BOND)=1577.500 E(ANGL)=1156.979 | | E(DIHE)=2304.486 E(IMPR)=287.699 E(VDW )=750.219 E(ELEC)=-18798.573 | | E(HARM)=0.000 E(CDIH)=15.184 E(NCS )=0.000 E(NOE )=23.671 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-8551.765 E(kin)=4109.821 temperature=276.362 | | Etotal =-12661.586 grad(E)=25.664 E(BOND)=1529.857 E(ANGL)=1180.152 | | E(DIHE)=2310.644 E(IMPR)=274.527 E(VDW )=680.227 E(ELEC)=-18678.059 | | E(HARM)=0.000 E(CDIH)=14.819 E(NCS )=0.000 E(NOE )=26.247 | | E(COUP)=0.000 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)=49.256 E(kin)=21.426 temperature=1.441 | | Etotal =44.922 grad(E)=0.225 E(BOND)=26.947 E(ANGL)=19.477 | | E(DIHE)=4.466 E(IMPR)=9.477 E(VDW )=44.449 E(ELEC)=75.548 | | E(HARM)=0.000 E(CDIH)=2.074 E(NCS )=0.000 E(NOE )=4.296 | | E(COUP)=0.000 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)=-8416.124 E(kin)=4124.941 temperature=277.379 | | Etotal =-12541.065 grad(E)=25.859 E(BOND)=1543.318 E(ANGL)=1195.792 | | E(DIHE)=2310.843 E(IMPR)=289.852 E(VDW )=676.721 E(ELEC)=-18599.455 | | E(HARM)=0.000 E(CDIH)=15.034 E(NCS )=0.000 E(NOE )=26.829 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=161.952 E(kin)=29.480 temperature=1.982 | | Etotal =142.494 grad(E)=0.294 E(BOND)=31.458 E(ANGL)=29.440 | | E(DIHE)=7.071 E(IMPR)=25.121 E(VDW )=36.333 E(ELEC)=101.016 | | E(HARM)=0.000 E(CDIH)=2.778 E(NCS )=0.000 E(NOE )=4.284 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 626530 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628347 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629083 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8663.643 E(kin)=4138.031 temperature=278.259 | | Etotal =-12801.674 grad(E)=25.314 E(BOND)=1544.413 E(ANGL)=1104.083 | | E(DIHE)=2299.799 E(IMPR)=274.734 E(VDW )=826.044 E(ELEC)=-18891.929 | | E(HARM)=0.000 E(CDIH)=8.970 E(NCS )=0.000 E(NOE )=32.213 | | E(COUP)=0.000 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)=-8634.128 E(kin)=4096.398 temperature=275.460 | | Etotal =-12730.526 grad(E)=25.531 E(BOND)=1521.817 E(ANGL)=1158.448 | | E(DIHE)=2301.187 E(IMPR)=269.330 E(VDW )=794.116 E(ELEC)=-18822.313 | | E(HARM)=0.000 E(CDIH)=14.480 E(NCS )=0.000 E(NOE )=32.409 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.125 E(kin)=26.450 temperature=1.779 | | Etotal =30.891 grad(E)=0.214 E(BOND)=30.324 E(ANGL)=21.911 | | E(DIHE)=5.845 E(IMPR)=10.747 E(VDW )=34.216 E(ELEC)=52.890 | | E(HARM)=0.000 E(CDIH)=2.761 E(NCS )=0.000 E(NOE )=4.264 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8488.792 E(kin)=4115.427 temperature=276.739 | | Etotal =-12604.219 grad(E)=25.750 E(BOND)=1536.151 E(ANGL)=1183.344 | | E(DIHE)=2307.624 E(IMPR)=283.011 E(VDW )=715.853 E(ELEC)=-18673.741 | | E(HARM)=0.000 E(CDIH)=14.849 E(NCS )=0.000 E(NOE )=28.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=167.670 E(kin)=31.522 temperature=2.120 | | Etotal =147.754 grad(E)=0.311 E(BOND)=32.695 E(ANGL)=32.369 | | E(DIHE)=8.089 E(IMPR)=23.512 E(VDW )=65.825 E(ELEC)=137.011 | | E(HARM)=0.000 E(CDIH)=2.785 E(NCS )=0.000 E(NOE )=5.022 | | E(COUP)=0.000 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 630209 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631165 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632281 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8679.209 E(kin)=4099.802 temperature=275.688 | | Etotal =-12779.010 grad(E)=25.287 E(BOND)=1537.985 E(ANGL)=1127.523 | | E(DIHE)=2298.020 E(IMPR)=283.503 E(VDW )=824.963 E(ELEC)=-18887.655 | | E(HARM)=0.000 E(CDIH)=13.603 E(NCS )=0.000 E(NOE )=23.046 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8685.897 E(kin)=4090.237 temperature=275.045 | | Etotal =-12776.133 grad(E)=25.474 E(BOND)=1522.442 E(ANGL)=1167.248 | | E(DIHE)=2297.909 E(IMPR)=273.112 E(VDW )=804.209 E(ELEC)=-18884.492 | | E(HARM)=0.000 E(CDIH)=14.110 E(NCS )=0.000 E(NOE )=29.329 | | E(COUP)=0.000 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)=10.647 E(kin)=21.782 temperature=1.465 | | Etotal =22.868 grad(E)=0.190 E(BOND)=28.721 E(ANGL)=24.408 | | E(DIHE)=8.174 E(IMPR)=13.252 E(VDW )=15.255 E(ELEC)=22.489 | | E(HARM)=0.000 E(CDIH)=2.557 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8538.068 E(kin)=4109.129 temperature=276.316 | | Etotal =-12647.197 grad(E)=25.681 E(BOND)=1532.724 E(ANGL)=1179.320 | | E(DIHE)=2305.196 E(IMPR)=280.537 E(VDW )=737.942 E(ELEC)=-18726.429 | | E(HARM)=0.000 E(CDIH)=14.665 E(NCS )=0.000 E(NOE )=28.849 | | E(COUP)=0.000 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)=168.516 E(kin)=31.350 temperature=2.108 | | Etotal =148.478 grad(E)=0.309 E(BOND)=32.299 E(ANGL)=31.358 | | E(DIHE)=9.137 E(IMPR)=21.838 E(VDW )=69.077 E(ELEC)=150.112 | | E(HARM)=0.000 E(CDIH)=2.749 E(NCS )=0.000 E(NOE )=4.570 | | E(COUP)=0.000 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] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.04503 0.03524 0.00348 ang. mom. [amu A/ps] : -54950.95070-161004.62285 126591.35569 kin. ener. [Kcal/mol] : 0.97806 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-8947.098 E(kin)=3733.823 temperature=251.078 | | Etotal =-12680.921 grad(E)=25.672 E(BOND)=1513.727 E(ANGL)=1168.076 | | E(DIHE)=2298.020 E(IMPR)=365.298 E(VDW )=824.963 E(ELEC)=-18887.655 | | E(HARM)=0.000 E(CDIH)=13.603 E(NCS )=0.000 E(NOE )=23.046 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633042 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633320 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9436.369 E(kin)=3707.708 temperature=249.322 | | Etotal =-13144.077 grad(E)=24.606 E(BOND)=1490.591 E(ANGL)=1068.351 | | E(DIHE)=2309.672 E(IMPR)=287.951 E(VDW )=853.789 E(ELEC)=-19198.778 | | E(HARM)=0.000 E(CDIH)=10.163 E(NCS )=0.000 E(NOE )=34.183 | | E(COUP)=0.000 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)=-9261.929 E(kin)=3776.797 temperature=253.968 | | Etotal =-13038.726 grad(E)=25.007 E(BOND)=1457.070 E(ANGL)=1083.979 | | E(DIHE)=2308.371 E(IMPR)=276.598 E(VDW )=792.054 E(ELEC)=-19001.632 | | E(HARM)=0.000 E(CDIH)=15.379 E(NCS )=0.000 E(NOE )=29.455 | | E(COUP)=0.000 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)=156.459 E(kin)=43.205 temperature=2.905 | | Etotal =128.715 grad(E)=0.301 E(BOND)=42.519 E(ANGL)=34.390 | | E(DIHE)=6.125 E(IMPR)=21.509 E(VDW )=28.061 E(ELEC)=79.624 | | E(HARM)=0.000 E(CDIH)=5.438 E(NCS )=0.000 E(NOE )=3.765 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633243 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633313 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633653 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9527.385 E(kin)=3680.144 temperature=247.469 | | Etotal =-13207.529 grad(E)=24.865 E(BOND)=1489.907 E(ANGL)=1071.347 | | E(DIHE)=2319.892 E(IMPR)=260.074 E(VDW )=840.573 E(ELEC)=-19223.673 | | E(HARM)=0.000 E(CDIH)=8.403 E(NCS )=0.000 E(NOE )=25.947 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9513.635 E(kin)=3728.706 temperature=250.734 | | Etotal =-13242.341 grad(E)=24.613 E(BOND)=1438.673 E(ANGL)=1056.147 | | E(DIHE)=2312.308 E(IMPR)=257.081 E(VDW )=849.808 E(ELEC)=-19198.725 | | E(HARM)=0.000 E(CDIH)=13.582 E(NCS )=0.000 E(NOE )=28.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.490 E(kin)=30.288 temperature=2.037 | | Etotal =38.267 grad(E)=0.182 E(BOND)=38.353 E(ANGL)=15.392 | | E(DIHE)=3.601 E(IMPR)=11.008 E(VDW )=15.767 E(ELEC)=35.792 | | E(HARM)=0.000 E(CDIH)=3.673 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 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)=-9387.782 E(kin)=3752.752 temperature=252.351 | | Etotal =-13140.534 grad(E)=24.810 E(BOND)=1447.872 E(ANGL)=1070.063 | | E(DIHE)=2310.340 E(IMPR)=266.840 E(VDW )=820.931 E(ELEC)=-19100.178 | | E(HARM)=0.000 E(CDIH)=14.481 E(NCS )=0.000 E(NOE )=29.119 | | 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 100 steps ----------------------- | E(kin)+E(total)=169.878 E(kin)=44.387 temperature=2.985 | | Etotal =139.215 grad(E)=0.317 E(BOND)=41.521 E(ANGL)=30.057 | | E(DIHE)=5.396 E(IMPR)=19.676 E(VDW )=36.768 E(ELEC)=116.284 | | E(HARM)=0.000 E(CDIH)=4.726 E(NCS )=0.000 E(NOE )=3.671 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 633689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634043 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9560.131 E(kin)=3713.065 temperature=249.683 | | Etotal =-13273.196 grad(E)=24.606 E(BOND)=1437.043 E(ANGL)=1084.565 | | E(DIHE)=2311.600 E(IMPR)=253.642 E(VDW )=796.264 E(ELEC)=-19192.748 | | E(HARM)=0.000 E(CDIH)=10.884 E(NCS )=0.000 E(NOE )=25.555 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9542.920 E(kin)=3722.608 temperature=250.324 | | Etotal =-13265.528 grad(E)=24.530 E(BOND)=1428.341 E(ANGL)=1061.120 | | E(DIHE)=2313.584 E(IMPR)=257.572 E(VDW )=813.717 E(ELEC)=-19182.578 | | E(HARM)=0.000 E(CDIH)=13.632 E(NCS )=0.000 E(NOE )=29.084 | | 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)=16.020 E(kin)=26.853 temperature=1.806 | | Etotal =28.463 grad(E)=0.165 E(BOND)=34.883 E(ANGL)=17.540 | | E(DIHE)=3.961 E(IMPR)=8.568 E(VDW )=18.384 E(ELEC)=30.710 | | E(HARM)=0.000 E(CDIH)=2.998 E(NCS )=0.000 E(NOE )=3.438 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9439.495 E(kin)=3742.704 temperature=251.676 | | Etotal =-13182.198 grad(E)=24.716 E(BOND)=1441.362 E(ANGL)=1067.082 | | E(DIHE)=2311.421 E(IMPR)=263.751 E(VDW )=818.526 E(ELEC)=-19127.645 | | E(HARM)=0.000 E(CDIH)=14.198 E(NCS )=0.000 E(NOE )=29.108 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=157.076 E(kin)=41.902 temperature=2.818 | | Etotal =129.083 grad(E)=0.306 E(BOND)=40.493 E(ANGL)=26.881 | | E(DIHE)=5.194 E(IMPR)=17.368 E(VDW )=32.023 E(ELEC)=104.105 | | E(HARM)=0.000 E(CDIH)=4.248 E(NCS )=0.000 E(NOE )=3.595 | | E(COUP)=0.000 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 634907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635560 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636118 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9610.604 E(kin)=3724.879 temperature=250.477 | | Etotal =-13335.482 grad(E)=24.447 E(BOND)=1468.865 E(ANGL)=1079.855 | | E(DIHE)=2290.233 E(IMPR)=270.578 E(VDW )=944.865 E(ELEC)=-19425.101 | | E(HARM)=0.000 E(CDIH)=10.003 E(NCS )=0.000 E(NOE )=25.219 | | E(COUP)=0.000 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)=-9562.989 E(kin)=3724.244 temperature=250.434 | | Etotal =-13287.234 grad(E)=24.527 E(BOND)=1434.041 E(ANGL)=1064.032 | | E(DIHE)=2304.167 E(IMPR)=257.827 E(VDW )=852.014 E(ELEC)=-19239.439 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=27.353 | | 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)=22.233 E(kin)=18.929 temperature=1.273 | | Etotal =32.758 grad(E)=0.111 E(BOND)=35.829 E(ANGL)=21.881 | | E(DIHE)=7.387 E(IMPR)=9.486 E(VDW )=51.512 E(ELEC)=94.137 | | E(HARM)=0.000 E(CDIH)=3.517 E(NCS )=0.000 E(NOE )=2.258 | | E(COUP)=0.000 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)=-9470.368 E(kin)=3738.089 temperature=251.365 | | Etotal =-13208.457 grad(E)=24.669 E(BOND)=1439.531 E(ANGL)=1066.319 | | E(DIHE)=2309.607 E(IMPR)=262.270 E(VDW )=826.898 E(ELEC)=-19155.593 | | E(HARM)=0.000 E(CDIH)=13.841 E(NCS )=0.000 E(NOE )=28.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=146.587 E(kin)=38.344 temperature=2.578 | | Etotal =121.794 grad(E)=0.283 E(BOND)=39.506 E(ANGL)=25.757 | | E(DIHE)=6.614 E(IMPR)=15.978 E(VDW )=40.531 E(ELEC)=112.637 | | E(HARM)=0.000 E(CDIH)=4.124 E(NCS )=0.000 E(NOE )=3.398 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.02098 -0.02766 0.00963 ang. mom. [amu A/ps] : -88194.94260 146477.73909 -80224.71781 kin. ener. [Kcal/mol] : 0.38700 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-9884.408 E(kin)=3353.056 temperature=225.474 | | Etotal =-13237.464 grad(E)=25.089 E(BOND)=1446.182 E(ANGL)=1119.927 | | E(DIHE)=2290.233 E(IMPR)=351.207 E(VDW )=944.865 E(ELEC)=-19425.101 | | E(HARM)=0.000 E(CDIH)=10.003 E(NCS )=0.000 E(NOE )=25.219 | | E(COUP)=0.000 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 636961 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10324.982 E(kin)=3396.058 temperature=228.366 | | Etotal =-13721.040 grad(E)=23.973 E(BOND)=1419.837 E(ANGL)=988.019 | | E(DIHE)=2310.130 E(IMPR)=255.634 E(VDW )=971.546 E(ELEC)=-19702.962 | | E(HARM)=0.000 E(CDIH)=11.606 E(NCS )=0.000 E(NOE )=25.150 | | E(COUP)=0.000 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)=-10160.848 E(kin)=3401.054 temperature=228.702 | | Etotal =-13561.902 grad(E)=24.445 E(BOND)=1369.132 E(ANGL)=1013.493 | | E(DIHE)=2312.950 E(IMPR)=271.336 E(VDW )=914.956 E(ELEC)=-19482.078 | | E(HARM)=0.000 E(CDIH)=12.857 E(NCS )=0.000 E(NOE )=25.451 | | 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 50 steps ----------------------- | E(kin)+E(total)=136.289 E(kin)=40.666 temperature=2.735 | | Etotal =116.156 grad(E)=0.381 E(BOND)=44.646 E(ANGL)=31.076 | | E(DIHE)=7.528 E(IMPR)=15.179 E(VDW )=27.364 E(ELEC)=86.763 | | E(HARM)=0.000 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=2.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 637779 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638455 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10462.381 E(kin)=3324.203 temperature=223.534 | | Etotal =-13786.584 grad(E)=23.781 E(BOND)=1403.799 E(ANGL)=978.737 | | E(DIHE)=2324.872 E(IMPR)=248.586 E(VDW )=991.406 E(ELEC)=-19772.065 | | E(HARM)=0.000 E(CDIH)=12.267 E(NCS )=0.000 E(NOE )=25.815 | | E(COUP)=0.000 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)=-10401.228 E(kin)=3360.665 temperature=225.986 | | Etotal =-13761.893 grad(E)=23.999 E(BOND)=1349.140 E(ANGL)=989.580 | | E(DIHE)=2321.950 E(IMPR)=256.224 E(VDW )=974.851 E(ELEC)=-19690.110 | | E(HARM)=0.000 E(CDIH)=12.022 E(NCS )=0.000 E(NOE )=24.449 | | E(COUP)=0.000 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)=38.394 E(kin)=29.886 temperature=2.010 | | Etotal =44.648 grad(E)=0.277 E(BOND)=43.768 E(ANGL)=20.603 | | E(DIHE)=5.032 E(IMPR)=10.558 E(VDW )=13.472 E(ELEC)=42.684 | | E(HARM)=0.000 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=2.606 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10281.038 E(kin)=3380.859 temperature=227.344 | | Etotal =-13661.898 grad(E)=24.222 E(BOND)=1359.136 E(ANGL)=1001.537 | | E(DIHE)=2317.450 E(IMPR)=263.780 E(VDW )=944.903 E(ELEC)=-19586.094 | | E(HARM)=0.000 E(CDIH)=12.440 E(NCS )=0.000 E(NOE )=24.950 | | E(COUP)=0.000 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)=156.429 E(kin)=41.003 temperature=2.757 | | Etotal =133.199 grad(E)=0.401 E(BOND)=45.325 E(ANGL)=28.949 | | E(DIHE)=7.826 E(IMPR)=15.100 E(VDW )=36.905 E(ELEC)=124.476 | | E(HARM)=0.000 E(CDIH)=2.154 E(NCS )=0.000 E(NOE )=2.629 | | E(COUP)=0.000 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 639122 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639553 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640370 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10517.904 E(kin)=3371.291 temperature=226.700 | | Etotal =-13889.195 grad(E)=23.656 E(BOND)=1368.913 E(ANGL)=958.083 | | E(DIHE)=2299.534 E(IMPR)=246.850 E(VDW )=974.936 E(ELEC)=-19791.445 | | E(HARM)=0.000 E(CDIH)=21.044 E(NCS )=0.000 E(NOE )=32.890 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10471.740 E(kin)=3354.180 temperature=225.550 | | Etotal =-13825.920 grad(E)=23.902 E(BOND)=1342.215 E(ANGL)=986.194 | | E(DIHE)=2308.090 E(IMPR)=252.664 E(VDW )=1018.219 E(ELEC)=-19775.628 | | E(HARM)=0.000 E(CDIH)=12.829 E(NCS )=0.000 E(NOE )=29.497 | | E(COUP)=0.000 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)=27.945 E(kin)=21.186 temperature=1.425 | | Etotal =37.906 grad(E)=0.241 E(BOND)=41.308 E(ANGL)=20.755 | | E(DIHE)=9.309 E(IMPR)=13.541 E(VDW )=26.968 E(ELEC)=37.835 | | E(HARM)=0.000 E(CDIH)=3.424 E(NCS )=0.000 E(NOE )=4.568 | | E(COUP)=0.000 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)=-10344.605 E(kin)=3371.966 temperature=226.746 | | Etotal =-13716.572 grad(E)=24.115 E(BOND)=1353.496 E(ANGL)=996.423 | | E(DIHE)=2314.330 E(IMPR)=260.075 E(VDW )=969.342 E(ELEC)=-19649.272 | | E(HARM)=0.000 E(CDIH)=12.569 E(NCS )=0.000 E(NOE )=26.466 | | 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 150 steps ----------------------- | E(kin)+E(total)=157.020 E(kin)=37.797 temperature=2.542 | | Etotal =135.224 grad(E)=0.386 E(BOND)=44.744 E(ANGL)=27.470 | | E(DIHE)=9.444 E(IMPR)=15.511 E(VDW )=48.424 E(ELEC)=137.075 | | E(HARM)=0.000 E(CDIH)=2.652 E(NCS )=0.000 E(NOE )=4.019 | | E(COUP)=0.000 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 641227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642818 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10538.674 E(kin)=3354.326 temperature=225.559 | | Etotal =-13893.000 grad(E)=23.866 E(BOND)=1392.575 E(ANGL)=968.490 | | E(DIHE)=2308.104 E(IMPR)=237.963 E(VDW )=985.813 E(ELEC)=-19821.044 | | E(HARM)=0.000 E(CDIH)=9.762 E(NCS )=0.000 E(NOE )=25.338 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10531.715 E(kin)=3348.865 temperature=225.192 | | Etotal =-13880.580 grad(E)=23.781 E(BOND)=1340.769 E(ANGL)=960.899 | | E(DIHE)=2300.493 E(IMPR)=244.696 E(VDW )=953.843 E(ELEC)=-19725.584 | | E(HARM)=0.000 E(CDIH)=16.699 E(NCS )=0.000 E(NOE )=27.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.116 E(kin)=15.870 temperature=1.067 | | Etotal =18.162 grad(E)=0.231 E(BOND)=37.473 E(ANGL)=18.633 | | E(DIHE)=3.628 E(IMPR)=8.419 E(VDW )=20.542 E(ELEC)=40.512 | | E(HARM)=0.000 E(CDIH)=4.052 E(NCS )=0.000 E(NOE )=1.344 | | E(COUP)=0.000 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)=-10391.383 E(kin)=3366.191 temperature=226.357 | | Etotal =-13757.574 grad(E)=24.032 E(BOND)=1350.314 E(ANGL)=987.542 | | E(DIHE)=2310.871 E(IMPR)=256.230 E(VDW )=965.467 E(ELEC)=-19668.350 | | E(HARM)=0.000 E(CDIH)=13.602 E(NCS )=0.000 E(NOE )=26.750 | | E(COUP)=0.000 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)=158.330 E(kin)=35.135 temperature=2.363 | | Etotal =137.259 grad(E)=0.382 E(BOND)=43.393 E(ANGL)=29.822 | | E(DIHE)=10.300 E(IMPR)=15.573 E(VDW )=43.695 E(ELEC)=124.878 | | E(HARM)=0.000 E(CDIH)=3.546 E(NCS )=0.000 E(NOE )=3.579 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : 0.00482 0.02528 0.00991 ang. mom. [amu A/ps] : 8723.54908 -86632.31017-126775.82959 kin. ener. [Kcal/mol] : 0.22670 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-10940.975 E(kin)=2920.323 temperature=196.375 | | Etotal =-13861.298 grad(E)=24.039 E(BOND)=1372.468 E(ANGL)=1004.698 | | E(DIHE)=2308.104 E(IMPR)=253.564 E(VDW )=985.813 E(ELEC)=-19821.044 | | E(HARM)=0.000 E(CDIH)=9.762 E(NCS )=0.000 E(NOE )=25.338 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642942 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643066 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11292.406 E(kin)=3002.176 temperature=201.879 | | Etotal =-14294.582 grad(E)=22.323 E(BOND)=1315.766 E(ANGL)=909.239 | | E(DIHE)=2288.391 E(IMPR)=216.318 E(VDW )=964.237 E(ELEC)=-20037.163 | | E(HARM)=0.000 E(CDIH)=16.679 E(NCS )=0.000 E(NOE )=31.951 | | E(COUP)=0.000 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)=-11119.957 E(kin)=3018.076 temperature=202.948 | | Etotal =-14138.033 grad(E)=22.861 E(BOND)=1284.621 E(ANGL)=913.520 | | E(DIHE)=2299.628 E(IMPR)=233.641 E(VDW )=952.675 E(ELEC)=-19860.914 | | E(HARM)=0.000 E(CDIH)=14.698 E(NCS )=0.000 E(NOE )=24.097 | | 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)=114.580 E(kin)=28.679 temperature=1.929 | | Etotal =115.776 grad(E)=0.427 E(BOND)=46.805 E(ANGL)=24.103 | | E(DIHE)=4.939 E(IMPR)=8.955 E(VDW )=13.581 E(ELEC)=94.067 | | E(HARM)=0.000 E(CDIH)=2.686 E(NCS )=0.000 E(NOE )=3.291 | | E(COUP)=0.000 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 643215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643965 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11380.172 E(kin)=2953.012 temperature=198.573 | | Etotal =-14333.185 grad(E)=22.367 E(BOND)=1307.888 E(ANGL)=871.331 | | E(DIHE)=2316.177 E(IMPR)=231.239 E(VDW )=1060.950 E(ELEC)=-20161.502 | | E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=30.549 | | 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)=-11359.711 E(kin)=2983.756 temperature=200.641 | | Etotal =-14343.467 grad(E)=22.390 E(BOND)=1261.868 E(ANGL)=887.720 | | E(DIHE)=2306.953 E(IMPR)=223.024 E(VDW )=1004.237 E(ELEC)=-20065.891 | | E(HARM)=0.000 E(CDIH)=12.272 E(NCS )=0.000 E(NOE )=26.349 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.627 E(kin)=25.172 temperature=1.693 | | Etotal =32.526 grad(E)=0.333 E(BOND)=46.666 E(ANGL)=21.367 | | E(DIHE)=6.072 E(IMPR)=9.407 E(VDW )=29.061 E(ELEC)=48.979 | | E(HARM)=0.000 E(CDIH)=4.081 E(NCS )=0.000 E(NOE )=2.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11239.834 E(kin)=3000.916 temperature=201.795 | | Etotal =-14240.750 grad(E)=22.626 E(BOND)=1273.245 E(ANGL)=900.620 | | E(DIHE)=2303.291 E(IMPR)=228.333 E(VDW )=978.456 E(ELEC)=-19963.402 | | E(HARM)=0.000 E(CDIH)=13.485 E(NCS )=0.000 E(NOE )=25.223 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=146.197 E(kin)=31.977 temperature=2.150 | | Etotal =133.348 grad(E)=0.450 E(BOND)=48.100 E(ANGL)=26.176 | | E(DIHE)=6.637 E(IMPR)=10.607 E(VDW )=34.339 E(ELEC)=126.995 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=3.159 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644433 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644928 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645708 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11432.749 E(kin)=2982.014 temperature=200.524 | | Etotal =-14414.763 grad(E)=21.918 E(BOND)=1294.500 E(ANGL)=868.159 | | E(DIHE)=2303.342 E(IMPR)=227.891 E(VDW )=995.157 E(ELEC)=-20139.210 | | E(HARM)=0.000 E(CDIH)=10.680 E(NCS )=0.000 E(NOE )=24.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11406.341 E(kin)=2980.932 temperature=200.451 | | Etotal =-14387.273 grad(E)=22.258 E(BOND)=1254.263 E(ANGL)=876.541 | | E(DIHE)=2315.409 E(IMPR)=221.776 E(VDW )=1042.131 E(ELEC)=-20133.177 | | E(HARM)=0.000 E(CDIH)=10.694 E(NCS )=0.000 E(NOE )=25.089 | | E(COUP)=0.000 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)=15.955 E(kin)=14.762 temperature=0.993 | | Etotal =20.250 grad(E)=0.196 E(BOND)=43.665 E(ANGL)=12.440 | | E(DIHE)=6.149 E(IMPR)=6.409 E(VDW )=17.360 E(ELEC)=37.714 | | E(HARM)=0.000 E(CDIH)=1.546 E(NCS )=0.000 E(NOE )=3.559 | | E(COUP)=0.000 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)=-11295.336 E(kin)=2994.255 temperature=201.347 | | Etotal =-14289.591 grad(E)=22.503 E(BOND)=1266.917 E(ANGL)=892.594 | | E(DIHE)=2307.330 E(IMPR)=226.147 E(VDW )=999.681 E(ELEC)=-20019.994 | | E(HARM)=0.000 E(CDIH)=12.555 E(NCS )=0.000 E(NOE )=25.179 | | 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 150 steps ----------------------- | E(kin)+E(total)=143.161 E(kin)=29.036 temperature=1.952 | | Etotal =129.468 grad(E)=0.421 E(BOND)=47.519 E(ANGL)=25.243 | | E(DIHE)=8.637 E(IMPR)=9.912 E(VDW )=42.280 E(ELEC)=132.782 | | E(HARM)=0.000 E(CDIH)=3.386 E(NCS )=0.000 E(NOE )=3.299 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11489.124 E(kin)=2934.485 temperature=197.327 | | Etotal =-14423.610 grad(E)=22.229 E(BOND)=1349.088 E(ANGL)=887.343 | | E(DIHE)=2303.578 E(IMPR)=226.726 E(VDW )=1064.220 E(ELEC)=-20289.279 | | E(HARM)=0.000 E(CDIH)=11.801 E(NCS )=0.000 E(NOE )=22.914 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11434.547 E(kin)=2980.620 temperature=200.430 | | Etotal =-14415.167 grad(E)=22.196 E(BOND)=1256.226 E(ANGL)=879.132 | | E(DIHE)=2296.897 E(IMPR)=227.398 E(VDW )=1056.417 E(ELEC)=-20167.836 | | E(HARM)=0.000 E(CDIH)=12.449 E(NCS )=0.000 E(NOE )=24.151 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.375 E(kin)=21.760 temperature=1.463 | | Etotal =35.305 grad(E)=0.113 E(BOND)=41.522 E(ANGL)=14.275 | | E(DIHE)=5.571 E(IMPR)=6.269 E(VDW )=41.127 E(ELEC)=70.942 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=1.401 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-11330.139 E(kin)=2990.846 temperature=201.117 | | Etotal =-14320.985 grad(E)=22.426 E(BOND)=1264.245 E(ANGL)=889.228 | | E(DIHE)=2304.722 E(IMPR)=226.460 E(VDW )=1013.865 E(ELEC)=-20056.954 | | E(HARM)=0.000 E(CDIH)=12.528 E(NCS )=0.000 E(NOE )=24.922 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=138.441 E(kin)=28.027 temperature=1.885 | | Etotal =125.857 grad(E)=0.393 E(BOND)=46.325 E(ANGL)=23.724 | | E(DIHE)=9.172 E(IMPR)=9.155 E(VDW )=48.653 E(ELEC)=136.308 | | E(HARM)=0.000 E(CDIH)=3.354 E(NCS )=0.000 E(NOE )=2.975 | | 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] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.01377 0.02282 -0.00051 ang. mom. [amu A/ps] : 56387.93445-179684.14609 -50686.02389 kin. ener. [Kcal/mol] : 0.21186 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-11801.041 E(kin)=2601.987 temperature=174.969 | | Etotal =-14403.029 grad(E)=22.297 E(BOND)=1328.709 E(ANGL)=922.010 | | E(DIHE)=2303.578 E(IMPR)=233.018 E(VDW )=1064.220 E(ELEC)=-20289.279 | | E(HARM)=0.000 E(CDIH)=11.801 E(NCS )=0.000 E(NOE )=22.914 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647838 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647566 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12197.619 E(kin)=2620.301 temperature=176.200 | | Etotal =-14817.920 grad(E)=21.142 E(BOND)=1246.437 E(ANGL)=809.893 | | E(DIHE)=2301.629 E(IMPR)=216.110 E(VDW )=1062.523 E(ELEC)=-20489.894 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=26.890 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12031.501 E(kin)=2651.003 temperature=178.265 | | Etotal =-14682.504 grad(E)=21.543 E(BOND)=1210.991 E(ANGL)=859.630 | | E(DIHE)=2297.869 E(IMPR)=215.307 E(VDW )=1032.816 E(ELEC)=-20335.430 | | E(HARM)=0.000 E(CDIH)=11.037 E(NCS )=0.000 E(NOE )=25.276 | | E(COUP)=0.000 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)=127.223 E(kin)=22.018 temperature=1.481 | | Etotal =113.903 grad(E)=0.285 E(BOND)=47.317 E(ANGL)=29.622 | | E(DIHE)=3.890 E(IMPR)=8.098 E(VDW )=19.249 E(ELEC)=91.726 | | E(HARM)=0.000 E(CDIH)=2.152 E(NCS )=0.000 E(NOE )=3.611 | | E(COUP)=0.000 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 647818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648215 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12314.364 E(kin)=2569.568 temperature=172.789 | | Etotal =-14883.933 grad(E)=21.296 E(BOND)=1264.497 E(ANGL)=771.675 | | E(DIHE)=2311.464 E(IMPR)=209.857 E(VDW )=1150.827 E(ELEC)=-20627.978 | | E(HARM)=0.000 E(CDIH)=8.295 E(NCS )=0.000 E(NOE )=27.431 | | E(COUP)=0.000 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)=-12254.113 E(kin)=2615.953 temperature=175.908 | | Etotal =-14870.066 grad(E)=21.095 E(BOND)=1192.302 E(ANGL)=810.359 | | E(DIHE)=2305.397 E(IMPR)=207.051 E(VDW )=1121.835 E(ELEC)=-20542.193 | | E(HARM)=0.000 E(CDIH)=10.175 E(NCS )=0.000 E(NOE )=25.006 | | 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 50 steps ----------------------- | E(kin)+E(total)=41.377 E(kin)=16.752 temperature=1.126 | | Etotal =44.005 grad(E)=0.172 E(BOND)=44.563 E(ANGL)=16.073 | | E(DIHE)=6.779 E(IMPR)=7.666 E(VDW )=16.734 E(ELEC)=58.990 | | E(HARM)=0.000 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=3.107 | | E(COUP)=0.000 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)=-12142.807 E(kin)=2633.478 temperature=177.086 | | Etotal =-14776.285 grad(E)=21.319 E(BOND)=1201.647 E(ANGL)=834.995 | | E(DIHE)=2301.633 E(IMPR)=211.179 E(VDW )=1077.326 E(ELEC)=-20438.811 | | E(HARM)=0.000 E(CDIH)=10.606 E(NCS )=0.000 E(NOE )=25.141 | | 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 100 steps ----------------------- | E(kin)+E(total)=146.075 E(kin)=26.265 temperature=1.766 | | Etotal =127.476 grad(E)=0.325 E(BOND)=46.901 E(ANGL)=34.276 | | E(DIHE)=6.687 E(IMPR)=8.900 E(VDW )=48.025 E(ELEC)=128.975 | | E(HARM)=0.000 E(CDIH)=2.024 E(NCS )=0.000 E(NOE )=3.371 | | E(COUP)=0.000 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 648877 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649343 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12305.096 E(kin)=2587.379 temperature=173.987 | | Etotal =-14892.475 grad(E)=20.844 E(BOND)=1246.026 E(ANGL)=830.038 | | E(DIHE)=2291.791 E(IMPR)=195.895 E(VDW )=1063.619 E(ELEC)=-20558.778 | | E(HARM)=0.000 E(CDIH)=12.229 E(NCS )=0.000 E(NOE )=26.705 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-12302.567 E(kin)=2601.379 temperature=174.928 | | Etotal =-14903.946 grad(E)=20.964 E(BOND)=1186.042 E(ANGL)=821.422 | | E(DIHE)=2300.939 E(IMPR)=206.052 E(VDW )=1115.236 E(ELEC)=-20568.906 | | E(HARM)=0.000 E(CDIH)=10.082 E(NCS )=0.000 E(NOE )=25.188 | | E(COUP)=0.000 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)=8.250 E(kin)=16.186 temperature=1.088 | | Etotal =16.676 grad(E)=0.130 E(BOND)=45.362 E(ANGL)=15.144 | | E(DIHE)=5.495 E(IMPR)=10.024 E(VDW )=32.921 E(ELEC)=49.467 | | E(HARM)=0.000 E(CDIH)=1.976 E(NCS )=0.000 E(NOE )=1.081 | | E(COUP)=0.000 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)=-12196.060 E(kin)=2622.778 temperature=176.367 | | Etotal =-14818.838 grad(E)=21.201 E(BOND)=1196.445 E(ANGL)=830.470 | | E(DIHE)=2301.402 E(IMPR)=209.470 E(VDW )=1089.962 E(ELEC)=-20482.176 | | E(HARM)=0.000 E(CDIH)=10.431 E(NCS )=0.000 E(NOE )=25.157 | | E(COUP)=0.000 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)=141.138 E(kin)=27.860 temperature=1.873 | | Etotal =120.614 grad(E)=0.323 E(BOND)=46.973 E(ANGL)=30.010 | | E(DIHE)=6.323 E(IMPR)=9.599 E(VDW )=47.098 E(ELEC)=125.165 | | E(HARM)=0.000 E(CDIH)=2.023 E(NCS )=0.000 E(NOE )=2.823 | | E(COUP)=0.000 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 650025 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650605 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12257.575 E(kin)=2585.560 temperature=173.864 | | Etotal =-14843.135 grad(E)=21.321 E(BOND)=1262.287 E(ANGL)=835.608 | | E(DIHE)=2307.873 E(IMPR)=204.171 E(VDW )=1179.402 E(ELEC)=-20666.896 | | E(HARM)=0.000 E(CDIH)=10.418 E(NCS )=0.000 E(NOE )=24.002 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12278.159 E(kin)=2596.947 temperature=174.630 | | Etotal =-14875.107 grad(E)=21.024 E(BOND)=1187.517 E(ANGL)=821.722 | | E(DIHE)=2303.741 E(IMPR)=208.634 E(VDW )=1097.771 E(ELEC)=-20529.869 | | E(HARM)=0.000 E(CDIH)=10.170 E(NCS )=0.000 E(NOE )=25.207 | | E(COUP)=0.000 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)=12.323 E(kin)=13.866 temperature=0.932 | | Etotal =17.448 grad(E)=0.139 E(BOND)=50.364 E(ANGL)=15.285 | | E(DIHE)=6.849 E(IMPR)=7.067 E(VDW )=36.222 E(ELEC)=58.312 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=1.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-12216.585 E(kin)=2616.321 temperature=175.933 | | Etotal =-14832.906 grad(E)=21.157 E(BOND)=1194.213 E(ANGL)=828.283 | | E(DIHE)=2301.987 E(IMPR)=209.261 E(VDW )=1091.915 E(ELEC)=-20494.100 | | E(HARM)=0.000 E(CDIH)=10.366 E(NCS )=0.000 E(NOE )=25.169 | | E(COUP)=0.000 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)=127.443 E(kin)=27.483 temperature=1.848 | | Etotal =107.613 grad(E)=0.298 E(BOND)=47.999 E(ANGL)=27.353 | | E(DIHE)=6.537 E(IMPR)=9.040 E(VDW )=44.756 E(ELEC)=114.133 | | E(HARM)=0.000 E(CDIH)=2.094 E(NCS )=0.000 E(NOE )=2.556 | | 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] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : 0.02907 -0.00687 0.01000 ang. mom. [amu A/ps] : 14393.97832 28439.58353 -57901.40792 kin. ener. [Kcal/mol] : 0.29583 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-12552.689 E(kin)=2260.145 temperature=151.982 | | Etotal =-14812.834 grad(E)=21.479 E(BOND)=1253.059 E(ANGL)=867.322 | | E(DIHE)=2307.873 E(IMPR)=211.986 E(VDW )=1179.402 E(ELEC)=-20666.896 | | E(HARM)=0.000 E(CDIH)=10.418 E(NCS )=0.000 E(NOE )=24.002 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651478 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651944 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13069.108 E(kin)=2238.465 temperature=150.524 | | Etotal =-15307.573 grad(E)=19.916 E(BOND)=1148.743 E(ANGL)=745.570 | | E(DIHE)=2301.544 E(IMPR)=179.075 E(VDW )=1198.738 E(ELEC)=-20917.292 | | E(HARM)=0.000 E(CDIH)=10.554 E(NCS )=0.000 E(NOE )=25.495 | | 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)=-12884.163 E(kin)=2293.113 temperature=154.199 | | Etotal =-15177.276 grad(E)=20.151 E(BOND)=1124.461 E(ANGL)=753.132 | | E(DIHE)=2303.603 E(IMPR)=196.452 E(VDW )=1157.707 E(ELEC)=-20751.969 | | E(HARM)=0.000 E(CDIH)=11.974 E(NCS )=0.000 E(NOE )=27.364 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=149.259 E(kin)=37.065 temperature=2.492 | | Etotal =118.119 grad(E)=0.364 E(BOND)=40.800 E(ANGL)=29.745 | | E(DIHE)=3.575 E(IMPR)=8.090 E(VDW )=24.025 E(ELEC)=92.807 | | E(HARM)=0.000 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=2.895 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652116 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652899 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13124.062 E(kin)=2209.317 temperature=148.564 | | Etotal =-15333.380 grad(E)=19.754 E(BOND)=1156.510 E(ANGL)=694.532 | | E(DIHE)=2293.392 E(IMPR)=186.757 E(VDW )=1175.684 E(ELEC)=-20878.320 | | E(HARM)=0.000 E(CDIH)=7.672 E(NCS )=0.000 E(NOE )=30.392 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13101.740 E(kin)=2236.407 temperature=150.386 | | Etotal =-15338.147 grad(E)=19.701 E(BOND)=1104.567 E(ANGL)=722.440 | | E(DIHE)=2293.358 E(IMPR)=191.654 E(VDW )=1197.952 E(ELEC)=-20886.230 | | E(HARM)=0.000 E(CDIH)=11.731 E(NCS )=0.000 E(NOE )=26.382 | | 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 50 steps ----------------------- | E(kin)+E(total)=18.793 E(kin)=16.342 temperature=1.099 | | Etotal =23.252 grad(E)=0.208 E(BOND)=39.728 E(ANGL)=19.395 | | E(DIHE)=6.396 E(IMPR)=8.264 E(VDW )=12.901 E(ELEC)=43.252 | | E(HARM)=0.000 E(CDIH)=2.537 E(NCS )=0.000 E(NOE )=1.479 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12992.951 E(kin)=2264.760 temperature=152.292 | | Etotal =-15257.711 grad(E)=19.926 E(BOND)=1114.514 E(ANGL)=737.786 | | E(DIHE)=2298.480 E(IMPR)=194.053 E(VDW )=1177.830 E(ELEC)=-20819.100 | | E(HARM)=0.000 E(CDIH)=11.852 E(NCS )=0.000 E(NOE )=26.873 | | E(COUP)=0.000 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)=152.153 E(kin)=40.303 temperature=2.710 | | Etotal =117.117 grad(E)=0.372 E(BOND)=41.478 E(ANGL)=29.428 | | E(DIHE)=7.286 E(IMPR)=8.522 E(VDW )=27.870 E(ELEC)=98.734 | | E(HARM)=0.000 E(CDIH)=2.470 E(NCS )=0.000 E(NOE )=2.351 | | 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 653709 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654360 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655039 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13150.491 E(kin)=2237.827 temperature=150.481 | | Etotal =-15388.318 grad(E)=19.349 E(BOND)=1140.681 E(ANGL)=696.431 | | E(DIHE)=2303.528 E(IMPR)=173.719 E(VDW )=1142.848 E(ELEC)=-20880.940 | | E(HARM)=0.000 E(CDIH)=9.828 E(NCS )=0.000 E(NOE )=25.587 | | 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)=-13147.819 E(kin)=2234.332 temperature=150.246 | | Etotal =-15382.151 grad(E)=19.555 E(BOND)=1102.475 E(ANGL)=726.848 | | E(DIHE)=2292.727 E(IMPR)=186.756 E(VDW )=1171.729 E(ELEC)=-20897.410 | | E(HARM)=0.000 E(CDIH)=10.198 E(NCS )=0.000 E(NOE )=24.526 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=11.449 E(kin)=15.284 temperature=1.028 | | Etotal =15.365 grad(E)=0.165 E(BOND)=35.416 E(ANGL)=15.758 | | E(DIHE)=3.627 E(IMPR)=5.229 E(VDW )=16.015 E(ELEC)=38.266 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=2.931 | | E(COUP)=0.000 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)=-13044.574 E(kin)=2254.617 temperature=151.610 | | Etotal =-15299.191 grad(E)=19.802 E(BOND)=1110.501 E(ANGL)=734.140 | | E(DIHE)=2296.563 E(IMPR)=191.621 E(VDW )=1175.796 E(ELEC)=-20845.203 | | E(HARM)=0.000 E(CDIH)=11.301 E(NCS )=0.000 E(NOE )=26.091 | | E(COUP)=0.000 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)=144.247 E(kin)=36.966 temperature=2.486 | | Etotal =112.534 grad(E)=0.363 E(BOND)=39.966 E(ANGL)=26.205 | | E(DIHE)=6.865 E(IMPR)=8.329 E(VDW )=24.730 E(ELEC)=91.378 | | E(HARM)=0.000 E(CDIH)=2.430 E(NCS )=0.000 E(NOE )=2.788 | | E(COUP)=0.000 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 655707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656611 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13151.178 E(kin)=2266.504 temperature=152.409 | | Etotal =-15417.682 grad(E)=19.466 E(BOND)=1138.756 E(ANGL)=696.389 | | E(DIHE)=2291.670 E(IMPR)=186.212 E(VDW )=1207.694 E(ELEC)=-20974.864 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=23.549 | | 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)=-13150.795 E(kin)=2231.574 temperature=150.061 | | Etotal =-15382.368 grad(E)=19.527 E(BOND)=1099.987 E(ANGL)=731.446 | | E(DIHE)=2295.398 E(IMPR)=179.576 E(VDW )=1157.516 E(ELEC)=-20879.265 | | E(HARM)=0.000 E(CDIH)=9.699 E(NCS )=0.000 E(NOE )=23.275 | | E(COUP)=0.000 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)=4.418 E(kin)=11.150 temperature=0.750 | | Etotal =11.803 grad(E)=0.155 E(BOND)=36.087 E(ANGL)=16.629 | | E(DIHE)=4.022 E(IMPR)=6.446 E(VDW )=17.286 E(ELEC)=46.960 | | E(HARM)=0.000 E(CDIH)=1.490 E(NCS )=0.000 E(NOE )=2.415 | | E(COUP)=0.000 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)=-13071.129 E(kin)=2248.856 temperature=151.223 | | Etotal =-15319.985 grad(E)=19.734 E(BOND)=1107.872 E(ANGL)=733.466 | | E(DIHE)=2296.271 E(IMPR)=188.610 E(VDW )=1171.226 E(ELEC)=-20853.719 | | E(HARM)=0.000 E(CDIH)=10.900 E(NCS )=0.000 E(NOE )=25.387 | | E(COUP)=0.000 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)=133.138 E(kin)=33.993 temperature=2.286 | | Etotal =104.067 grad(E)=0.345 E(BOND)=39.297 E(ANGL)=24.197 | | E(DIHE)=6.296 E(IMPR)=9.467 E(VDW )=24.414 E(ELEC)=83.853 | | E(HARM)=0.000 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=2.962 | | E(COUP)=0.000 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] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.00948 -0.00502 0.00046 ang. mom. [amu A/ps] : -88066.26269 63917.44618 -87819.71928 kin. ener. [Kcal/mol] : 0.03439 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-13515.600 E(kin)=1869.781 temperature=125.732 | | Etotal =-15385.381 grad(E)=19.637 E(BOND)=1138.756 E(ANGL)=723.773 | | E(DIHE)=2291.670 E(IMPR)=191.129 E(VDW )=1207.694 E(ELEC)=-20974.864 | | E(HARM)=0.000 E(CDIH)=12.913 E(NCS )=0.000 E(NOE )=23.549 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656535 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656543 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13883.824 E(kin)=1891.707 temperature=127.207 | | Etotal =-15775.531 grad(E)=17.976 E(BOND)=1047.922 E(ANGL)=627.815 | | E(DIHE)=2311.724 E(IMPR)=162.796 E(VDW )=1222.093 E(ELEC)=-21184.284 | | E(HARM)=0.000 E(CDIH)=11.022 E(NCS )=0.000 E(NOE )=25.380 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13749.960 E(kin)=1903.820 temperature=128.021 | | Etotal =-15653.780 grad(E)=18.434 E(BOND)=1035.918 E(ANGL)=672.709 | | E(DIHE)=2300.235 E(IMPR)=170.099 E(VDW )=1180.848 E(ELEC)=-21047.009 | | E(HARM)=0.000 E(CDIH)=10.369 E(NCS )=0.000 E(NOE )=23.051 | | E(COUP)=0.000 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)=108.983 E(kin)=27.312 temperature=1.837 | | Etotal =89.278 grad(E)=0.311 E(BOND)=36.981 E(ANGL)=19.912 | | E(DIHE)=4.714 E(IMPR)=6.975 E(VDW )=25.435 E(ELEC)=87.418 | | E(HARM)=0.000 E(CDIH)=1.326 E(NCS )=0.000 E(NOE )=1.853 | | 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 656457 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656497 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13969.406 E(kin)=1869.213 temperature=125.694 | | Etotal =-15838.619 grad(E)=17.881 E(BOND)=1034.902 E(ANGL)=622.550 | | E(DIHE)=2294.090 E(IMPR)=175.376 E(VDW )=1256.186 E(ELEC)=-21254.441 | | E(HARM)=0.000 E(CDIH)=8.939 E(NCS )=0.000 E(NOE )=23.779 | | E(COUP)=0.000 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)=-13930.573 E(kin)=1868.820 temperature=125.668 | | Etotal =-15799.393 grad(E)=18.002 E(BOND)=1022.954 E(ANGL)=642.406 | | E(DIHE)=2299.190 E(IMPR)=167.224 E(VDW )=1238.134 E(ELEC)=-21202.760 | | E(HARM)=0.000 E(CDIH)=9.531 E(NCS )=0.000 E(NOE )=23.927 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.700 E(kin)=11.552 temperature=0.777 | | Etotal =27.470 grad(E)=0.153 E(BOND)=31.410 E(ANGL)=9.764 | | E(DIHE)=3.915 E(IMPR)=6.322 E(VDW )=20.069 E(ELEC)=47.463 | | E(HARM)=0.000 E(CDIH)=1.466 E(NCS )=0.000 E(NOE )=1.084 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13840.267 E(kin)=1886.320 temperature=126.844 | | Etotal =-15726.586 grad(E)=18.218 E(BOND)=1029.436 E(ANGL)=657.557 | | E(DIHE)=2299.712 E(IMPR)=168.662 E(VDW )=1209.491 E(ELEC)=-21124.884 | | E(HARM)=0.000 E(CDIH)=9.950 E(NCS )=0.000 E(NOE )=23.489 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.100 E(kin)=27.312 temperature=1.837 | | Etotal =98.302 grad(E)=0.327 E(BOND)=34.916 E(ANGL)=21.805 | | E(DIHE)=4.364 E(IMPR)=6.810 E(VDW )=36.678 E(ELEC)=104.937 | | E(HARM)=0.000 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=1.580 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656825 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657116 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14003.001 E(kin)=1861.853 temperature=125.199 | | Etotal =-15864.853 grad(E)=17.914 E(BOND)=1044.997 E(ANGL)=648.904 | | E(DIHE)=2286.246 E(IMPR)=161.621 E(VDW )=1290.301 E(ELEC)=-21331.369 | | E(HARM)=0.000 E(CDIH)=10.825 E(NCS )=0.000 E(NOE )=23.622 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13983.985 E(kin)=1863.062 temperature=125.280 | | Etotal =-15847.047 grad(E)=17.868 E(BOND)=1012.420 E(ANGL)=638.697 | | E(DIHE)=2287.946 E(IMPR)=169.046 E(VDW )=1280.009 E(ELEC)=-21270.433 | | E(HARM)=0.000 E(CDIH)=9.974 E(NCS )=0.000 E(NOE )=25.294 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.307 E(kin)=12.090 temperature=0.813 | | Etotal =15.582 grad(E)=0.163 E(BOND)=31.566 E(ANGL)=13.693 | | E(DIHE)=3.776 E(IMPR)=6.426 E(VDW )=13.918 E(ELEC)=39.114 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=1.432 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-13888.173 E(kin)=1878.567 temperature=126.323 | | Etotal =-15766.740 grad(E)=18.101 E(BOND)=1023.764 E(ANGL)=651.271 | | E(DIHE)=2295.790 E(IMPR)=168.790 E(VDW )=1232.997 E(ELEC)=-21173.401 | | E(HARM)=0.000 E(CDIH)=9.958 E(NCS )=0.000 E(NOE )=24.091 | | E(COUP)=0.000 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)=119.310 E(kin)=25.811 temperature=1.736 | | Etotal =98.731 grad(E)=0.328 E(BOND)=34.774 E(ANGL)=21.413 | | E(DIHE)=6.944 E(IMPR)=6.687 E(VDW )=45.458 E(ELEC)=112.066 | | E(HARM)=0.000 E(CDIH)=1.577 E(NCS )=0.000 E(NOE )=1.753 | | 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 657336 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657977 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13982.731 E(kin)=1848.076 temperature=124.273 | | Etotal =-15830.807 grad(E)=17.942 E(BOND)=1064.399 E(ANGL)=653.459 | | E(DIHE)=2296.478 E(IMPR)=172.987 E(VDW )=1231.688 E(ELEC)=-21281.559 | | E(HARM)=0.000 E(CDIH)=10.132 E(NCS )=0.000 E(NOE )=21.608 | | E(COUP)=0.000 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)=-13984.562 E(kin)=1855.957 temperature=124.803 | | Etotal =-15840.518 grad(E)=17.854 E(BOND)=1009.424 E(ANGL)=641.345 | | E(DIHE)=2292.616 E(IMPR)=172.904 E(VDW )=1244.094 E(ELEC)=-21237.023 | | E(HARM)=0.000 E(CDIH)=11.390 E(NCS )=0.000 E(NOE )=24.732 | | E(COUP)=0.000 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)=9.084 E(kin)=11.430 temperature=0.769 | | Etotal =12.082 grad(E)=0.138 E(BOND)=33.250 E(ANGL)=12.891 | | E(DIHE)=3.483 E(IMPR)=6.098 E(VDW )=24.651 E(ELEC)=33.579 | | E(HARM)=0.000 E(CDIH)=2.240 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13912.270 E(kin)=1872.915 temperature=125.943 | | Etotal =-15785.185 grad(E)=18.040 E(BOND)=1020.179 E(ANGL)=648.789 | | E(DIHE)=2294.997 E(IMPR)=169.818 E(VDW )=1235.771 E(ELEC)=-21189.306 | | E(HARM)=0.000 E(CDIH)=10.316 E(NCS )=0.000 E(NOE )=24.251 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.530 E(kin)=25.064 temperature=1.685 | | Etotal =91.476 grad(E)=0.311 E(BOND)=34.955 E(ANGL)=20.097 | | E(DIHE)=6.410 E(IMPR)=6.783 E(VDW )=41.531 E(ELEC)=102.274 | | E(HARM)=0.000 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=2.067 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.00528 -0.01272 -0.00792 ang. mom. [amu A/ps] : -49552.51465 -49404.21510 33951.00541 kin. ener. [Kcal/mol] : 0.07525 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-14341.368 E(kin)=1466.506 temperature=98.614 | | Etotal =-15807.873 grad(E)=18.049 E(BOND)=1064.399 E(ANGL)=676.393 | | E(DIHE)=2296.478 E(IMPR)=172.987 E(VDW )=1231.688 E(ELEC)=-21281.559 | | E(HARM)=0.000 E(CDIH)=10.132 E(NCS )=0.000 E(NOE )=21.608 | | E(COUP)=0.000 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 658940 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14705.076 E(kin)=1493.632 temperature=100.438 | | Etotal =-16198.707 grad(E)=16.432 E(BOND)=982.011 E(ANGL)=575.672 | | E(DIHE)=2295.050 E(IMPR)=153.767 E(VDW )=1312.189 E(ELEC)=-21554.966 | | E(HARM)=0.000 E(CDIH)=11.919 E(NCS )=0.000 E(NOE )=25.650 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14570.301 E(kin)=1531.790 temperature=103.004 | | Etotal =-16102.091 grad(E)=16.602 E(BOND)=944.541 E(ANGL)=582.277 | | E(DIHE)=2293.859 E(IMPR)=163.586 E(VDW )=1235.532 E(ELEC)=-21357.256 | | E(HARM)=0.000 E(CDIH)=11.591 E(NCS )=0.000 E(NOE )=23.778 | | E(COUP)=0.000 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)=113.733 E(kin)=27.963 temperature=1.880 | | Etotal =95.634 grad(E)=0.423 E(BOND)=32.634 E(ANGL)=26.523 | | E(DIHE)=3.596 E(IMPR)=6.415 E(VDW )=37.142 E(ELEC)=95.665 | | E(HARM)=0.000 E(CDIH)=1.622 E(NCS )=0.000 E(NOE )=2.477 | | 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 660156 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14810.992 E(kin)=1493.439 temperature=100.425 | | Etotal =-16304.431 grad(E)=15.882 E(BOND)=960.024 E(ANGL)=535.809 | | E(DIHE)=2298.313 E(IMPR)=153.478 E(VDW )=1365.430 E(ELEC)=-21651.947 | | E(HARM)=0.000 E(CDIH)=8.713 E(NCS )=0.000 E(NOE )=25.749 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14761.078 E(kin)=1499.653 temperature=100.843 | | Etotal =-16260.731 grad(E)=16.110 E(BOND)=931.231 E(ANGL)=555.526 | | E(DIHE)=2294.113 E(IMPR)=156.011 E(VDW )=1347.760 E(ELEC)=-21577.899 | | E(HARM)=0.000 E(CDIH)=9.830 E(NCS )=0.000 E(NOE )=22.698 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.922 E(kin)=16.324 temperature=1.098 | | Etotal =29.308 grad(E)=0.271 E(BOND)=29.205 E(ANGL)=13.951 | | E(DIHE)=2.313 E(IMPR)=5.379 E(VDW )=15.379 E(ELEC)=41.459 | | E(HARM)=0.000 E(CDIH)=1.422 E(NCS )=0.000 E(NOE )=2.140 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-14665.690 E(kin)=1515.722 temperature=101.924 | | Etotal =-16181.411 grad(E)=16.356 E(BOND)=937.886 E(ANGL)=568.902 | | E(DIHE)=2293.986 E(IMPR)=159.798 E(VDW )=1291.646 E(ELEC)=-21467.577 | | E(HARM)=0.000 E(CDIH)=10.711 E(NCS )=0.000 E(NOE )=23.238 | | 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 100 steps ----------------------- | E(kin)+E(total)=126.105 E(kin)=27.972 temperature=1.881 | | Etotal =106.274 grad(E)=0.432 E(BOND)=31.674 E(ANGL)=25.059 | | E(DIHE)=3.026 E(IMPR)=7.028 E(VDW )=62.903 E(ELEC)=132.688 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=2.377 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14802.149 E(kin)=1520.181 temperature=102.224 | | Etotal =-16322.330 grad(E)=15.519 E(BOND)=918.627 E(ANGL)=532.978 | | E(DIHE)=2303.394 E(IMPR)=153.875 E(VDW )=1342.330 E(ELEC)=-21608.666 | | E(HARM)=0.000 E(CDIH)=10.805 E(NCS )=0.000 E(NOE )=24.327 | | E(COUP)=0.000 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)=-14811.271 E(kin)=1486.370 temperature=99.950 | | Etotal =-16297.641 grad(E)=15.965 E(BOND)=928.144 E(ANGL)=555.319 | | E(DIHE)=2298.965 E(IMPR)=153.453 E(VDW )=1385.554 E(ELEC)=-21653.246 | | E(HARM)=0.000 E(CDIH)=10.087 E(NCS )=0.000 E(NOE )=24.083 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.496 E(kin)=16.050 temperature=1.079 | | Etotal =20.553 grad(E)=0.234 E(BOND)=25.806 E(ANGL)=13.193 | | E(DIHE)=3.053 E(IMPR)=6.802 E(VDW )=20.330 E(ELEC)=33.587 | | E(HARM)=0.000 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=3.069 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14714.217 E(kin)=1505.938 temperature=101.266 | | Etotal =-16220.154 grad(E)=16.226 E(BOND)=934.639 E(ANGL)=564.374 | | E(DIHE)=2295.646 E(IMPR)=157.683 E(VDW )=1322.948 E(ELEC)=-21529.467 | | E(HARM)=0.000 E(CDIH)=10.503 E(NCS )=0.000 E(NOE )=23.520 | | 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)=123.985 E(kin)=28.265 temperature=1.901 | | Etotal =103.307 grad(E)=0.420 E(BOND)=30.198 E(ANGL)=22.752 | | E(DIHE)=3.837 E(IMPR)=7.570 E(VDW )=68.814 E(ELEC)=140.620 | | E(HARM)=0.000 E(CDIH)=1.859 E(NCS )=0.000 E(NOE )=2.658 | | E(COUP)=0.000 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 662955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663984 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14794.771 E(kin)=1505.350 temperature=101.226 | | Etotal =-16300.121 grad(E)=15.940 E(BOND)=952.310 E(ANGL)=556.838 | | E(DIHE)=2283.991 E(IMPR)=151.382 E(VDW )=1342.297 E(ELEC)=-21622.137 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=22.298 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14802.696 E(kin)=1486.405 temperature=99.952 | | Etotal =-16289.102 grad(E)=15.968 E(BOND)=930.544 E(ANGL)=557.765 | | E(DIHE)=2293.115 E(IMPR)=156.228 E(VDW )=1314.369 E(ELEC)=-21572.879 | | E(HARM)=0.000 E(CDIH)=10.279 E(NCS )=0.000 E(NOE )=21.477 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.643 E(kin)=8.911 temperature=0.599 | | Etotal =11.377 grad(E)=0.126 E(BOND)=26.383 E(ANGL)=10.714 | | E(DIHE)=6.423 E(IMPR)=5.893 E(VDW )=13.054 E(ELEC)=32.931 | | E(HARM)=0.000 E(CDIH)=1.411 E(NCS )=0.000 E(NOE )=3.504 | | E(COUP)=0.000 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)=-14736.337 E(kin)=1501.055 temperature=100.937 | | Etotal =-16237.391 grad(E)=16.161 E(BOND)=933.615 E(ANGL)=562.722 | | E(DIHE)=2295.013 E(IMPR)=157.319 E(VDW )=1320.804 E(ELEC)=-21540.320 | | E(HARM)=0.000 E(CDIH)=10.447 E(NCS )=0.000 E(NOE )=23.009 | | E(COUP)=0.000 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)=114.069 E(kin)=26.279 temperature=1.767 | | Etotal =94.488 grad(E)=0.386 E(BOND)=29.344 E(ANGL)=20.619 | | E(DIHE)=4.749 E(IMPR)=7.215 E(VDW )=60.066 E(ELEC)=124.318 | | E(HARM)=0.000 E(CDIH)=1.760 E(NCS )=0.000 E(NOE )=3.025 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.00960 -0.00418 0.01378 ang. mom. [amu A/ps] : 47309.00858 -33584.92976 -80185.34702 kin. ener. [Kcal/mol] : 0.08927 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-15195.309 E(kin)=1104.812 temperature=74.292 | | Etotal =-16300.121 grad(E)=15.940 E(BOND)=952.310 E(ANGL)=556.838 | | E(DIHE)=2283.991 E(IMPR)=151.382 E(VDW )=1342.297 E(ELEC)=-21622.137 | | E(HARM)=0.000 E(CDIH)=12.900 E(NCS )=0.000 E(NOE )=22.298 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664544 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15558.662 E(kin)=1136.950 temperature=76.453 | | Etotal =-16695.612 grad(E)=13.878 E(BOND)=845.050 E(ANGL)=486.008 | | E(DIHE)=2292.627 E(IMPR)=138.261 E(VDW )=1375.015 E(ELEC)=-21860.520 | | E(HARM)=0.000 E(CDIH)=9.341 E(NCS )=0.000 E(NOE )=18.605 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15412.295 E(kin)=1159.792 temperature=77.989 | | Etotal =-16572.087 grad(E)=14.498 E(BOND)=865.842 E(ANGL)=502.030 | | E(DIHE)=2288.423 E(IMPR)=141.081 E(VDW )=1337.114 E(ELEC)=-21738.081 | | E(HARM)=0.000 E(CDIH)=10.740 E(NCS )=0.000 E(NOE )=20.764 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=115.663 E(kin)=23.074 temperature=1.552 | | Etotal =102.104 grad(E)=0.417 E(BOND)=18.428 E(ANGL)=18.594 | | E(DIHE)=4.597 E(IMPR)=5.124 E(VDW )=18.587 E(ELEC)=90.608 | | E(HARM)=0.000 E(CDIH)=1.549 E(NCS )=0.000 E(NOE )=1.938 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664849 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15620.016 E(kin)=1127.486 temperature=75.817 | | Etotal =-16747.502 grad(E)=13.755 E(BOND)=855.663 E(ANGL)=461.803 | | E(DIHE)=2282.167 E(IMPR)=131.710 E(VDW )=1448.050 E(ELEC)=-21959.614 | | E(HARM)=0.000 E(CDIH)=9.785 E(NCS )=0.000 E(NOE )=22.935 | | E(COUP)=0.000 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)=-15592.082 E(kin)=1122.664 temperature=75.493 | | Etotal =-16714.745 grad(E)=13.968 E(BOND)=847.676 E(ANGL)=482.055 | | E(DIHE)=2287.869 E(IMPR)=132.408 E(VDW )=1447.369 E(ELEC)=-21944.538 | | E(HARM)=0.000 E(CDIH)=10.694 E(NCS )=0.000 E(NOE )=21.722 | | E(COUP)=0.000 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)=15.669 E(kin)=8.472 temperature=0.570 | | Etotal =17.383 grad(E)=0.170 E(BOND)=13.633 E(ANGL)=8.327 | | E(DIHE)=1.668 E(IMPR)=5.052 E(VDW )=29.905 E(ELEC)=37.395 | | E(HARM)=0.000 E(CDIH)=1.371 E(NCS )=0.000 E(NOE )=1.365 | | E(COUP)=0.000 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)=-15502.188 E(kin)=1141.228 temperature=76.741 | | Etotal =-16643.416 grad(E)=14.233 E(BOND)=856.759 E(ANGL)=492.043 | | E(DIHE)=2288.146 E(IMPR)=136.744 E(VDW )=1392.241 E(ELEC)=-21841.310 | | E(HARM)=0.000 E(CDIH)=10.717 E(NCS )=0.000 E(NOE )=21.243 | | 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 100 steps ----------------------- | E(kin)+E(total)=122.035 E(kin)=25.431 temperature=1.710 | | Etotal =102.233 grad(E)=0.414 E(BOND)=18.580 E(ANGL)=17.530 | | E(DIHE)=3.469 E(IMPR)=6.685 E(VDW )=60.489 E(ELEC)=124.339 | | E(HARM)=0.000 E(CDIH)=1.463 E(NCS )=0.000 E(NOE )=1.743 | | E(COUP)=0.000 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 665233 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15623.038 E(kin)=1121.141 temperature=75.390 | | Etotal =-16744.179 grad(E)=13.764 E(BOND)=855.743 E(ANGL)=467.058 | | E(DIHE)=2288.254 E(IMPR)=130.071 E(VDW )=1414.733 E(ELEC)=-21931.999 | | E(HARM)=0.000 E(CDIH)=10.156 E(NCS )=0.000 E(NOE )=21.805 | | 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)=-15622.813 E(kin)=1115.441 temperature=75.007 | | Etotal =-16738.254 grad(E)=13.868 E(BOND)=846.490 E(ANGL)=468.425 | | E(DIHE)=2290.088 E(IMPR)=135.821 E(VDW )=1442.286 E(ELEC)=-21953.365 | | E(HARM)=0.000 E(CDIH)=9.775 E(NCS )=0.000 E(NOE )=22.226 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=3.630 E(kin)=7.240 temperature=0.487 | | Etotal =7.504 grad(E)=0.093 E(BOND)=14.113 E(ANGL)=8.157 | | E(DIHE)=2.344 E(IMPR)=4.640 E(VDW )=10.736 E(ELEC)=18.279 | | E(HARM)=0.000 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=1.028 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-15542.396 E(kin)=1132.632 temperature=76.163 | | Etotal =-16675.029 grad(E)=14.112 E(BOND)=853.336 E(ANGL)=484.170 | | E(DIHE)=2288.794 E(IMPR)=136.437 E(VDW )=1408.923 E(ELEC)=-21878.662 | | E(HARM)=0.000 E(CDIH)=10.403 E(NCS )=0.000 E(NOE )=21.571 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=114.744 E(kin)=24.421 temperature=1.642 | | Etotal =94.791 grad(E)=0.383 E(BOND)=17.888 E(ANGL)=18.735 | | E(DIHE)=3.270 E(IMPR)=6.096 E(VDW )=55.084 E(ELEC)=114.928 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=1.610 | | E(COUP)=0.000 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 665679 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665953 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15611.554 E(kin)=1105.819 temperature=74.360 | | Etotal =-16717.374 grad(E)=13.987 E(BOND)=855.628 E(ANGL)=508.841 | | E(DIHE)=2288.048 E(IMPR)=131.237 E(VDW )=1338.370 E(ELEC)=-21872.410 | | E(HARM)=0.000 E(CDIH)=10.044 E(NCS )=0.000 E(NOE )=22.870 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15621.129 E(kin)=1113.839 temperature=74.899 | | Etotal =-16734.968 grad(E)=13.869 E(BOND)=838.971 E(ANGL)=476.658 | | E(DIHE)=2286.456 E(IMPR)=137.745 E(VDW )=1370.525 E(ELEC)=-21878.662 | | E(HARM)=0.000 E(CDIH)=9.700 E(NCS )=0.000 E(NOE )=23.638 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=4.376 E(kin)=6.039 temperature=0.406 | | Etotal =8.066 grad(E)=0.093 E(BOND)=14.078 E(ANGL)=12.021 | | E(DIHE)=1.910 E(IMPR)=5.249 E(VDW )=17.842 E(ELEC)=17.863 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=1.726 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-15562.080 E(kin)=1127.934 temperature=75.847 | | Etotal =-16690.014 grad(E)=14.051 E(BOND)=849.745 E(ANGL)=482.292 | | E(DIHE)=2288.209 E(IMPR)=136.764 E(VDW )=1399.324 E(ELEC)=-21878.662 | | E(HARM)=0.000 E(CDIH)=10.227 E(NCS )=0.000 E(NOE )=22.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=105.080 E(kin)=22.861 temperature=1.537 | | Etotal =86.191 grad(E)=0.351 E(BOND)=18.117 E(ANGL)=17.605 | | E(DIHE)=3.155 E(IMPR)=5.923 E(VDW )=51.300 E(ELEC)=99.931 | | E(HARM)=0.000 E(CDIH)=1.362 E(NCS )=0.000 E(NOE )=1.868 | | E(COUP)=0.000 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] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : -0.00069 -0.00005 -0.01629 ang. mom. [amu A/ps] : -25201.30706 -17856.92647 -24154.57835 kin. ener. [Kcal/mol] : 0.07920 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-15976.962 E(kin)=740.411 temperature=49.788 | | Etotal =-16717.374 grad(E)=13.987 E(BOND)=855.628 E(ANGL)=508.841 | | E(DIHE)=2288.048 E(IMPR)=131.237 E(VDW )=1338.370 E(ELEC)=-21872.410 | | E(HARM)=0.000 E(CDIH)=10.044 E(NCS )=0.000 E(NOE )=22.870 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 666162 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16387.521 E(kin)=756.351 temperature=50.860 | | Etotal =-17143.872 grad(E)=11.344 E(BOND)=766.932 E(ANGL)=404.400 | | E(DIHE)=2278.748 E(IMPR)=114.024 E(VDW )=1409.477 E(ELEC)=-22147.067 | | E(HARM)=0.000 E(CDIH)=10.266 E(NCS )=0.000 E(NOE )=19.348 | | E(COUP)=0.000 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)=-16234.921 E(kin)=793.544 temperature=53.361 | | Etotal =-17028.466 grad(E)=11.890 E(BOND)=770.228 E(ANGL)=415.987 | | E(DIHE)=2280.153 E(IMPR)=121.918 E(VDW )=1351.325 E(ELEC)=-21999.906 | | E(HARM)=0.000 E(CDIH)=9.405 E(NCS )=0.000 E(NOE )=22.423 | | E(COUP)=0.000 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)=126.542 E(kin)=27.482 temperature=1.848 | | Etotal =105.480 grad(E)=0.553 E(BOND)=16.866 E(ANGL)=23.018 | | E(DIHE)=2.862 E(IMPR)=4.958 E(VDW )=22.873 E(ELEC)=87.292 | | E(HARM)=0.000 E(CDIH)=0.899 E(NCS )=0.000 E(NOE )=1.035 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 666798 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16420.870 E(kin)=744.347 temperature=50.053 | | Etotal =-17165.217 grad(E)=11.128 E(BOND)=775.142 E(ANGL)=382.622 | | E(DIHE)=2284.570 E(IMPR)=119.854 E(VDW )=1496.189 E(ELEC)=-22252.401 | | E(HARM)=0.000 E(CDIH)=9.376 E(NCS )=0.000 E(NOE )=19.430 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16407.129 E(kin)=747.121 temperature=50.240 | | Etotal =-17154.250 grad(E)=11.268 E(BOND)=756.922 E(ANGL)=395.205 | | E(DIHE)=2283.625 E(IMPR)=117.246 E(VDW )=1463.935 E(ELEC)=-22201.634 | | E(HARM)=0.000 E(CDIH)=9.909 E(NCS )=0.000 E(NOE )=20.542 | | E(COUP)=0.000 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)=7.667 E(kin)=9.579 temperature=0.644 | | Etotal =11.390 grad(E)=0.190 E(BOND)=12.971 E(ANGL)=8.922 | | E(DIHE)=2.199 E(IMPR)=2.859 E(VDW )=22.513 E(ELEC)=32.648 | | E(HARM)=0.000 E(CDIH)=0.965 E(NCS )=0.000 E(NOE )=0.845 | | E(COUP)=0.000 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)=-16321.025 E(kin)=770.333 temperature=51.800 | | Etotal =-17091.358 grad(E)=11.579 E(BOND)=763.575 E(ANGL)=405.596 | | E(DIHE)=2281.889 E(IMPR)=119.582 E(VDW )=1407.630 E(ELEC)=-22100.770 | | E(HARM)=0.000 E(CDIH)=9.657 E(NCS )=0.000 E(NOE )=21.482 | | E(COUP)=0.000 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)=124.297 E(kin)=31.021 temperature=2.086 | | Etotal =97.894 grad(E)=0.517 E(BOND)=16.450 E(ANGL)=20.314 | | E(DIHE)=3.087 E(IMPR)=4.673 E(VDW )=60.706 E(ELEC)=120.484 | | E(HARM)=0.000 E(CDIH)=0.966 E(NCS )=0.000 E(NOE )=1.333 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16429.618 E(kin)=755.352 temperature=50.793 | | Etotal =-17184.970 grad(E)=11.066 E(BOND)=747.537 E(ANGL)=380.609 | | E(DIHE)=2280.620 E(IMPR)=112.912 E(VDW )=1443.613 E(ELEC)=-22180.132 | | E(HARM)=0.000 E(CDIH)=10.938 E(NCS )=0.000 E(NOE )=18.932 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16429.807 E(kin)=744.932 temperature=50.092 | | Etotal =-17174.739 grad(E)=11.188 E(BOND)=756.060 E(ANGL)=392.307 | | E(DIHE)=2285.358 E(IMPR)=111.911 E(VDW )=1484.914 E(ELEC)=-22234.780 | | E(HARM)=0.000 E(CDIH)=9.350 E(NCS )=0.000 E(NOE )=20.142 | | 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 50 steps ----------------------- | E(kin)+E(total)=3.546 E(kin)=9.039 temperature=0.608 | | Etotal =8.568 grad(E)=0.146 E(BOND)=11.066 E(ANGL)=7.195 | | E(DIHE)=2.565 E(IMPR)=2.256 E(VDW )=25.847 E(ELEC)=29.919 | | E(HARM)=0.000 E(CDIH)=0.777 E(NCS )=0.000 E(NOE )=1.403 | | E(COUP)=0.000 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)=-16357.286 E(kin)=761.866 temperature=51.231 | | Etotal =-17119.152 grad(E)=11.449 E(BOND)=761.070 E(ANGL)=401.166 | | E(DIHE)=2283.046 E(IMPR)=117.025 E(VDW )=1433.391 E(ELEC)=-22145.440 | | E(HARM)=0.000 E(CDIH)=9.555 E(NCS )=0.000 E(NOE )=21.035 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=113.726 E(kin)=28.498 temperature=1.916 | | Etotal =89.209 grad(E)=0.469 E(BOND)=15.290 E(ANGL)=18.210 | | E(DIHE)=3.349 E(IMPR)=5.416 E(VDW )=63.299 E(ELEC)=118.181 | | E(HARM)=0.000 E(CDIH)=0.919 E(NCS )=0.000 E(NOE )=1.497 | | E(COUP)=0.000 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 669618 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16391.146 E(kin)=731.530 temperature=49.191 | | Etotal =-17122.675 grad(E)=11.516 E(BOND)=765.702 E(ANGL)=413.964 | | E(DIHE)=2278.761 E(IMPR)=115.636 E(VDW )=1475.059 E(ELEC)=-22203.235 | | E(HARM)=0.000 E(CDIH)=11.243 E(NCS )=0.000 E(NOE )=20.195 | | E(COUP)=0.000 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)=-16418.590 E(kin)=738.542 temperature=49.663 | | Etotal =-17157.132 grad(E)=11.236 E(BOND)=756.126 E(ANGL)=398.083 | | E(DIHE)=2279.159 E(IMPR)=113.497 E(VDW )=1444.957 E(ELEC)=-22178.484 | | E(HARM)=0.000 E(CDIH)=9.475 E(NCS )=0.000 E(NOE )=20.054 | | E(COUP)=0.000 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)=10.697 E(kin)=7.503 temperature=0.505 | | Etotal =15.583 grad(E)=0.144 E(BOND)=9.940 E(ANGL)=7.741 | | E(DIHE)=1.614 E(IMPR)=4.028 E(VDW )=13.255 E(ELEC)=12.630 | | E(HARM)=0.000 E(CDIH)=0.997 E(NCS )=0.000 E(NOE )=1.308 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-16372.612 E(kin)=756.035 temperature=50.839 | | Etotal =-17128.647 grad(E)=11.395 E(BOND)=759.834 E(ANGL)=400.396 | | E(DIHE)=2282.074 E(IMPR)=116.143 E(VDW )=1436.283 E(ELEC)=-22153.701 | | E(HARM)=0.000 E(CDIH)=9.535 E(NCS )=0.000 E(NOE )=20.790 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=102.145 E(kin)=26.929 temperature=1.811 | | Etotal =79.372 grad(E)=0.422 E(BOND)=14.304 E(ANGL)=16.293 | | E(DIHE)=3.449 E(IMPR)=5.328 E(VDW )=55.445 E(ELEC)=103.536 | | E(HARM)=0.000 E(CDIH)=0.940 E(NCS )=0.000 E(NOE )=1.513 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 velocity [A/ps] : 0.00014 0.00047 0.00056 ang. mom. [amu A/ps] : 35634.72566 -9869.07123 -2141.23317 kin. ener. [Kcal/mol] : 0.00017 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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)=-16753.346 E(kin)=369.330 temperature=24.835 | | Etotal =-17122.675 grad(E)=11.516 E(BOND)=765.702 E(ANGL)=413.964 | | E(DIHE)=2278.761 E(IMPR)=115.636 E(VDW )=1475.059 E(ELEC)=-22203.235 | | E(HARM)=0.000 E(CDIH)=11.243 E(NCS )=0.000 E(NOE )=20.195 | | E(COUP)=0.000 E(CARB)=0.000 E(PROT)=0.000 E(ONEB)=0.000 | | E(SANI)=0.000 E(DANI)=0.000 E(VEAN)=0.000 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17170.617 E(kin)=388.565 temperature=26.129 | | Etotal =-17559.182 grad(E)=7.911 E(BOND)=669.179 E(ANGL)=319.374 | | E(DIHE)=2280.271 E(IMPR)=94.903 E(VDW )=1477.417 E(ELEC)=-22427.267 | | E(HARM)=0.000 E(CDIH)=8.863 E(NCS )=0.000 E(NOE )=18.078 | | 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)=-17020.855 E(kin)=422.814 temperature=28.432 | | Etotal =-17443.670 grad(E)=8.623 E(BOND)=680.601 E(ANGL)=336.959 | | E(DIHE)=2279.442 E(IMPR)=99.264 E(VDW )=1445.381 E(ELEC)=-22312.960 | | E(HARM)=0.000 E(CDIH)=8.633 E(NCS )=0.000 E(NOE )=19.010 | | E(COUP)=0.000 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)=127.745 E(kin)=29.664 temperature=1.995 | | Etotal =104.441 grad(E)=0.769 E(BOND)=18.819 E(ANGL)=17.599 | | E(DIHE)=2.156 E(IMPR)=3.527 E(VDW )=16.885 E(ELEC)=73.114 | | E(HARM)=0.000 E(CDIH)=1.061 E(NCS )=0.000 E(NOE )=1.174 | | E(COUP)=0.000 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 670725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17217.379 E(kin)=373.380 temperature=25.108 | | Etotal =-17590.759 grad(E)=7.507 E(BOND)=679.135 E(ANGL)=306.103 | | E(DIHE)=2283.578 E(IMPR)=96.806 E(VDW )=1586.430 E(ELEC)=-22570.152 | | E(HARM)=0.000 E(CDIH)=8.225 E(NCS )=0.000 E(NOE )=19.115 | | E(COUP)=0.000 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)=-17200.194 E(kin)=376.965 temperature=25.349 | | Etotal =-17577.159 grad(E)=7.764 E(BOND)=665.888 E(ANGL)=315.028 | | E(DIHE)=2281.395 E(IMPR)=95.584 E(VDW )=1539.071 E(ELEC)=-22501.544 | | E(HARM)=0.000 E(CDIH)=8.353 E(NCS )=0.000 E(NOE )=19.066 | | E(COUP)=0.000 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)=12.229 E(kin)=8.115 temperature=0.546 | | Etotal =12.929 grad(E)=0.303 E(BOND)=9.580 E(ANGL)=7.076 | | E(DIHE)=1.487 E(IMPR)=2.346 E(VDW )=37.332 E(ELEC)=47.082 | | E(HARM)=0.000 E(CDIH)=0.674 E(NCS )=0.000 E(NOE )=0.860 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17110.525 E(kin)=399.890 temperature=26.890 | | Etotal =-17510.414 grad(E)=8.194 E(BOND)=673.245 E(ANGL)=325.994 | | E(DIHE)=2280.419 E(IMPR)=97.424 E(VDW )=1492.226 E(ELEC)=-22407.252 | | E(HARM)=0.000 E(CDIH)=8.493 E(NCS )=0.000 E(NOE )=19.038 | | 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 100 steps ----------------------- | E(kin)+E(total)=127.572 E(kin)=31.598 temperature=2.125 | | Etotal =99.962 grad(E)=0.725 E(BOND)=16.646 E(ANGL)=17.325 | | E(DIHE)=2.094 E(IMPR)=3.515 E(VDW )=55.080 E(ELEC)=112.571 | | E(HARM)=0.000 E(CDIH)=0.900 E(NCS )=0.000 E(NOE )=1.030 | | E(COUP)=0.000 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 671416 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17211.410 E(kin)=375.544 temperature=25.253 | | Etotal =-17586.954 grad(E)=7.564 E(BOND)=670.636 E(ANGL)=312.157 | | E(DIHE)=2274.880 E(IMPR)=92.710 E(VDW )=1535.665 E(ELEC)=-22500.742 | | E(HARM)=0.000 E(CDIH)=9.331 E(NCS )=0.000 E(NOE )=18.409 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17215.046 E(kin)=371.154 temperature=24.958 | | Etotal =-17586.200 grad(E)=7.697 E(BOND)=665.494 E(ANGL)=311.875 | | E(DIHE)=2278.524 E(IMPR)=95.948 E(VDW )=1558.531 E(ELEC)=-22524.405 | | E(HARM)=0.000 E(CDIH)=8.676 E(NCS )=0.000 E(NOE )=19.155 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1.856 E(kin)=5.421 temperature=0.365 | | Etotal =5.926 grad(E)=0.194 E(BOND)=7.870 E(ANGL)=4.794 | | E(DIHE)=1.794 E(IMPR)=1.893 E(VDW )=16.634 E(ELEC)=23.152 | | E(HARM)=0.000 E(CDIH)=0.616 E(NCS )=0.000 E(NOE )=0.829 | | 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)=-17145.365 E(kin)=390.311 temperature=26.246 | | Etotal =-17535.676 grad(E)=8.028 E(BOND)=670.661 E(ANGL)=321.287 | | E(DIHE)=2279.787 E(IMPR)=96.932 E(VDW )=1514.328 E(ELEC)=-22446.303 | | E(HARM)=0.000 E(CDIH)=8.554 E(NCS )=0.000 E(NOE )=19.077 | | E(COUP)=0.000 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)=115.233 E(kin)=29.307 temperature=1.971 | | Etotal =89.161 grad(E)=0.646 E(BOND)=14.789 E(ANGL)=15.876 | | E(DIHE)=2.189 E(IMPR)=3.149 E(VDW )=55.604 E(ELEC)=108.059 | | E(HARM)=0.000 E(CDIH)=0.821 E(NCS )=0.000 E(NOE )=0.969 | | E(COUP)=0.000 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 672158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17186.949 E(kin)=361.381 temperature=24.301 | | Etotal =-17548.330 grad(E)=8.059 E(BOND)=681.497 E(ANGL)=323.895 | | E(DIHE)=2275.621 E(IMPR)=93.759 E(VDW )=1476.940 E(ELEC)=-22427.511 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=19.654 | | E(COUP)=0.000 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)=-17202.777 E(kin)=368.678 temperature=24.792 | | Etotal =-17571.455 grad(E)=7.760 E(BOND)=663.039 E(ANGL)=311.047 | | E(DIHE)=2273.924 E(IMPR)=96.405 E(VDW )=1500.752 E(ELEC)=-22445.140 | | E(HARM)=0.000 E(CDIH)=8.337 E(NCS )=0.000 E(NOE )=20.180 | | 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)=6.079 E(kin)=4.248 temperature=0.286 | | Etotal =8.835 grad(E)=0.134 E(BOND)=8.856 E(ANGL)=4.769 | | E(DIHE)=2.467 E(IMPR)=2.691 E(VDW )=15.899 E(ELEC)=22.496 | | E(HARM)=0.000 E(CDIH)=0.596 E(NCS )=0.000 E(NOE )=0.523 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17159.718 E(kin)=384.903 temperature=25.883 | | Etotal =-17544.621 grad(E)=7.961 E(BOND)=668.756 E(ANGL)=318.727 | | E(DIHE)=2278.321 E(IMPR)=96.800 E(VDW )=1510.934 E(ELEC)=-22446.012 | | E(HARM)=0.000 E(CDIH)=8.500 E(NCS )=0.000 E(NOE )=19.353 | | 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 200 steps ----------------------- | E(kin)+E(total)=102.890 E(kin)=27.137 temperature=1.825 | | Etotal =78.878 grad(E)=0.576 E(BOND)=13.948 E(ANGL)=14.642 | | E(DIHE)=3.400 E(IMPR)=3.049 E(VDW )=49.159 E(ELEC)=94.257 | | E(HARM)=0.000 E(CDIH)=0.776 E(NCS )=0.000 E(NOE )=1.000 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28477 -7.04400 -26.21752 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= 14967 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17548.330 grad(E)=8.059 E(BOND)=681.497 E(ANGL)=323.895 | | E(DIHE)=2275.621 E(IMPR)=93.759 E(VDW )=1476.940 E(ELEC)=-22427.511 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=19.654 | | E(COUP)=0.000 E(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 =-17556.245 grad(E)=7.772 E(BOND)=677.672 E(ANGL)=320.542 | | E(DIHE)=2275.574 E(IMPR)=93.005 E(VDW )=1476.899 E(ELEC)=-22427.379 | | E(HARM)=0.000 E(CDIH)=7.788 E(NCS )=0.000 E(NOE )=19.655 | | 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= 3 ------ stepsize= 0.0001 ----------------------- | Etotal =-17614.489 grad(E)=5.442 E(BOND)=648.067 E(ANGL)=296.341 | | E(DIHE)=2275.194 E(IMPR)=88.233 E(VDW )=1476.627 E(ELEC)=-22426.197 | | E(HARM)=0.000 E(CDIH)=7.586 E(NCS )=0.000 E(NOE )=19.661 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17660.806 grad(E)=4.723 E(BOND)=614.980 E(ANGL)=280.169 | | E(DIHE)=2274.670 E(IMPR)=89.506 E(VDW )=1476.572 E(ELEC)=-22423.850 | | E(HARM)=0.000 E(CDIH)=7.464 E(NCS )=0.000 E(NOE )=19.683 | | E(COUP)=0.000 E(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 =-17674.650 grad(E)=7.429 E(BOND)=592.692 E(ANGL)=275.632 | | E(DIHE)=2273.987 E(IMPR)=102.826 E(VDW )=1476.373 E(ELEC)=-22422.892 | | E(HARM)=0.000 E(CDIH)=7.075 E(NCS )=0.000 E(NOE )=19.656 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17684.334 grad(E)=4.135 E(BOND)=599.130 E(ANGL)=276.691 | | E(DIHE)=2274.228 E(IMPR)=85.611 E(VDW )=1476.401 E(ELEC)=-22423.265 | | E(HARM)=0.000 E(CDIH)=7.207 E(NCS )=0.000 E(NOE )=19.664 | | E(COUP)=0.000 E(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 =-17710.991 grad(E)=2.384 E(BOND)=586.102 E(ANGL)=269.144 | | E(DIHE)=2273.677 E(IMPR)=81.267 E(VDW )=1476.020 E(ELEC)=-22423.848 | | E(HARM)=0.000 E(CDIH)=7.021 E(NCS )=0.000 E(NOE )=19.626 | | E(COUP)=0.000 E(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 =-17718.890 grad(E)=2.552 E(BOND)=582.424 E(ANGL)=265.718 | | E(DIHE)=2273.244 E(IMPR)=81.757 E(VDW )=1475.838 E(ELEC)=-22424.398 | | E(HARM)=0.000 E(CDIH)=6.923 E(NCS )=0.000 E(NOE )=19.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0003 ----------------------- | Etotal =-17728.240 grad(E)=3.837 E(BOND)=577.615 E(ANGL)=260.995 | | E(DIHE)=2273.267 E(IMPR)=85.023 E(VDW )=1475.012 E(ELEC)=-22427.246 | | E(HARM)=0.000 E(CDIH)=7.518 E(NCS )=0.000 E(NOE )=19.575 | | 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= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17729.095 grad(E)=2.921 E(BOND)=578.244 E(ANGL)=261.737 | | E(DIHE)=2273.251 E(IMPR)=82.150 E(VDW )=1475.181 E(ELEC)=-22426.606 | | E(HARM)=0.000 E(CDIH)=7.367 E(NCS )=0.000 E(NOE )=19.580 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17741.469 grad(E)=2.253 E(BOND)=574.452 E(ANGL)=258.442 | | E(DIHE)=2273.408 E(IMPR)=80.526 E(VDW )=1474.378 E(ELEC)=-22430.091 | | E(HARM)=0.000 E(CDIH)=7.867 E(NCS )=0.000 E(NOE )=19.549 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0000 ----------------------- | Etotal =-17742.053 grad(E)=2.749 E(BOND)=574.099 E(ANGL)=257.967 | | E(DIHE)=2273.461 E(IMPR)=81.691 E(VDW )=1474.193 E(ELEC)=-22431.030 | | E(HARM)=0.000 E(CDIH)=8.021 E(NCS )=0.000 E(NOE )=19.544 | | E(COUP)=0.000 E(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 =-17756.224 grad(E)=2.212 E(BOND)=570.759 E(ANGL)=254.959 | | E(DIHE)=2272.958 E(IMPR)=80.505 E(VDW )=1473.576 E(ELEC)=-22436.299 | | E(HARM)=0.000 E(CDIH)=7.806 E(NCS )=0.000 E(NOE )=19.512 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0001 ----------------------- | Etotal =-17757.054 grad(E)=2.765 E(BOND)=570.591 E(ANGL)=254.595 | | E(DIHE)=2272.822 E(IMPR)=82.131 E(VDW )=1473.456 E(ELEC)=-22437.912 | | E(HARM)=0.000 E(CDIH)=7.754 E(NCS )=0.000 E(NOE )=19.509 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-17766.158 grad(E)=3.344 E(BOND)=571.061 E(ANGL)=252.912 | | E(DIHE)=2271.704 E(IMPR)=85.280 E(VDW )=1472.628 E(ELEC)=-22446.865 | | E(HARM)=0.000 E(CDIH)=7.603 E(NCS )=0.000 E(NOE )=19.519 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-17767.820 grad(E)=2.272 E(BOND)=570.081 E(ANGL)=252.846 | | E(DIHE)=2272.004 E(IMPR)=81.681 E(VDW )=1472.786 E(ELEC)=-22444.351 | | E(HARM)=0.000 E(CDIH)=7.624 E(NCS )=0.000 E(NOE )=19.509 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-17779.163 grad(E)=1.693 E(BOND)=570.057 E(ANGL)=250.198 | | E(DIHE)=2272.031 E(IMPR)=79.837 E(VDW )=1472.016 E(ELEC)=-22450.759 | | E(HARM)=0.000 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=19.533 | | E(COUP)=0.000 E(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 =-17784.345 grad(E)=2.540 E(BOND)=572.973 E(ANGL)=248.744 | | E(DIHE)=2272.146 E(IMPR)=81.300 E(VDW )=1471.352 E(ELEC)=-22458.874 | | E(HARM)=0.000 E(CDIH)=8.420 E(NCS )=0.000 E(NOE )=19.595 | | E(COUP)=0.000 E(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 =-17797.418 grad(E)=3.451 E(BOND)=576.216 E(ANGL)=247.397 | | E(DIHE)=2271.007 E(IMPR)=85.577 E(VDW )=1470.868 E(ELEC)=-22476.385 | | E(HARM)=0.000 E(CDIH)=8.142 E(NCS )=0.000 E(NOE )=19.761 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-17798.015 grad(E)=2.821 E(BOND)=574.981 E(ANGL)=247.147 | | E(DIHE)=2271.181 E(IMPR)=83.287 E(VDW )=1470.858 E(ELEC)=-22473.368 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=19.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-17806.195 grad(E)=3.308 E(BOND)=579.333 E(ANGL)=246.907 | | E(DIHE)=2270.554 E(IMPR)=86.425 E(VDW )=1470.825 E(ELEC)=-22488.006 | | E(HARM)=0.000 E(CDIH)=7.857 E(NCS )=0.000 E(NOE )=19.908 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-17807.769 grad(E)=2.217 E(BOND)=577.224 E(ANGL)=246.581 | | E(DIHE)=2270.717 E(IMPR)=83.021 E(VDW )=1470.734 E(ELEC)=-22483.822 | | E(HARM)=0.000 E(CDIH)=7.927 E(NCS )=0.000 E(NOE )=19.849 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17816.101 grad(E)=1.301 E(BOND)=577.614 E(ANGL)=244.997 | | E(DIHE)=2270.958 E(IMPR)=81.221 E(VDW )=1470.540 E(ELEC)=-22489.392 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=19.925 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17817.536 grad(E)=1.597 E(BOND)=579.160 E(ANGL)=244.676 | | E(DIHE)=2271.142 E(IMPR)=81.695 E(VDW )=1470.533 E(ELEC)=-22492.845 | | E(HARM)=0.000 E(CDIH)=8.125 E(NCS )=0.000 E(NOE )=19.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-17824.028 grad(E)=1.499 E(BOND)=578.598 E(ANGL)=243.418 | | E(DIHE)=2271.092 E(IMPR)=80.941 E(VDW )=1470.149 E(ELEC)=-22496.486 | | E(HARM)=0.000 E(CDIH)=8.279 E(NCS )=0.000 E(NOE )=19.982 | | E(COUP)=0.000 E(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 =-17824.582 grad(E)=1.989 E(BOND)=578.931 E(ANGL)=243.265 | | E(DIHE)=2271.091 E(IMPR)=81.644 E(VDW )=1470.050 E(ELEC)=-22497.901 | | E(HARM)=0.000 E(CDIH)=8.354 E(NCS )=0.000 E(NOE )=19.985 | | 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= 27 ------ stepsize= 0.0002 ----------------------- | Etotal =-17829.293 grad(E)=2.871 E(BOND)=578.728 E(ANGL)=242.853 | | E(DIHE)=2270.952 E(IMPR)=83.692 E(VDW )=1469.730 E(ELEC)=-22503.217 | | E(HARM)=0.000 E(CDIH)=8.033 E(NCS )=0.000 E(NOE )=19.937 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= -0.0001 ----------------------- | Etotal =-17829.875 grad(E)=2.099 E(BOND)=578.544 E(ANGL)=242.778 | | E(DIHE)=2270.979 E(IMPR)=81.894 E(VDW )=1469.773 E(ELEC)=-22501.897 | | E(HARM)=0.000 E(CDIH)=8.108 E(NCS )=0.000 E(NOE )=19.947 | | 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= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-17837.296 grad(E)=1.409 E(BOND)=577.333 E(ANGL)=242.728 | | E(DIHE)=2270.937 E(IMPR)=80.723 E(VDW )=1469.510 E(ELEC)=-22506.131 | | E(HARM)=0.000 E(CDIH)=7.728 E(NCS )=0.000 E(NOE )=19.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-17838.728 grad(E)=1.886 E(BOND)=577.499 E(ANGL)=243.406 | | E(DIHE)=2270.934 E(IMPR)=81.581 E(VDW )=1469.468 E(ELEC)=-22508.970 | | E(HARM)=0.000 E(CDIH)=7.519 E(NCS )=0.000 E(NOE )=19.835 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17843.355 grad(E)=2.479 E(BOND)=576.070 E(ANGL)=243.313 | | E(DIHE)=2270.884 E(IMPR)=82.776 E(VDW )=1469.740 E(ELEC)=-22513.794 | | E(HARM)=0.000 E(CDIH)=7.915 E(NCS )=0.000 E(NOE )=19.741 | | 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= 32 ------ stepsize= -0.0001 ----------------------- | Etotal =-17844.016 grad(E)=1.764 E(BOND)=576.094 E(ANGL)=243.121 | | E(DIHE)=2270.890 E(IMPR)=81.226 E(VDW )=1469.624 E(ELEC)=-22512.538 | | E(HARM)=0.000 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=19.763 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-17849.110 grad(E)=1.238 E(BOND)=574.935 E(ANGL)=242.121 | | E(DIHE)=2270.820 E(IMPR)=80.223 E(VDW )=1470.029 E(ELEC)=-22515.188 | | E(HARM)=0.000 E(CDIH)=8.269 E(NCS )=0.000 E(NOE )=19.681 | | 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= 34 ------ stepsize= 0.0000 ----------------------- | Etotal =-17849.165 grad(E)=1.365 E(BOND)=574.969 E(ANGL)=242.098 | | E(DIHE)=2270.816 E(IMPR)=80.355 E(VDW )=1470.089 E(ELEC)=-22515.492 | | E(HARM)=0.000 E(CDIH)=8.328 E(NCS )=0.000 E(NOE )=19.672 | | 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= 35 ------ stepsize= 0.0002 ----------------------- | Etotal =-17852.955 grad(E)=1.379 E(BOND)=574.059 E(ANGL)=241.164 | | E(DIHE)=2270.898 E(IMPR)=80.262 E(VDW )=1470.571 E(ELEC)=-22517.530 | | E(HARM)=0.000 E(CDIH)=8.024 E(NCS )=0.000 E(NOE )=19.598 | | E(COUP)=0.000 E(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 =-17853.161 grad(E)=1.739 E(BOND)=573.959 E(ANGL)=241.007 | | E(DIHE)=2270.929 E(IMPR)=80.815 E(VDW )=1470.731 E(ELEC)=-22518.126 | | E(HARM)=0.000 E(CDIH)=7.946 E(NCS )=0.000 E(NOE )=19.577 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-17857.972 grad(E)=1.370 E(BOND)=573.944 E(ANGL)=240.057 | | E(DIHE)=2270.955 E(IMPR)=80.328 E(VDW )=1471.763 E(ELEC)=-22522.134 | | E(HARM)=0.000 E(CDIH)=7.646 E(NCS )=0.000 E(NOE )=19.469 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-17858.180 grad(E)=1.661 E(BOND)=574.169 E(ANGL)=239.977 | | E(DIHE)=2270.968 E(IMPR)=80.782 E(VDW )=1472.056 E(ELEC)=-22523.155 | | E(HARM)=0.000 E(CDIH)=7.580 E(NCS )=0.000 E(NOE )=19.444 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-17863.345 grad(E)=1.430 E(BOND)=574.915 E(ANGL)=239.804 | | E(DIHE)=2271.166 E(IMPR)=79.720 E(VDW )=1473.893 E(ELEC)=-22530.010 | | E(HARM)=0.000 E(CDIH)=7.836 E(NCS )=0.000 E(NOE )=19.331 | | E(COUP)=0.000 E(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 =-17863.430 grad(E)=1.620 E(BOND)=575.161 E(ANGL)=239.888 | | E(DIHE)=2271.201 E(IMPR)=79.945 E(VDW )=1474.181 E(ELEC)=-22531.004 | | E(HARM)=0.000 E(CDIH)=7.882 E(NCS )=0.000 E(NOE )=19.317 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17866.946 grad(E)=2.247 E(BOND)=576.419 E(ANGL)=240.122 | | E(DIHE)=2271.540 E(IMPR)=80.406 E(VDW )=1476.475 E(ELEC)=-22539.428 | | E(HARM)=0.000 E(CDIH)=8.277 E(NCS )=0.000 E(NOE )=19.243 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 42 ------ stepsize= -0.0001 ----------------------- | Etotal =-17867.284 grad(E)=1.693 E(BOND)=575.923 E(ANGL)=239.927 | | E(DIHE)=2271.459 E(IMPR)=79.559 E(VDW )=1475.922 E(ELEC)=-22537.508 | | E(HARM)=0.000 E(CDIH)=8.176 E(NCS )=0.000 E(NOE )=19.258 | | E(COUP)=0.000 E(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 =-17871.659 grad(E)=1.215 E(BOND)=576.822 E(ANGL)=239.746 | | E(DIHE)=2271.659 E(IMPR)=79.122 E(VDW )=1477.674 E(ELEC)=-22543.948 | | E(HARM)=0.000 E(CDIH)=8.045 E(NCS )=0.000 E(NOE )=19.220 | | E(COUP)=0.000 E(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 =-17871.741 grad(E)=1.379 E(BOND)=577.109 E(ANGL)=239.804 | | E(DIHE)=2271.695 E(IMPR)=79.393 E(VDW )=1477.966 E(ELEC)=-22544.951 | | E(HARM)=0.000 E(CDIH)=8.027 E(NCS )=0.000 E(NOE )=19.216 | | 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= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-17875.610 grad(E)=1.159 E(BOND)=577.221 E(ANGL)=238.709 | | E(DIHE)=2271.697 E(IMPR)=79.469 E(VDW )=1479.323 E(ELEC)=-22549.000 | | E(HARM)=0.000 E(CDIH)=7.784 E(NCS )=0.000 E(NOE )=19.189 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 46 ------ stepsize= 0.0001 ----------------------- | Etotal =-17876.011 grad(E)=1.556 E(BOND)=577.638 E(ANGL)=238.432 | | E(DIHE)=2271.704 E(IMPR)=80.156 E(VDW )=1479.962 E(ELEC)=-22550.782 | | E(HARM)=0.000 E(CDIH)=7.700 E(NCS )=0.000 E(NOE )=19.179 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-17878.619 grad(E)=1.893 E(BOND)=578.766 E(ANGL)=237.138 | | E(DIHE)=2271.585 E(IMPR)=80.964 E(VDW )=1482.302 E(ELEC)=-22556.421 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=19.127 | | E(COUP)=0.000 E(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 =-17879.085 grad(E)=1.291 E(BOND)=578.218 E(ANGL)=237.355 | | E(DIHE)=2271.612 E(IMPR)=79.964 E(VDW )=1481.619 E(ELEC)=-22554.846 | | E(HARM)=0.000 E(CDIH)=7.853 E(NCS )=0.000 E(NOE )=19.141 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-17882.052 grad(E)=0.852 E(BOND)=578.455 E(ANGL)=236.773 | | E(DIHE)=2271.661 E(IMPR)=79.210 E(VDW )=1482.731 E(ELEC)=-22558.163 | | E(HARM)=0.000 E(CDIH)=8.186 E(NCS )=0.000 E(NOE )=19.095 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-17882.640 grad(E)=1.128 E(BOND)=579.033 E(ANGL)=236.669 | | E(DIHE)=2271.705 E(IMPR)=79.314 E(VDW )=1483.534 E(ELEC)=-22560.428 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=19.067 | | 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= 51 ------ stepsize= 0.0003 ----------------------- | Etotal =-17885.785 grad(E)=1.166 E(BOND)=578.981 E(ANGL)=236.970 | | E(DIHE)=2271.438 E(IMPR)=79.632 E(VDW )=1484.844 E(ELEC)=-22564.685 | | E(HARM)=0.000 E(CDIH)=8.003 E(NCS )=0.000 E(NOE )=19.033 | | E(COUP)=0.000 E(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 =-17885.863 grad(E)=1.365 E(BOND)=579.093 E(ANGL)=237.109 | | E(DIHE)=2271.393 E(IMPR)=79.956 E(VDW )=1485.100 E(ELEC)=-22565.469 | | E(HARM)=0.000 E(CDIH)=7.928 E(NCS )=0.000 E(NOE )=19.027 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-17889.030 grad(E)=1.348 E(BOND)=578.443 E(ANGL)=237.410 | | E(DIHE)=2271.528 E(IMPR)=79.822 E(VDW )=1486.589 E(ELEC)=-22569.555 | | E(HARM)=0.000 E(CDIH)=7.712 E(NCS )=0.000 E(NOE )=19.021 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 54 ------ stepsize= 0.0000 ----------------------- | Etotal =-17889.031 grad(E)=1.324 E(BOND)=578.442 E(ANGL)=237.397 | | E(DIHE)=2271.526 E(IMPR)=79.791 E(VDW )=1486.562 E(ELEC)=-22569.485 | | E(HARM)=0.000 E(CDIH)=7.715 E(NCS )=0.000 E(NOE )=19.021 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0002 ----------------------- | Etotal =-17892.092 grad(E)=1.241 E(BOND)=576.878 E(ANGL)=236.636 | | E(DIHE)=2271.801 E(IMPR)=79.411 E(VDW )=1487.842 E(ELEC)=-22571.873 | | E(HARM)=0.000 E(CDIH)=8.191 E(NCS )=0.000 E(NOE )=19.023 | | 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= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-17892.094 grad(E)=1.275 E(BOND)=576.855 E(ANGL)=236.628 | | E(DIHE)=2271.809 E(IMPR)=79.445 E(VDW )=1487.880 E(ELEC)=-22571.940 | | E(HARM)=0.000 E(CDIH)=8.206 E(NCS )=0.000 E(NOE )=19.023 | | 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= 57 ------ stepsize= 0.0002 ----------------------- | Etotal =-17893.678 grad(E)=1.723 E(BOND)=575.465 E(ANGL)=235.861 | | E(DIHE)=2271.837 E(IMPR)=80.084 E(VDW )=1489.371 E(ELEC)=-22573.859 | | E(HARM)=0.000 E(CDIH)=8.547 E(NCS )=0.000 E(NOE )=19.017 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-17894.064 grad(E)=1.128 E(BOND)=575.747 E(ANGL)=235.998 | | E(DIHE)=2271.825 E(IMPR)=79.289 E(VDW )=1488.897 E(ELEC)=-22573.272 | | E(HARM)=0.000 E(CDIH)=8.435 E(NCS )=0.000 E(NOE )=19.017 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17896.107 grad(E)=0.737 E(BOND)=575.141 E(ANGL)=235.850 | | E(DIHE)=2271.736 E(IMPR)=79.142 E(VDW )=1489.782 E(ELEC)=-22574.920 | | E(HARM)=0.000 E(CDIH)=8.155 E(NCS )=0.000 E(NOE )=19.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 60 ------ stepsize= 0.0001 ----------------------- | Etotal =-17896.349 grad(E)=0.948 E(BOND)=575.053 E(ANGL)=235.914 | | E(DIHE)=2271.700 E(IMPR)=79.438 E(VDW )=1490.227 E(ELEC)=-22575.715 | | E(HARM)=0.000 E(CDIH)=8.030 E(NCS )=0.000 E(NOE )=19.004 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-17898.238 grad(E)=1.002 E(BOND)=575.355 E(ANGL)=236.299 | | E(DIHE)=2271.702 E(IMPR)=79.364 E(VDW )=1491.228 E(ELEC)=-22578.938 | | E(HARM)=0.000 E(CDIH)=7.724 E(NCS )=0.000 E(NOE )=19.027 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 62 ------ stepsize= 0.0000 ----------------------- | Etotal =-17898.294 grad(E)=1.190 E(BOND)=575.492 E(ANGL)=236.423 | | E(DIHE)=2271.705 E(IMPR)=79.544 E(VDW )=1491.439 E(ELEC)=-22579.594 | | E(HARM)=0.000 E(CDIH)=7.666 E(NCS )=0.000 E(NOE )=19.032 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17900.319 grad(E)=1.015 E(BOND)=576.403 E(ANGL)=236.584 | | E(DIHE)=2271.820 E(IMPR)=79.142 E(VDW )=1492.742 E(ELEC)=-22583.750 | | E(HARM)=0.000 E(CDIH)=7.660 E(NCS )=0.000 E(NOE )=19.081 | | E(COUP)=0.000 E(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 =-17900.322 grad(E)=1.057 E(BOND)=576.459 E(ANGL)=236.602 | | E(DIHE)=2271.825 E(IMPR)=79.177 E(VDW )=1492.800 E(ELEC)=-22583.929 | | E(HARM)=0.000 E(CDIH)=7.661 E(NCS )=0.000 E(NOE )=19.083 | | 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= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-17902.636 grad(E)=0.724 E(BOND)=576.646 E(ANGL)=236.006 | | E(DIHE)=2271.789 E(IMPR)=78.601 E(VDW )=1494.040 E(ELEC)=-22586.755 | | E(HARM)=0.000 E(CDIH)=7.912 E(NCS )=0.000 E(NOE )=19.124 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0002 ----------------------- | Etotal =-17903.213 grad(E)=0.992 E(BOND)=577.184 E(ANGL)=235.805 | | E(DIHE)=2271.776 E(IMPR)=78.655 E(VDW )=1495.086 E(ELEC)=-22589.032 | | E(HARM)=0.000 E(CDIH)=8.152 E(NCS )=0.000 E(NOE )=19.159 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 67 ------ stepsize= 0.0003 ----------------------- | Etotal =-17905.005 grad(E)=1.434 E(BOND)=577.483 E(ANGL)=236.186 | | E(DIHE)=2271.369 E(IMPR)=79.182 E(VDW )=1497.419 E(ELEC)=-22593.330 | | E(HARM)=0.000 E(CDIH)=7.491 E(NCS )=0.000 E(NOE )=19.195 | | E(COUP)=0.000 E(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 =-17905.178 grad(E)=1.082 E(BOND)=577.271 E(ANGL)=236.009 | | E(DIHE)=2271.457 E(IMPR)=78.752 E(VDW )=1496.871 E(ELEC)=-22592.347 | | E(HARM)=0.000 E(CDIH)=7.623 E(NCS )=0.000 E(NOE )=19.186 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17906.752 grad(E)=1.214 E(BOND)=578.097 E(ANGL)=236.529 | | E(DIHE)=2271.109 E(IMPR)=78.806 E(VDW )=1498.754 E(ELEC)=-22596.575 | | E(HARM)=0.000 E(CDIH)=7.337 E(NCS )=0.000 E(NOE )=19.191 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-17906.817 grad(E)=0.997 E(BOND)=577.894 E(ANGL)=236.401 | | E(DIHE)=2271.164 E(IMPR)=78.594 E(VDW )=1498.435 E(ELEC)=-22595.874 | | E(HARM)=0.000 E(CDIH)=7.379 E(NCS )=0.000 E(NOE )=19.190 | | E(COUP)=0.000 E(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 =-17908.517 grad(E)=0.874 E(BOND)=578.608 E(ANGL)=236.293 | | E(DIHE)=2271.134 E(IMPR)=78.287 E(VDW )=1499.843 E(ELEC)=-22599.541 | | E(HARM)=0.000 E(CDIH)=7.676 E(NCS )=0.000 E(NOE )=19.184 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17908.602 grad(E)=1.082 E(BOND)=578.892 E(ANGL)=236.321 | | E(DIHE)=2271.130 E(IMPR)=78.419 E(VDW )=1500.244 E(ELEC)=-22600.559 | | E(HARM)=0.000 E(CDIH)=7.768 E(NCS )=0.000 E(NOE )=19.183 | | E(COUP)=0.000 E(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 =-17910.233 grad(E)=0.991 E(BOND)=579.942 E(ANGL)=236.195 | | E(DIHE)=2271.262 E(IMPR)=77.938 E(VDW )=1502.168 E(ELEC)=-22605.120 | | E(HARM)=0.000 E(CDIH)=8.220 E(NCS )=0.000 E(NOE )=19.162 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-17910.245 grad(E)=0.908 E(BOND)=579.830 E(ANGL)=236.186 | | E(DIHE)=2271.251 E(IMPR)=77.890 E(VDW )=1502.012 E(ELEC)=-22604.759 | | E(HARM)=0.000 E(CDIH)=8.181 E(NCS )=0.000 E(NOE )=19.163 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17911.912 grad(E)=0.629 E(BOND)=579.666 E(ANGL)=236.021 | | E(DIHE)=2271.118 E(IMPR)=77.884 E(VDW )=1503.304 E(ELEC)=-22606.918 | | E(HARM)=0.000 E(CDIH)=7.882 E(NCS )=0.000 E(NOE )=19.132 | | 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= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-17912.318 grad(E)=0.866 E(BOND)=579.834 E(ANGL)=236.066 | | E(DIHE)=2271.026 E(IMPR)=78.238 E(VDW )=1504.360 E(ELEC)=-22608.628 | | E(HARM)=0.000 E(CDIH)=7.678 E(NCS )=0.000 E(NOE )=19.108 | | 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= 77 ------ stepsize= 0.0003 ----------------------- | Etotal =-17913.923 grad(E)=1.178 E(BOND)=578.567 E(ANGL)=235.891 | | E(DIHE)=2271.134 E(IMPR)=78.299 E(VDW )=1506.577 E(ELEC)=-22611.116 | | E(HARM)=0.000 E(CDIH)=7.653 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 | ------------------------------------------------------------------------------- --------------- cycle= 78 ------ stepsize= 0.0000 ----------------------- | Etotal =-17913.961 grad(E)=1.016 E(BOND)=578.679 E(ANGL)=235.877 | | E(DIHE)=2271.117 E(IMPR)=78.144 E(VDW )=1506.278 E(ELEC)=-22610.789 | | E(HARM)=0.000 E(CDIH)=7.655 E(NCS )=0.000 E(NOE )=19.077 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17915.315 grad(E)=1.020 E(BOND)=577.925 E(ANGL)=236.045 | | E(DIHE)=2271.311 E(IMPR)=77.718 E(VDW )=1508.222 E(ELEC)=-22613.542 | | E(HARM)=0.000 E(CDIH)=7.939 E(NCS )=0.000 E(NOE )=19.068 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-17915.358 grad(E)=0.855 E(BOND)=577.987 E(ANGL)=235.985 | | E(DIHE)=2271.280 E(IMPR)=77.633 E(VDW )=1507.925 E(ELEC)=-22613.131 | | E(HARM)=0.000 E(CDIH)=7.893 E(NCS )=0.000 E(NOE )=19.069 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-17916.679 grad(E)=0.623 E(BOND)=577.867 E(ANGL)=236.351 | | E(DIHE)=2271.205 E(IMPR)=77.382 E(VDW )=1509.007 E(ELEC)=-22615.551 | | E(HARM)=0.000 E(CDIH)=7.986 E(NCS )=0.000 E(NOE )=19.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-17916.840 grad(E)=0.830 E(BOND)=577.930 E(ANGL)=236.609 | | E(DIHE)=2271.174 E(IMPR)=77.518 E(VDW )=1509.549 E(ELEC)=-22616.734 | | E(HARM)=0.000 E(CDIH)=8.036 E(NCS )=0.000 E(NOE )=19.078 | | 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= 83 ------ stepsize= 0.0003 ----------------------- | Etotal =-17917.810 grad(E)=1.229 E(BOND)=578.116 E(ANGL)=237.474 | | E(DIHE)=2271.171 E(IMPR)=77.886 E(VDW )=1511.183 E(ELEC)=-22620.396 | | E(HARM)=0.000 E(CDIH)=7.695 E(NCS )=0.000 E(NOE )=19.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 84 ------ stepsize= -0.0001 ----------------------- | Etotal =-17917.909 grad(E)=0.922 E(BOND)=578.017 E(ANGL)=237.230 | | E(DIHE)=2271.170 E(IMPR)=77.586 E(VDW )=1510.796 E(ELEC)=-22619.543 | | E(HARM)=0.000 E(CDIH)=7.770 E(NCS )=0.000 E(NOE )=19.065 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-17919.146 grad(E)=0.686 E(BOND)=578.067 E(ANGL)=237.513 | | E(DIHE)=2271.280 E(IMPR)=77.414 E(VDW )=1512.114 E(ELEC)=-22622.116 | | E(HARM)=0.000 E(CDIH)=7.552 E(NCS )=0.000 E(NOE )=19.030 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17919.177 grad(E)=0.794 E(BOND)=578.122 E(ANGL)=237.592 | | E(DIHE)=2271.302 E(IMPR)=77.496 E(VDW )=1512.361 E(ELEC)=-22622.590 | | E(HARM)=0.000 E(CDIH)=7.515 E(NCS )=0.000 E(NOE )=19.024 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17920.488 grad(E)=0.621 E(BOND)=577.805 E(ANGL)=237.013 | | E(DIHE)=2271.367 E(IMPR)=77.165 E(VDW )=1513.682 E(ELEC)=-22624.276 | | E(HARM)=0.000 E(CDIH)=7.759 E(NCS )=0.000 E(NOE )=18.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-17920.724 grad(E)=0.883 E(BOND)=577.761 E(ANGL)=236.755 | | E(DIHE)=2271.414 E(IMPR)=77.239 E(VDW )=1514.546 E(ELEC)=-22625.353 | | E(HARM)=0.000 E(CDIH)=7.935 E(NCS )=0.000 E(NOE )=18.979 | | 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= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-17921.644 grad(E)=1.271 E(BOND)=577.921 E(ANGL)=236.398 | | E(DIHE)=2271.469 E(IMPR)=77.455 E(VDW )=1516.803 E(ELEC)=-22628.797 | | E(HARM)=0.000 E(CDIH)=8.160 E(NCS )=0.000 E(NOE )=18.947 | | 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= 90 ------ stepsize= -0.0001 ----------------------- | Etotal =-17921.826 grad(E)=0.867 E(BOND)=577.806 E(ANGL)=236.451 | | E(DIHE)=2271.450 E(IMPR)=77.082 E(VDW )=1516.143 E(ELEC)=-22627.805 | | E(HARM)=0.000 E(CDIH)=8.092 E(NCS )=0.000 E(NOE )=18.956 | | 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= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-17923.194 grad(E)=0.578 E(BOND)=578.352 E(ANGL)=236.505 | | E(DIHE)=2271.402 E(IMPR)=77.257 E(VDW )=1517.614 E(ELEC)=-22631.124 | | E(HARM)=0.000 E(CDIH)=7.880 E(NCS )=0.000 E(NOE )=18.920 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0001 ----------------------- | Etotal =-17923.327 grad(E)=0.734 E(BOND)=578.707 E(ANGL)=236.616 | | E(DIHE)=2271.385 E(IMPR)=77.532 E(VDW )=1518.250 E(ELEC)=-22632.524 | | E(HARM)=0.000 E(CDIH)=7.800 E(NCS )=0.000 E(NOE )=18.906 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-17924.463 grad(E)=0.790 E(BOND)=579.415 E(ANGL)=236.741 | | E(DIHE)=2271.376 E(IMPR)=77.838 E(VDW )=1519.827 E(ELEC)=-22636.252 | | E(HARM)=0.000 E(CDIH)=7.776 E(NCS )=0.000 E(NOE )=18.816 | | 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= 94 ------ stepsize= 0.0000 ----------------------- | Etotal =-17924.466 grad(E)=0.832 E(BOND)=579.466 E(ANGL)=236.756 | | E(DIHE)=2271.376 E(IMPR)=77.889 E(VDW )=1519.913 E(ELEC)=-22636.453 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=18.812 | | 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= 95 ------ stepsize= 0.0002 ----------------------- | Etotal =-17925.583 grad(E)=0.738 E(BOND)=580.076 E(ANGL)=236.752 | | E(DIHE)=2271.451 E(IMPR)=77.872 E(VDW )=1521.647 E(ELEC)=-22640.005 | | E(HARM)=0.000 E(CDIH)=7.919 E(NCS )=0.000 E(NOE )=18.705 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0000 ----------------------- | Etotal =-17925.584 grad(E)=0.725 E(BOND)=580.059 E(ANGL)=236.750 | | E(DIHE)=2271.449 E(IMPR)=77.861 E(VDW )=1521.614 E(ELEC)=-22639.940 | | E(HARM)=0.000 E(CDIH)=7.916 E(NCS )=0.000 E(NOE )=18.706 | | E(COUP)=0.000 E(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 =-17926.655 grad(E)=0.682 E(BOND)=579.867 E(ANGL)=236.565 | | E(DIHE)=2271.503 E(IMPR)=77.805 E(VDW )=1522.910 E(ELEC)=-22641.864 | | E(HARM)=0.000 E(CDIH)=7.894 E(NCS )=0.000 E(NOE )=18.665 | | 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= 98 ------ stepsize= 0.0001 ----------------------- | Etotal =-17926.731 grad(E)=0.884 E(BOND)=579.869 E(ANGL)=236.548 | | E(DIHE)=2271.526 E(IMPR)=77.951 E(VDW )=1523.368 E(ELEC)=-22642.531 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=18.650 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-17927.635 grad(E)=0.964 E(BOND)=579.752 E(ANGL)=236.558 | | E(DIHE)=2271.621 E(IMPR)=78.061 E(VDW )=1525.164 E(ELEC)=-22645.151 | | E(HARM)=0.000 E(CDIH)=7.726 E(NCS )=0.000 E(NOE )=18.634 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-17927.678 grad(E)=0.780 E(BOND)=579.739 E(ANGL)=236.533 | | E(DIHE)=2271.603 E(IMPR)=77.904 E(VDW )=1524.845 E(ELEC)=-22644.693 | | E(HARM)=0.000 E(CDIH)=7.754 E(NCS )=0.000 E(NOE )=18.637 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 101 ------ stepsize= 0.0002 ----------------------- | Etotal =-17928.731 grad(E)=0.532 E(BOND)=579.696 E(ANGL)=236.570 | | E(DIHE)=2271.686 E(IMPR)=77.710 E(VDW )=1526.065 E(ELEC)=-22646.790 | | E(HARM)=0.000 E(CDIH)=7.683 E(NCS )=0.000 E(NOE )=18.648 | | 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= 102 ------ stepsize= 0.0001 ----------------------- | Etotal =-17928.968 grad(E)=0.724 E(BOND)=579.810 E(ANGL)=236.690 | | E(DIHE)=2271.760 E(IMPR)=77.842 E(VDW )=1526.994 E(ELEC)=-22648.355 | | E(HARM)=0.000 E(CDIH)=7.635 E(NCS )=0.000 E(NOE )=18.657 | | 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= 103 ------ stepsize= 0.0003 ----------------------- | Etotal =-17930.215 grad(E)=0.657 E(BOND)=580.039 E(ANGL)=237.017 | | E(DIHE)=2271.746 E(IMPR)=77.521 E(VDW )=1528.904 E(ELEC)=-22651.975 | | E(HARM)=0.000 E(CDIH)=7.865 E(NCS )=0.000 E(NOE )=18.669 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-17930.233 grad(E)=0.741 E(BOND)=580.113 E(ANGL)=237.091 | | E(DIHE)=2271.747 E(IMPR)=77.549 E(VDW )=1529.174 E(ELEC)=-22652.478 | | E(HARM)=0.000 E(CDIH)=7.899 E(NCS )=0.000 E(NOE )=18.671 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0003 ----------------------- | Etotal =-17930.679 grad(E)=1.353 E(BOND)=580.253 E(ANGL)=237.132 | | E(DIHE)=2271.589 E(IMPR)=78.138 E(VDW )=1531.587 E(ELEC)=-22656.085 | | E(HARM)=0.000 E(CDIH)=8.017 E(NCS )=0.000 E(NOE )=18.689 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 106 ------ stepsize= -0.0001 ----------------------- | Etotal =-17931.002 grad(E)=0.768 E(BOND)=580.120 E(ANGL)=237.070 | | E(DIHE)=2271.648 E(IMPR)=77.549 E(VDW )=1530.631 E(ELEC)=-22654.670 | | E(HARM)=0.000 E(CDIH)=7.969 E(NCS )=0.000 E(NOE )=18.682 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-17931.986 grad(E)=0.514 E(BOND)=579.919 E(ANGL)=236.829 | | E(DIHE)=2271.636 E(IMPR)=77.411 E(VDW )=1532.126 E(ELEC)=-22656.528 | | E(HARM)=0.000 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=18.698 | | 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= 108 ------ stepsize= 0.0001 ----------------------- | Etotal =-17932.070 grad(E)=0.647 E(BOND)=579.926 E(ANGL)=236.789 | | E(DIHE)=2271.635 E(IMPR)=77.500 E(VDW )=1532.716 E(ELEC)=-22657.252 | | E(HARM)=0.000 E(CDIH)=7.910 E(NCS )=0.000 E(NOE )=18.705 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-17932.967 grad(E)=0.702 E(BOND)=579.592 E(ANGL)=236.539 | | E(DIHE)=2271.666 E(IMPR)=77.429 E(VDW )=1534.245 E(ELEC)=-22659.092 | | E(HARM)=0.000 E(CDIH)=7.926 E(NCS )=0.000 E(NOE )=18.727 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-17932.997 grad(E)=0.846 E(BOND)=579.556 E(ANGL)=236.507 | | E(DIHE)=2271.674 E(IMPR)=77.514 E(VDW )=1534.588 E(ELEC)=-22659.499 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=18.733 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-17933.922 grad(E)=0.683 E(BOND)=579.669 E(ANGL)=236.455 | | E(DIHE)=2271.579 E(IMPR)=77.369 E(VDW )=1536.479 E(ELEC)=-22662.184 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=18.758 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17933.922 grad(E)=0.681 E(BOND)=579.667 E(ANGL)=236.454 | | E(DIHE)=2271.579 E(IMPR)=77.368 E(VDW )=1536.472 E(ELEC)=-22662.175 | | E(HARM)=0.000 E(CDIH)=7.954 E(NCS )=0.000 E(NOE )=18.758 | | E(COUP)=0.000 E(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 =-17934.721 grad(E)=0.558 E(BOND)=580.059 E(ANGL)=236.520 | | E(DIHE)=2271.517 E(IMPR)=77.341 E(VDW )=1537.702 E(ELEC)=-22664.522 | | E(HARM)=0.000 E(CDIH)=7.892 E(NCS )=0.000 E(NOE )=18.769 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17934.824 grad(E)=0.768 E(BOND)=580.324 E(ANGL)=236.598 | | E(DIHE)=2271.489 E(IMPR)=77.512 E(VDW )=1538.338 E(ELEC)=-22665.723 | | E(HARM)=0.000 E(CDIH)=7.862 E(NCS )=0.000 E(NOE )=18.775 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-17935.781 grad(E)=0.619 E(BOND)=581.126 E(ANGL)=236.599 | | E(DIHE)=2271.589 E(IMPR)=77.409 E(VDW )=1540.236 E(ELEC)=-22669.319 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=18.800 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17935.784 grad(E)=0.656 E(BOND)=581.190 E(ANGL)=236.608 | | E(DIHE)=2271.596 E(IMPR)=77.434 E(VDW )=1540.357 E(ELEC)=-22669.547 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=18.801 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17936.748 grad(E)=0.470 E(BOND)=581.320 E(ANGL)=236.098 | | E(DIHE)=2271.677 E(IMPR)=77.432 E(VDW )=1541.763 E(ELEC)=-22671.711 | | E(HARM)=0.000 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=18.834 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-17936.916 grad(E)=0.642 E(BOND)=581.529 E(ANGL)=235.864 | | E(DIHE)=2271.738 E(IMPR)=77.626 E(VDW )=1542.656 E(ELEC)=-22673.066 | | E(HARM)=0.000 E(CDIH)=7.882 E(NCS )=0.000 E(NOE )=18.855 | | 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= 119 ------ stepsize= 0.0004 ----------------------- | Etotal =-17937.834 grad(E)=0.844 E(BOND)=581.420 E(ANGL)=235.413 | | E(DIHE)=2271.766 E(IMPR)=77.706 E(VDW )=1544.925 E(ELEC)=-22675.960 | | E(HARM)=0.000 E(CDIH)=7.985 E(NCS )=0.000 E(NOE )=18.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 120 ------ stepsize= 0.0000 ----------------------- | Etotal =-17937.857 grad(E)=0.724 E(BOND)=581.397 E(ANGL)=235.450 | | E(DIHE)=2271.760 E(IMPR)=77.617 E(VDW )=1544.613 E(ELEC)=-22675.568 | | E(HARM)=0.000 E(CDIH)=7.970 E(NCS )=0.000 E(NOE )=18.904 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0002 ----------------------- | Etotal =-17938.417 grad(E)=1.033 E(BOND)=581.557 E(ANGL)=235.650 | | E(DIHE)=2271.779 E(IMPR)=77.731 E(VDW )=1546.539 E(ELEC)=-22678.582 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=18.940 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-17938.527 grad(E)=0.706 E(BOND)=581.470 E(ANGL)=235.566 | | E(DIHE)=2271.772 E(IMPR)=77.503 E(VDW )=1545.980 E(ELEC)=-22677.715 | | E(HARM)=0.000 E(CDIH)=7.968 E(NCS )=0.000 E(NOE )=18.929 | | 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= 123 ------ stepsize= 0.0002 ----------------------- | Etotal =-17939.415 grad(E)=0.483 E(BOND)=581.647 E(ANGL)=235.939 | | E(DIHE)=2271.680 E(IMPR)=77.242 E(VDW )=1547.276 E(ELEC)=-22680.087 | | E(HARM)=0.000 E(CDIH)=7.943 E(NCS )=0.000 E(NOE )=18.946 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0001 ----------------------- | Etotal =-17939.576 grad(E)=0.650 E(BOND)=581.883 E(ANGL)=236.257 | | E(DIHE)=2271.627 E(IMPR)=77.263 E(VDW )=1548.123 E(ELEC)=-22681.615 | | E(HARM)=0.000 E(CDIH)=7.930 E(NCS )=0.000 E(NOE )=18.957 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17940.319 grad(E)=0.941 E(BOND)=581.848 E(ANGL)=236.590 | | E(DIHE)=2271.534 E(IMPR)=77.220 E(VDW )=1549.889 E(ELEC)=-22684.386 | | E(HARM)=0.000 E(CDIH)=8.007 E(NCS )=0.000 E(NOE )=18.980 | | E(COUP)=0.000 E(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 =-17940.340 grad(E)=0.803 E(BOND)=581.831 E(ANGL)=236.529 | | E(DIHE)=2271.547 E(IMPR)=77.142 E(VDW )=1549.637 E(ELEC)=-22683.996 | | E(HARM)=0.000 E(CDIH)=7.995 E(NCS )=0.000 E(NOE )=18.976 | | E(COUP)=0.000 E(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 =-17941.202 grad(E)=0.530 E(BOND)=581.581 E(ANGL)=236.659 | | E(DIHE)=2271.540 E(IMPR)=76.745 E(VDW )=1551.163 E(ELEC)=-22685.914 | | E(HARM)=0.000 E(CDIH)=8.037 E(NCS )=0.000 E(NOE )=18.987 | | 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= 128 ------ stepsize= 0.0000 ----------------------- | Etotal =-17941.217 grad(E)=0.597 E(BOND)=581.569 E(ANGL)=236.696 | | E(DIHE)=2271.540 E(IMPR)=76.751 E(VDW )=1551.391 E(ELEC)=-22686.197 | | E(HARM)=0.000 E(CDIH)=8.044 E(NCS )=0.000 E(NOE )=18.989 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-17941.924 grad(E)=0.433 E(BOND)=581.204 E(ANGL)=236.543 | | E(DIHE)=2271.510 E(IMPR)=76.699 E(VDW )=1552.350 E(ELEC)=-22687.124 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=18.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 130 ------ stepsize= 0.0002 ----------------------- | Etotal =-17942.117 grad(E)=0.620 E(BOND)=581.009 E(ANGL)=236.484 | | E(DIHE)=2271.487 E(IMPR)=76.856 E(VDW )=1553.187 E(ELEC)=-22687.921 | | E(HARM)=0.000 E(CDIH)=7.828 E(NCS )=0.000 E(NOE )=18.953 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17942.687 grad(E)=0.902 E(BOND)=581.117 E(ANGL)=236.400 | | E(DIHE)=2271.579 E(IMPR)=77.130 E(VDW )=1554.963 E(ELEC)=-22690.566 | | E(HARM)=0.000 E(CDIH)=7.789 E(NCS )=0.000 E(NOE )=18.901 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 132 ------ stepsize= -0.0001 ----------------------- | Etotal =-17942.776 grad(E)=0.639 E(BOND)=581.044 E(ANGL)=236.394 | | E(DIHE)=2271.553 E(IMPR)=76.895 E(VDW )=1554.482 E(ELEC)=-22689.858 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=18.915 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17943.574 grad(E)=0.501 E(BOND)=581.402 E(ANGL)=236.403 | | E(DIHE)=2271.627 E(IMPR)=76.863 E(VDW )=1555.769 E(ELEC)=-22692.401 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=18.876 | | 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= 134 ------ stepsize= 0.0001 ----------------------- | Etotal =-17943.611 grad(E)=0.611 E(BOND)=581.543 E(ANGL)=236.436 | | E(DIHE)=2271.648 E(IMPR)=76.946 E(VDW )=1556.118 E(ELEC)=-22693.081 | | E(HARM)=0.000 E(CDIH)=7.913 E(NCS )=0.000 E(NOE )=18.866 | | E(COUP)=0.000 E(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 =-17944.180 grad(E)=0.876 E(BOND)=581.791 E(ANGL)=236.652 | | E(DIHE)=2271.716 E(IMPR)=77.161 E(VDW )=1557.645 E(ELEC)=-22695.819 | | E(HARM)=0.000 E(CDIH)=7.859 E(NCS )=0.000 E(NOE )=18.816 | | 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= 136 ------ stepsize= -0.0001 ----------------------- | Etotal =-17944.220 grad(E)=0.686 E(BOND)=581.712 E(ANGL)=236.591 | | E(DIHE)=2271.701 E(IMPR)=77.011 E(VDW )=1557.332 E(ELEC)=-22695.263 | | E(HARM)=0.000 E(CDIH)=7.870 E(NCS )=0.000 E(NOE )=18.826 | | E(COUP)=0.000 E(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 =-17944.889 grad(E)=0.544 E(BOND)=581.711 E(ANGL)=236.668 | | E(DIHE)=2271.759 E(IMPR)=76.987 E(VDW )=1558.570 E(ELEC)=-22697.108 | | E(HARM)=0.000 E(CDIH)=7.746 E(NCS )=0.000 E(NOE )=18.777 | | E(COUP)=0.000 E(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 =-17944.896 grad(E)=0.600 E(BOND)=581.725 E(ANGL)=236.685 | | E(DIHE)=2271.766 E(IMPR)=77.026 E(VDW )=1558.708 E(ELEC)=-22697.312 | | E(HARM)=0.000 E(CDIH)=7.733 E(NCS )=0.000 E(NOE )=18.772 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0002 ----------------------- | Etotal =-17945.589 grad(E)=0.457 E(BOND)=581.653 E(ANGL)=236.471 | | E(DIHE)=2271.824 E(IMPR)=76.944 E(VDW )=1559.730 E(ELEC)=-22698.633 | | E(HARM)=0.000 E(CDIH)=7.703 E(NCS )=0.000 E(NOE )=18.719 | | 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= 140 ------ stepsize= 0.0001 ----------------------- | Etotal =-17945.685 grad(E)=0.622 E(BOND)=581.682 E(ANGL)=236.399 | | E(DIHE)=2271.857 E(IMPR)=77.051 E(VDW )=1560.281 E(ELEC)=-22699.335 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=18.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 141 ------ stepsize= 0.0003 ----------------------- | Etotal =-17946.331 grad(E)=0.800 E(BOND)=582.025 E(ANGL)=236.051 | | E(DIHE)=2271.924 E(IMPR)=77.128 E(VDW )=1561.804 E(ELEC)=-22701.730 | | E(HARM)=0.000 E(CDIH)=7.839 E(NCS )=0.000 E(NOE )=18.627 | | E(COUP)=0.000 E(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 =-17946.353 grad(E)=0.671 E(BOND)=581.946 E(ANGL)=236.089 | | E(DIHE)=2271.913 E(IMPR)=77.042 E(VDW )=1561.569 E(ELEC)=-22701.365 | | E(HARM)=0.000 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=18.637 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 143 ------ stepsize= 0.0002 ----------------------- | Etotal =-17947.025 grad(E)=0.529 E(BOND)=582.583 E(ANGL)=235.979 | | E(DIHE)=2271.983 E(IMPR)=77.012 E(VDW )=1562.857 E(ELEC)=-22703.966 | | E(HARM)=0.000 E(CDIH)=7.924 E(NCS )=0.000 E(NOE )=18.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-17947.025 grad(E)=0.532 E(BOND)=582.588 E(ANGL)=235.979 | | E(DIHE)=2271.984 E(IMPR)=77.014 E(VDW )=1562.864 E(ELEC)=-22703.981 | | E(HARM)=0.000 E(CDIH)=7.925 E(NCS )=0.000 E(NOE )=18.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-17947.652 grad(E)=0.409 E(BOND)=582.722 E(ANGL)=236.151 | | E(DIHE)=2272.071 E(IMPR)=76.845 E(VDW )=1563.704 E(ELEC)=-22705.609 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=18.611 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17947.829 grad(E)=0.609 E(BOND)=582.960 E(ANGL)=236.374 | | E(DIHE)=2272.150 E(IMPR)=76.863 E(VDW )=1564.452 E(ELEC)=-22707.040 | | E(HARM)=0.000 E(CDIH)=7.794 E(NCS )=0.000 E(NOE )=18.617 | | E(COUP)=0.000 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 673361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 147 ------ stepsize= 0.0003 ----------------------- | Etotal =-17948.099 grad(E)=1.091 E(BOND)=582.733 E(ANGL)=236.465 | | E(DIHE)=2272.271 E(IMPR)=77.125 E(VDW )=1565.948 E(ELEC)=-22709.044 | | E(HARM)=0.000 E(CDIH)=7.770 E(NCS )=0.000 E(NOE )=18.633 | | 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= 148 ------ stepsize= -0.0001 ----------------------- | Etotal =-17948.312 grad(E)=0.608 E(BOND)=582.778 E(ANGL)=236.396 | | E(DIHE)=2272.222 E(IMPR)=76.788 E(VDW )=1565.346 E(ELEC)=-22708.246 | | E(HARM)=0.000 E(CDIH)=7.779 E(NCS )=0.000 E(NOE )=18.626 | | E(COUP)=0.000 E(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 =-17948.939 grad(E)=0.421 E(BOND)=582.332 E(ANGL)=236.170 | | E(DIHE)=2272.322 E(IMPR)=76.650 E(VDW )=1566.159 E(ELEC)=-22709.023 | | E(HARM)=0.000 E(CDIH)=7.822 E(NCS )=0.000 E(NOE )=18.629 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17949.009 grad(E)=0.546 E(BOND)=582.187 E(ANGL)=236.107 | | E(DIHE)=2272.370 E(IMPR)=76.693 E(VDW )=1566.540 E(ELEC)=-22709.382 | | E(HARM)=0.000 E(CDIH)=7.845 E(NCS )=0.000 E(NOE )=18.631 | | E(COUP)=0.000 E(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 =-17949.509 grad(E)=0.707 E(BOND)=581.911 E(ANGL)=235.914 | | E(DIHE)=2272.520 E(IMPR)=76.825 E(VDW )=1567.419 E(ELEC)=-22710.504 | | E(HARM)=0.000 E(CDIH)=7.768 E(NCS )=0.000 E(NOE )=18.638 | | 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= 152 ------ stepsize= 0.0000 ----------------------- | Etotal =-17949.516 grad(E)=0.631 E(BOND)=581.930 E(ANGL)=235.927 | | E(DIHE)=2272.504 E(IMPR)=76.772 E(VDW )=1567.328 E(ELEC)=-22710.388 | | E(HARM)=0.000 E(CDIH)=7.775 E(NCS )=0.000 E(NOE )=18.637 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0002 ----------------------- | Etotal =-17950.090 grad(E)=0.452 E(BOND)=581.915 E(ANGL)=235.826 | | E(DIHE)=2272.575 E(IMPR)=76.792 E(VDW )=1568.122 E(ELEC)=-22711.649 | | E(HARM)=0.000 E(CDIH)=7.679 E(NCS )=0.000 E(NOE )=18.650 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-17950.101 grad(E)=0.514 E(BOND)=581.930 E(ANGL)=235.822 | | E(DIHE)=2272.586 E(IMPR)=76.840 E(VDW )=1568.248 E(ELEC)=-22711.844 | | E(HARM)=0.000 E(CDIH)=7.664 E(NCS )=0.000 E(NOE )=18.653 | | E(COUP)=0.000 E(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 =-17950.630 grad(E)=0.388 E(BOND)=582.059 E(ANGL)=235.779 | | E(DIHE)=2272.594 E(IMPR)=76.797 E(VDW )=1568.827 E(ELEC)=-22713.035 | | E(HARM)=0.000 E(CDIH)=7.679 E(NCS )=0.000 E(NOE )=18.669 | | 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= 156 ------ stepsize= 0.0001 ----------------------- | Etotal =-17950.718 grad(E)=0.538 E(BOND)=582.200 E(ANGL)=235.792 | | E(DIHE)=2272.602 E(IMPR)=76.893 E(VDW )=1569.185 E(ELEC)=-22713.758 | | E(HARM)=0.000 E(CDIH)=7.689 E(NCS )=0.000 E(NOE )=18.679 | | E(COUP)=0.000 E(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 =-17951.249 grad(E)=0.644 E(BOND)=582.283 E(ANGL)=235.826 | | E(DIHE)=2272.617 E(IMPR)=76.735 E(VDW )=1570.089 E(ELEC)=-22715.280 | | E(HARM)=0.000 E(CDIH)=7.756 E(NCS )=0.000 E(NOE )=18.725 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-17951.260 grad(E)=0.561 E(BOND)=582.258 E(ANGL)=235.812 | | E(DIHE)=2272.614 E(IMPR)=76.707 E(VDW )=1569.976 E(ELEC)=-22715.094 | | E(HARM)=0.000 E(CDIH)=7.747 E(NCS )=0.000 E(NOE )=18.719 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-17951.858 grad(E)=0.450 E(BOND)=582.177 E(ANGL)=235.774 | | E(DIHE)=2272.570 E(IMPR)=76.489 E(VDW )=1570.682 E(ELEC)=-22716.063 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=18.774 | | 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= 160 ------ stepsize= 0.0000 ----------------------- | Etotal =-17951.865 grad(E)=0.498 E(BOND)=582.184 E(ANGL)=235.780 | | E(DIHE)=2272.565 E(IMPR)=76.497 E(VDW )=1570.766 E(ELEC)=-22716.175 | | E(HARM)=0.000 E(CDIH)=7.737 E(NCS )=0.000 E(NOE )=18.781 | | 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= 161 ------ stepsize= 0.0003 ----------------------- | Etotal =-17952.441 grad(E)=0.487 E(BOND)=582.122 E(ANGL)=235.696 | | E(DIHE)=2272.555 E(IMPR)=76.467 E(VDW )=1571.282 E(ELEC)=-22717.123 | | E(HARM)=0.000 E(CDIH)=7.724 E(NCS )=0.000 E(NOE )=18.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-17952.467 grad(E)=0.601 E(BOND)=582.139 E(ANGL)=235.695 | | E(DIHE)=2272.554 E(IMPR)=76.523 E(VDW )=1571.421 E(ELEC)=-22717.372 | | E(HARM)=0.000 E(CDIH)=7.722 E(NCS )=0.000 E(NOE )=18.852 | | E(COUP)=0.000 E(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 =-17952.803 grad(E)=0.819 E(BOND)=582.377 E(ANGL)=235.790 | | E(DIHE)=2272.609 E(IMPR)=76.587 E(VDW )=1572.057 E(ELEC)=-22718.924 | | E(HARM)=0.000 E(CDIH)=7.783 E(NCS )=0.000 E(NOE )=18.919 | | E(COUP)=0.000 E(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 =-17952.884 grad(E)=0.537 E(BOND)=582.276 E(ANGL)=235.742 | | E(DIHE)=2272.591 E(IMPR)=76.435 E(VDW )=1571.859 E(ELEC)=-22718.449 | | E(HARM)=0.000 E(CDIH)=7.764 E(NCS )=0.000 E(NOE )=18.898 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-17953.374 grad(E)=0.366 E(BOND)=582.509 E(ANGL)=235.854 | | E(DIHE)=2272.606 E(IMPR)=76.293 E(VDW )=1572.151 E(ELEC)=-22719.527 | | E(HARM)=0.000 E(CDIH)=7.815 E(NCS )=0.000 E(NOE )=18.925 | | E(COUP)=0.000 E(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 =-17953.520 grad(E)=0.498 E(BOND)=582.817 E(ANGL)=236.016 | | E(DIHE)=2272.622 E(IMPR)=76.299 E(VDW )=1572.428 E(ELEC)=-22720.518 | | E(HARM)=0.000 E(CDIH)=7.866 E(NCS )=0.000 E(NOE )=18.951 | | E(COUP)=0.000 E(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 =-17953.918 grad(E)=0.774 E(BOND)=583.210 E(ANGL)=236.046 | | E(DIHE)=2272.606 E(IMPR)=76.497 E(VDW )=1572.849 E(ELEC)=-22721.893 | | E(HARM)=0.000 E(CDIH)=7.781 E(NCS )=0.000 E(NOE )=18.987 | | 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= 168 ------ stepsize= -0.0001 ----------------------- | Etotal =-17953.950 grad(E)=0.599 E(BOND)=583.106 E(ANGL)=236.027 | | E(DIHE)=2272.609 E(IMPR)=76.374 E(VDW )=1572.757 E(ELEC)=-22721.600 | | E(HARM)=0.000 E(CDIH)=7.798 E(NCS )=0.000 E(NOE )=18.979 | | 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= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-17954.490 grad(E)=0.388 E(BOND)=583.235 E(ANGL)=235.879 | | E(DIHE)=2272.675 E(IMPR)=76.276 E(VDW )=1573.050 E(ELEC)=-22722.338 | | E(HARM)=0.000 E(CDIH)=7.732 E(NCS )=0.000 E(NOE )=19.002 | | 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= 170 ------ stepsize= 0.0001 ----------------------- | Etotal =-17954.528 grad(E)=0.479 E(BOND)=583.319 E(ANGL)=235.853 | | E(DIHE)=2272.699 E(IMPR)=76.318 E(VDW )=1573.154 E(ELEC)=-22722.593 | | E(HARM)=0.000 E(CDIH)=7.710 E(NCS )=0.000 E(NOE )=19.011 | | 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= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-17955.023 grad(E)=0.396 E(BOND)=583.107 E(ANGL)=235.639 | | E(DIHE)=2272.760 E(IMPR)=76.225 E(VDW )=1573.399 E(ELEC)=-22722.958 | | E(HARM)=0.000 E(CDIH)=7.787 E(NCS )=0.000 E(NOE )=19.018 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-17955.089 grad(E)=0.547 E(BOND)=583.049 E(ANGL)=235.559 | | E(DIHE)=2272.793 E(IMPR)=76.274 E(VDW )=1573.531 E(ELEC)=-22723.146 | | E(HARM)=0.000 E(CDIH)=7.831 E(NCS )=0.000 E(NOE )=19.022 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17955.522 grad(E)=0.617 E(BOND)=582.933 E(ANGL)=235.632 | | E(DIHE)=2272.726 E(IMPR)=76.437 E(VDW )=1573.847 E(ELEC)=-22723.918 | | E(HARM)=0.000 E(CDIH)=7.820 E(NCS )=0.000 E(NOE )=19.001 | | E(COUP)=0.000 E(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 =-17955.546 grad(E)=0.493 E(BOND)=582.933 E(ANGL)=235.605 | | E(DIHE)=2272.738 E(IMPR)=76.342 E(VDW )=1573.787 E(ELEC)=-22723.776 | | E(HARM)=0.000 E(CDIH)=7.821 E(NCS )=0.000 E(NOE )=19.005 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-17956.019 grad(E)=0.424 E(BOND)=582.872 E(ANGL)=235.884 | | E(DIHE)=2272.679 E(IMPR)=76.434 E(VDW )=1573.981 E(ELEC)=-22724.520 | | E(HARM)=0.000 E(CDIH)=7.683 E(NCS )=0.000 E(NOE )=18.968 | | 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= 176 ------ stepsize= 0.0001 ----------------------- | Etotal =-17956.056 grad(E)=0.553 E(BOND)=582.883 E(ANGL)=236.010 | | E(DIHE)=2272.658 E(IMPR)=76.544 E(VDW )=1574.056 E(ELEC)=-22724.796 | | E(HARM)=0.000 E(CDIH)=7.634 E(NCS )=0.000 E(NOE )=18.954 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17956.419 grad(E)=0.691 E(BOND)=582.777 E(ANGL)=236.281 | | E(DIHE)=2272.603 E(IMPR)=76.695 E(VDW )=1574.315 E(ELEC)=-22725.615 | | E(HARM)=0.000 E(CDIH)=7.627 E(NCS )=0.000 E(NOE )=18.898 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-17956.452 grad(E)=0.521 E(BOND)=582.781 E(ANGL)=236.207 | | E(DIHE)=2272.615 E(IMPR)=76.583 E(VDW )=1574.255 E(ELEC)=-22725.432 | | E(HARM)=0.000 E(CDIH)=7.628 E(NCS )=0.000 E(NOE )=18.911 | | E(COUP)=0.000 E(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 =-17956.888 grad(E)=0.371 E(BOND)=582.525 E(ANGL)=236.117 | | E(DIHE)=2272.596 E(IMPR)=76.508 E(VDW )=1574.411 E(ELEC)=-22725.680 | | E(HARM)=0.000 E(CDIH)=7.761 E(NCS )=0.000 E(NOE )=18.874 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0001 ----------------------- | Etotal =-17956.914 grad(E)=0.459 E(BOND)=582.470 E(ANGL)=236.105 | | E(DIHE)=2272.591 E(IMPR)=76.548 E(VDW )=1574.462 E(ELEC)=-22725.758 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=18.862 | | 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= 181 ------ stepsize= 0.0002 ----------------------- | Etotal =-17957.394 grad(E)=0.335 E(BOND)=582.127 E(ANGL)=235.944 | | E(DIHE)=2272.624 E(IMPR)=76.434 E(VDW )=1574.631 E(ELEC)=-22725.789 | | E(HARM)=0.000 E(CDIH)=7.804 E(NCS )=0.000 E(NOE )=18.830 | | E(COUP)=0.000 E(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 =-17957.453 grad(E)=0.446 E(BOND)=582.012 E(ANGL)=235.901 | | E(DIHE)=2272.642 E(IMPR)=76.458 E(VDW )=1574.719 E(ELEC)=-22725.804 | | E(HARM)=0.000 E(CDIH)=7.805 E(NCS )=0.000 E(NOE )=18.815 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17957.846 grad(E)=0.663 E(BOND)=582.112 E(ANGL)=236.029 | | E(DIHE)=2272.681 E(IMPR)=76.644 E(VDW )=1574.944 E(ELEC)=-22726.601 | | E(HARM)=0.000 E(CDIH)=7.561 E(NCS )=0.000 E(NOE )=18.783 | | E(COUP)=0.000 E(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 =-17957.866 grad(E)=0.539 E(BOND)=582.073 E(ANGL)=235.992 | | E(DIHE)=2272.673 E(IMPR)=76.560 E(VDW )=1574.902 E(ELEC)=-22726.458 | | E(HARM)=0.000 E(CDIH)=7.602 E(NCS )=0.000 E(NOE )=18.789 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 185 ------ stepsize= 0.0002 ----------------------- | Etotal =-17958.287 grad(E)=0.445 E(BOND)=582.340 E(ANGL)=236.095 | | E(DIHE)=2272.718 E(IMPR)=76.473 E(VDW )=1575.110 E(ELEC)=-22727.377 | | E(HARM)=0.000 E(CDIH)=7.581 E(NCS )=0.000 E(NOE )=18.774 | | 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= 186 ------ stepsize= 0.0000 ----------------------- | Etotal =-17958.287 grad(E)=0.453 E(BOND)=582.346 E(ANGL)=236.098 | | E(DIHE)=2272.719 E(IMPR)=76.476 E(VDW )=1575.114 E(ELEC)=-22727.394 | | E(HARM)=0.000 E(CDIH)=7.580 E(NCS )=0.000 E(NOE )=18.773 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17958.691 grad(E)=0.357 E(BOND)=582.516 E(ANGL)=235.921 | | E(DIHE)=2272.798 E(IMPR)=76.397 E(VDW )=1575.223 E(ELEC)=-22728.097 | | E(HARM)=0.000 E(CDIH)=7.785 E(NCS )=0.000 E(NOE )=18.767 | | E(COUP)=0.000 E(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 =-17958.756 grad(E)=0.500 E(BOND)=582.666 E(ANGL)=235.848 | | E(DIHE)=2272.847 E(IMPR)=76.427 E(VDW )=1575.291 E(ELEC)=-22728.513 | | E(HARM)=0.000 E(CDIH)=7.914 E(NCS )=0.000 E(NOE )=18.764 | | 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 =-17959.004 grad(E)=0.761 E(BOND)=582.886 E(ANGL)=235.693 | | E(DIHE)=2272.918 E(IMPR)=76.702 E(VDW )=1575.444 E(ELEC)=-22729.293 | | E(HARM)=0.000 E(CDIH)=7.887 E(NCS )=0.000 E(NOE )=18.758 | | E(COUP)=0.000 E(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 =-17959.074 grad(E)=0.493 E(BOND)=582.793 E(ANGL)=235.728 | | E(DIHE)=2272.895 E(IMPR)=76.506 E(VDW )=1575.393 E(ELEC)=-22729.044 | | E(HARM)=0.000 E(CDIH)=7.896 E(NCS )=0.000 E(NOE )=18.759 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-17959.492 grad(E)=0.342 E(BOND)=582.796 E(ANGL)=235.704 | | E(DIHE)=2272.870 E(IMPR)=76.622 E(VDW )=1575.466 E(ELEC)=-22729.350 | | E(HARM)=0.000 E(CDIH)=7.643 E(NCS )=0.000 E(NOE )=18.757 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 192 ------ stepsize= 0.0001 ----------------------- | Etotal =-17959.546 grad(E)=0.452 E(BOND)=582.846 E(ANGL)=235.720 | | E(DIHE)=2272.858 E(IMPR)=76.750 E(VDW )=1575.508 E(ELEC)=-22729.507 | | E(HARM)=0.000 E(CDIH)=7.522 E(NCS )=0.000 E(NOE )=18.757 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 193 ------ stepsize= 0.0003 ----------------------- | Etotal =-17959.897 grad(E)=0.544 E(BOND)=583.012 E(ANGL)=235.688 | | E(DIHE)=2272.900 E(IMPR)=76.646 E(VDW )=1575.655 E(ELEC)=-22730.132 | | E(HARM)=0.000 E(CDIH)=7.572 E(NCS )=0.000 E(NOE )=18.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 194 ------ stepsize= 0.0000 ----------------------- | Etotal =-17959.901 grad(E)=0.490 E(BOND)=582.989 E(ANGL)=235.687 | | E(DIHE)=2272.895 E(IMPR)=76.631 E(VDW )=1575.640 E(ELEC)=-22730.072 | | E(HARM)=0.000 E(CDIH)=7.567 E(NCS )=0.000 E(NOE )=18.762 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 195 ------ stepsize= 0.0002 ----------------------- | Etotal =-17960.301 grad(E)=0.368 E(BOND)=583.222 E(ANGL)=235.692 | | E(DIHE)=2273.009 E(IMPR)=76.216 E(VDW )=1575.789 E(ELEC)=-22730.821 | | E(HARM)=0.000 E(CDIH)=7.816 E(NCS )=0.000 E(NOE )=18.776 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-17960.307 grad(E)=0.414 E(BOND)=583.268 E(ANGL)=235.702 | | E(DIHE)=2273.026 E(IMPR)=76.182 E(VDW )=1575.811 E(ELEC)=-22730.928 | | E(HARM)=0.000 E(CDIH)=7.854 E(NCS )=0.000 E(NOE )=18.778 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-17960.660 grad(E)=0.379 E(BOND)=583.305 E(ANGL)=235.853 | | E(DIHE)=2273.019 E(IMPR)=76.147 E(VDW )=1575.896 E(ELEC)=-22731.472 | | E(HARM)=0.000 E(CDIH)=7.795 E(NCS )=0.000 E(NOE )=18.797 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 198 ------ stepsize= 0.0001 ----------------------- | Etotal =-17960.677 grad(E)=0.470 E(BOND)=583.334 E(ANGL)=235.907 | | E(DIHE)=2273.017 E(IMPR)=76.181 E(VDW )=1575.921 E(ELEC)=-22731.620 | | E(HARM)=0.000 E(CDIH)=7.780 E(NCS )=0.000 E(NOE )=18.803 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-17960.977 grad(E)=0.492 E(BOND)=583.192 E(ANGL)=236.151 | | E(DIHE)=2272.944 E(IMPR)=76.336 E(VDW )=1576.000 E(ELEC)=-22732.029 | | E(HARM)=0.000 E(CDIH)=7.603 E(NCS )=0.000 E(NOE )=18.826 | | E(COUP)=0.000 E(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 =-17960.988 grad(E)=0.409 E(BOND)=583.202 E(ANGL)=236.105 | | E(DIHE)=2272.955 E(IMPR)=76.275 E(VDW )=1575.987 E(ELEC)=-22731.965 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 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. = 0.017, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.712 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.262 E(NOE)= 3.426 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (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 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.133 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.153 E(NOE)= 1.171 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.729 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.119 E(NOE)= 0.710 ========== spectrum 1 restraint 257 ========== set-i-atoms 7 VAL HG11 7 VAL HG12 7 VAL HG13 set-j-atoms 31 TYR HD1 31 TYR HD2 R= 8.220 NOE= 0.00 (- 0.00/+ 8.11) Delta= -0.110 E(NOE)= 0.606 ========== spectrum 1 restraint 498 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.901 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.111 E(NOE)= 0.620 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.469 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.109 E(NOE)= 0.595 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.461 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.111 E(NOE)= 0.613 ========== spectrum 1 restraint 594 ========== set-i-atoms 75 ASN HA set-j-atoms 76 LEU HN R= 3.402 NOE= 0.00 (- 0.00/+ 3.30) Delta= -0.102 E(NOE)= 0.518 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.416 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.186 E(NOE)= 1.731 ========== spectrum 1 restraint 630 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.611 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.101 E(NOE)= 0.512 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.712 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.262 E(NOE)= 3.426 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 10 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 10 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 10.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.174098E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 ======================================== 76 LEU N 76 LEU CA 76 LEU C 77 GLU N Dihedral= 55.887 Energy= 0.014 C= 1.000 Equil= 28.000 Delta= -6.887 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 0.942 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 0.942418 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 34 C | 35 N ) 1.397 1.341 0.056 0.778 250.000 ( 43 C | 44 N ) 1.272 1.329 -0.057 0.823 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.187589E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 N | 9 CA | 9 C ) 106.048 111.140 -5.091 1.974 250.000 ( 17 CE | 17 NZ | 17 HZ3 ) 115.206 109.469 5.737 0.501 50.000 ( 23 N | 23 CA | 23 HA ) 102.093 108.051 -5.958 0.541 50.000 ( 23 HA | 23 CA | 23 C ) 103.162 108.991 -5.829 0.518 50.000 ( 23 CB | 23 CA | 23 C ) 115.855 110.109 5.746 2.514 250.000 ( 48 HH11| 48 NH1 | 48 HH12) 114.717 120.002 -5.284 0.425 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 119.219 124.504 -5.285 0.425 50.000 ( 63 N | 63 CA | 63 C ) 106.088 111.140 -5.051 1.943 250.000 ( 76 N | 76 CA | 76 HA ) 102.564 108.051 -5.487 0.459 50.000 ( 76 N | 76 CA | 76 C ) 116.917 111.140 5.777 2.542 250.000 ( 76 HA | 76 CA | 76 C ) 102.508 108.991 -6.483 0.640 50.000 ( 75 C | 76 N | 76 HN ) 112.217 119.249 -7.031 0.753 50.000 ( 85 N | 85 CA | 85 C ) 105.774 111.140 -5.366 2.192 250.000 ( 86 CA | 86 CB | 86 CG ) 119.278 113.875 5.403 2.223 250.000 ( 88 HH21| 88 NH2 | 88 HH22) 113.675 120.002 -6.327 0.610 50.000 ( 90 HH11| 90 NH1 | 90 HH12) 114.684 120.002 -5.317 0.431 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 16 RMS deviation= 1.091 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.09103 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 16.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 1 CA | 1 C | 2 N | 2 CA ) 173.101 180.000 6.899 1.450 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -171.975 180.000 -8.025 1.962 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 171.779 180.000 8.221 2.059 100.000 0 ( 9 CA | 9 C | 10 N | 10 CA ) -174.194 180.000 -5.806 1.027 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 170.559 180.000 9.441 2.715 100.000 0 ( 23 CA | 23 C | 24 N | 24 CA ) -172.577 180.000 -7.423 1.678 100.000 0 ( 34 CA | 34 C | 35 N | 35 CA ) 169.545 180.000 10.455 3.329 100.000 0 ( 35 CA | 35 C | 36 N | 36 CA ) -173.039 180.000 -6.961 1.476 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 174.927 180.000 5.073 0.784 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -174.425 180.000 -5.575 0.947 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -169.654 180.000 -10.346 3.261 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -173.240 180.000 -6.760 1.392 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 172.320 180.000 7.680 1.797 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -174.696 180.000 -5.304 0.857 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -174.143 180.000 -5.857 1.045 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) 172.838 180.000 7.162 1.562 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 172.247 180.000 7.753 1.831 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -168.331 180.000 -11.669 4.148 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 174.223 180.000 5.777 1.016 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -174.103 180.000 -5.897 1.059 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 174.612 180.000 5.388 0.884 100.000 0 ( 99 CA | 99 C | 100 N | 100 CA ) 174.927 180.000 5.073 0.784 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 22 RMS deviation= 1.485 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.48532 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 22.0000 (real) X-PLOR> X-PLOR> if ($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 true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($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 false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 1.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3312 atoms have been selected out of 4989 SELRPN: 3312 atoms have been selected out of 4989 SELRPN: 3312 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4989 SELRPN: 1677 atoms have been selected out of 4989 SELRPN: 1677 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4989 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9936 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18155.851 grad(E)=2.777 E(BOND)=583.202 E(ANGL)=114.406 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1575.987 E(ELEC)=-22731.965 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 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 674257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 2 ------ stepsize= 0.3814 ----------------------- | Etotal =2375.028 grad(E)=108.441 E(BOND)=8493.089 E(ANGL)=11471.678 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=2185.158 E(ELEC)=-22077.415 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0009 ----------------------- | Etotal =-18155.971 grad(E)=2.782 E(BOND)=582.277 E(ANGL)=113.891 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1575.929 E(ELEC)=-22730.587 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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 =-18156.166 grad(E)=2.779 E(BOND)=582.364 E(ANGL)=114.111 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1575.870 E(ELEC)=-22731.030 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-18156.287 grad(E)=2.786 E(BOND)=582.616 E(ANGL)=114.537 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1575.789 E(ELEC)=-22731.747 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-18156.800 grad(E)=2.780 E(BOND)=582.465 E(ANGL)=114.650 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1575.652 E(ELEC)=-22732.085 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0011 ----------------------- | Etotal =-18157.124 grad(E)=2.786 E(BOND)=582.556 E(ANGL)=114.900 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1575.529 E(ELEC)=-22732.629 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0017 ----------------------- | Etotal =-18156.930 grad(E)=2.873 E(BOND)=579.682 E(ANGL)=111.846 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1575.494 E(ELEC)=-22726.471 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-18157.499 grad(E)=2.790 E(BOND)=581.101 E(ANGL)=113.278 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1575.475 E(ELEC)=-22729.872 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-18157.748 grad(E)=2.781 E(BOND)=584.188 E(ANGL)=114.782 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1575.437 E(ELEC)=-22734.673 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-18157.780 grad(E)=2.777 E(BOND)=583.359 E(ANGL)=114.366 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1575.440 E(ELEC)=-22733.464 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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 =-18157.869 grad(E)=2.777 E(BOND)=583.364 E(ANGL)=114.403 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1575.344 E(ELEC)=-22733.498 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0037 ----------------------- | Etotal =-18158.446 grad(E)=2.782 E(BOND)=583.537 E(ANGL)=114.771 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1574.522 E(ELEC)=-22733.795 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0033 ----------------------- | Etotal =-18158.610 grad(E)=2.800 E(BOND)=583.890 E(ANGL)=115.160 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1573.856 E(ELEC)=-22734.034 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0008 ----------------------- | Etotal =-18158.765 grad(E)=2.835 E(BOND)=580.806 E(ANGL)=113.345 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1572.330 E(ELEC)=-22727.764 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= -0.0003 ----------------------- | Etotal =-18159.068 grad(E)=2.787 E(BOND)=582.091 E(ANGL)=113.940 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1572.974 E(ELEC)=-22730.591 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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 =-18159.333 grad(E)=2.776 E(BOND)=582.493 E(ANGL)=114.231 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1572.568 E(ELEC)=-22731.144 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18159.336 grad(E)=2.776 E(BOND)=582.565 E(ANGL)=114.273 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1572.520 E(ELEC)=-22731.212 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-18159.428 grad(E)=2.776 E(BOND)=582.873 E(ANGL)=114.409 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1572.396 E(ELEC)=-22731.625 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0034 ----------------------- | Etotal =-18159.728 grad(E)=2.792 E(BOND)=585.242 E(ANGL)=115.487 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1571.554 E(ELEC)=-22734.530 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-18160.091 grad(E)=2.787 E(BOND)=583.985 E(ANGL)=113.828 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1570.467 E(ELEC)=-22730.890 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18160.093 grad(E)=2.786 E(BOND)=584.062 E(ANGL)=113.926 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1570.539 E(ELEC)=-22731.138 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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 =-18160.467 grad(E)=2.779 E(BOND)=583.550 E(ANGL)=113.872 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1569.967 E(ELEC)=-22730.373 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-18160.657 grad(E)=2.784 E(BOND)=583.045 E(ANGL)=113.869 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1569.218 E(ELEC)=-22729.307 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0011 ----------------------- | Etotal =-18160.623 grad(E)=2.798 E(BOND)=583.206 E(ANGL)=115.442 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1567.965 E(ELEC)=-22729.754 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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 =-18160.898 grad(E)=2.776 E(BOND)=582.951 E(ANGL)=114.563 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1568.598 E(ELEC)=-22729.528 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-18160.984 grad(E)=2.777 E(BOND)=582.157 E(ANGL)=114.088 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1568.336 E(ELEC)=-22728.083 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18160.994 grad(E)=2.780 E(BOND)=581.811 E(ANGL)=113.893 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1568.219 E(ELEC)=-22727.434 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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 =-18161.160 grad(E)=2.778 E(BOND)=581.825 E(ANGL)=114.026 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1567.884 E(ELEC)=-22727.414 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0010 ----------------------- | Etotal =-18161.375 grad(E)=2.788 E(BOND)=582.045 E(ANGL)=114.499 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1566.908 E(ELEC)=-22727.345 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-18161.953 grad(E)=2.778 E(BOND)=581.703 E(ANGL)=114.578 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1565.967 E(ELEC)=-22726.719 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-18162.162 grad(E)=2.777 E(BOND)=581.594 E(ANGL)=114.706 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1565.044 E(ELEC)=-22726.025 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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 =-18161.932 grad(E)=2.825 E(BOND)=580.897 E(ANGL)=113.021 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1564.652 E(ELEC)=-22723.021 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18162.217 grad(E)=2.776 E(BOND)=581.361 E(ANGL)=114.089 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1564.922 E(ELEC)=-22725.108 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18162.318 grad(E)=2.776 E(BOND)=582.242 E(ANGL)=114.011 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1564.868 E(ELEC)=-22725.958 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0028 ----------------------- | Etotal =-18162.647 grad(E)=2.782 E(BOND)=588.698 E(ANGL)=113.512 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1564.523 E(ELEC)=-22731.899 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0012 ----------------------- | Etotal =-18163.145 grad(E)=2.783 E(BOND)=588.526 E(ANGL)=114.389 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1564.029 E(ELEC)=-22732.607 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18163.156 grad(E)=2.786 E(BOND)=588.542 E(ANGL)=114.563 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1563.949 E(ELEC)=-22732.729 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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= 0.0009 ----------------------- | Etotal =-18162.995 grad(E)=2.831 E(BOND)=579.388 E(ANGL)=113.120 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1563.006 E(ELEC)=-22721.027 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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 =-18163.376 grad(E)=2.780 E(BOND)=584.494 E(ANGL)=113.772 | | E(DIHE)=2272.955 E(IMPR)=3.112 E(VDW )=1563.528 E(ELEC)=-22727.688 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 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 4989 X-PLOR> vector do (refx=x) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4989 SELRPN: 0 atoms have been selected out of 4989 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14967 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12709 exclusions, 4287 interactions(1-4) and 8422 GB exclusions NBONDS: found 673991 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 =-19981.740 grad(E)=2.425 E(BOND)=584.494 E(ANGL)=113.772 | | E(DIHE)=454.591 E(IMPR)=3.112 E(VDW )=1563.528 E(ELEC)=-22727.688 | | E(HARM)=0.000 E(CDIH)=7.629 E(NCS )=0.000 E(NOE )=18.822 | | E(COUP)=0.000 E(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 =-19990.812 grad(E)=2.028 E(BOND)=580.857 E(ANGL)=114.993 | | E(DIHE)=454.680 E(IMPR)=3.245 E(VDW )=1561.756 E(ELEC)=-22731.318 | | E(HARM)=0.011 E(CDIH)=6.248 E(NCS )=0.000 E(NOE )=18.716 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 3 ------ stepsize= 0.0005 ----------------------- | Etotal =-20009.677 grad(E)=2.341 E(BOND)=576.891 E(ANGL)=125.711 | | E(DIHE)=455.165 E(IMPR)=4.021 E(VDW )=1554.260 E(ELEC)=-22747.457 | | E(HARM)=0.321 E(CDIH)=3.157 E(NCS )=0.000 E(NOE )=18.256 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-20034.450 grad(E)=2.029 E(BOND)=566.671 E(ANGL)=138.452 | | E(DIHE)=455.394 E(IMPR)=5.970 E(VDW )=1546.180 E(ELEC)=-22767.782 | | E(HARM)=1.386 E(CDIH)=3.397 E(NCS )=0.000 E(NOE )=15.882 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0000 ----------------------- | Etotal =-20034.527 grad(E)=1.908 E(BOND)=566.229 E(ANGL)=137.504 | | E(DIHE)=455.377 E(IMPR)=5.845 E(VDW )=1546.569 E(ELEC)=-22766.711 | | E(HARM)=1.307 E(CDIH)=3.356 E(NCS )=0.000 E(NOE )=15.997 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-20056.749 grad(E)=1.535 E(BOND)=562.468 E(ANGL)=143.289 | | E(DIHE)=455.759 E(IMPR)=7.973 E(VDW )=1537.608 E(ELEC)=-22782.961 | | E(HARM)=2.498 E(CDIH)=2.258 E(NCS )=0.000 E(NOE )=14.360 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-20061.184 grad(E)=2.201 E(BOND)=566.067 E(ANGL)=150.083 | | E(DIHE)=456.102 E(IMPR)=9.812 E(VDW )=1532.056 E(ELEC)=-22794.190 | | E(HARM)=3.688 E(CDIH)=1.840 E(NCS )=0.000 E(NOE )=13.356 | | E(COUP)=0.000 E(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= 0.0008 ----------------------- | Etotal =-20071.525 grad(E)=2.644 E(BOND)=573.098 E(ANGL)=160.246 | | E(DIHE)=457.139 E(IMPR)=15.630 E(VDW )=1517.188 E(ELEC)=-22819.602 | | E(HARM)=7.851 E(CDIH)=5.153 E(NCS )=0.000 E(NOE )=11.772 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= -0.0003 ----------------------- | Etotal =-20077.793 grad(E)=1.515 E(BOND)=563.798 E(ANGL)=154.607 | | E(DIHE)=456.698 E(IMPR)=13.184 E(VDW )=1522.428 E(ELEC)=-22809.955 | | E(HARM)=6.011 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=12.323 | | 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= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-20089.181 grad(E)=1.136 E(BOND)=564.537 E(ANGL)=151.835 | | E(DIHE)=456.742 E(IMPR)=14.534 E(VDW )=1519.050 E(ELEC)=-22816.679 | | E(HARM)=6.987 E(CDIH)=1.981 E(NCS )=0.000 E(NOE )=11.833 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-20091.914 grad(E)=1.608 E(BOND)=568.531 E(ANGL)=151.140 | | E(DIHE)=456.801 E(IMPR)=15.701 E(VDW )=1516.582 E(ELEC)=-22821.980 | | E(HARM)=7.901 E(CDIH)=1.932 E(NCS )=0.000 E(NOE )=11.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-20099.738 grad(E)=1.922 E(BOND)=572.661 E(ANGL)=150.353 | | E(DIHE)=457.508 E(IMPR)=18.493 E(VDW )=1513.132 E(ELEC)=-22835.923 | | E(HARM)=10.368 E(CDIH)=2.997 E(NCS )=0.000 E(NOE )=10.674 | | 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= 13 ------ stepsize= -0.0002 ----------------------- | Etotal =-20101.660 grad(E)=1.254 E(BOND)=568.460 E(ANGL)=149.621 | | E(DIHE)=457.278 E(IMPR)=17.580 E(VDW )=1514.093 E(ELEC)=-22831.622 | | E(HARM)=9.523 E(CDIH)=2.504 E(NCS )=0.000 E(NOE )=10.904 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-20110.045 grad(E)=0.979 E(BOND)=565.729 E(ANGL)=149.970 | | E(DIHE)=457.522 E(IMPR)=18.656 E(VDW )=1514.369 E(ELEC)=-22840.125 | | E(HARM)=10.713 E(CDIH)=2.425 E(NCS )=0.000 E(NOE )=10.696 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20111.685 grad(E)=1.389 E(BOND)=566.251 E(ANGL)=151.093 | | E(DIHE)=457.704 E(IMPR)=19.440 E(VDW )=1514.677 E(ELEC)=-22845.905 | | E(HARM)=11.628 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=10.573 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-20119.561 grad(E)=1.452 E(BOND)=563.429 E(ANGL)=153.514 | | E(DIHE)=458.079 E(IMPR)=21.446 E(VDW )=1516.395 E(ELEC)=-22860.166 | | E(HARM)=14.286 E(CDIH)=3.201 E(NCS )=0.000 E(NOE )=10.254 | | 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= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-20119.942 grad(E)=1.173 E(BOND)=562.658 E(ANGL)=152.755 | | E(DIHE)=458.007 E(IMPR)=21.072 E(VDW )=1516.041 E(ELEC)=-22857.641 | | E(HARM)=13.771 E(CDIH)=3.092 E(NCS )=0.000 E(NOE )=10.303 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-20127.732 grad(E)=0.899 E(BOND)=559.987 E(ANGL)=152.207 | | E(DIHE)=458.302 E(IMPR)=22.194 E(VDW )=1516.880 E(ELEC)=-22865.483 | | E(HARM)=15.492 E(CDIH)=2.658 E(NCS )=0.000 E(NOE )=10.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-20128.712 grad(E)=1.206 E(BOND)=560.489 E(ANGL)=152.538 | | E(DIHE)=458.461 E(IMPR)=22.798 E(VDW )=1517.395 E(ELEC)=-22869.440 | | E(HARM)=16.450 E(CDIH)=2.687 E(NCS )=0.000 E(NOE )=9.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-20134.703 grad(E)=1.608 E(BOND)=563.235 E(ANGL)=155.361 | | E(DIHE)=458.828 E(IMPR)=24.565 E(VDW )=1516.613 E(ELEC)=-22885.576 | | E(HARM)=19.656 E(CDIH)=2.894 E(NCS )=0.000 E(NOE )=9.722 | | E(COUP)=0.000 E(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 =-20135.380 grad(E)=1.186 E(BOND)=561.158 E(ANGL)=154.273 | | E(DIHE)=458.733 E(IMPR)=24.116 E(VDW )=1516.752 E(ELEC)=-22881.671 | | E(HARM)=18.824 E(CDIH)=2.678 E(NCS )=0.000 E(NOE )=9.757 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-20143.434 grad(E)=0.888 E(BOND)=559.802 E(ANGL)=156.591 | | E(DIHE)=459.157 E(IMPR)=25.277 E(VDW )=1513.964 E(ELEC)=-22891.434 | | E(HARM)=21.432 E(CDIH)=2.306 E(NCS )=0.000 E(NOE )=9.470 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-20143.966 grad(E)=1.113 E(BOND)=560.451 E(ANGL)=157.898 | | E(DIHE)=459.306 E(IMPR)=25.693 E(VDW )=1513.112 E(ELEC)=-22894.683 | | E(HARM)=22.382 E(CDIH)=2.487 E(NCS )=0.000 E(NOE )=9.388 | | 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= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-20150.376 grad(E)=1.305 E(BOND)=560.475 E(ANGL)=162.122 | | E(DIHE)=459.791 E(IMPR)=27.135 E(VDW )=1509.390 E(ELEC)=-22906.406 | | E(HARM)=25.823 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=9.105 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= -0.0001 ----------------------- | Etotal =-20150.523 grad(E)=1.127 E(BOND)=559.804 E(ANGL)=161.369 | | E(DIHE)=459.725 E(IMPR)=26.936 E(VDW )=1509.849 E(ELEC)=-22904.875 | | E(HARM)=25.343 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=9.137 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0007 ----------------------- | Etotal =-20156.478 grad(E)=1.078 E(BOND)=560.474 E(ANGL)=165.079 | | E(DIHE)=460.396 E(IMPR)=28.324 E(VDW )=1506.337 E(ELEC)=-22916.469 | | E(HARM)=28.623 E(CDIH)=1.741 E(NCS )=0.000 E(NOE )=9.017 | | E(COUP)=0.000 E(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 =-20156.529 grad(E)=0.983 E(BOND)=560.075 E(ANGL)=164.639 | | E(DIHE)=460.337 E(IMPR)=28.200 E(VDW )=1506.619 E(ELEC)=-22915.485 | | E(HARM)=28.327 E(CDIH)=1.735 E(NCS )=0.000 E(NOE )=9.025 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-20161.214 grad(E)=0.905 E(BOND)=559.411 E(ANGL)=166.822 | | E(DIHE)=460.828 E(IMPR)=29.014 E(VDW )=1504.824 E(ELEC)=-22923.305 | | E(HARM)=30.694 E(CDIH)=1.719 E(NCS )=0.000 E(NOE )=8.778 | | E(COUP)=0.000 E(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 =-20161.216 grad(E)=0.926 E(BOND)=559.467 E(ANGL)=166.894 | | E(DIHE)=460.840 E(IMPR)=29.035 E(VDW )=1504.784 E(ELEC)=-22923.489 | | E(HARM)=30.753 E(CDIH)=1.726 E(NCS )=0.000 E(NOE )=8.773 | | E(COUP)=0.000 E(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 =-20165.608 grad(E)=0.857 E(BOND)=558.135 E(ANGL)=169.162 | | E(DIHE)=461.384 E(IMPR)=29.649 E(VDW )=1503.549 E(ELEC)=-22930.837 | | E(HARM)=32.941 E(CDIH)=1.879 E(NCS )=0.000 E(NOE )=8.533 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-20165.619 grad(E)=0.902 E(BOND)=558.205 E(ANGL)=169.336 | | E(DIHE)=461.414 E(IMPR)=29.684 E(VDW )=1503.486 E(ELEC)=-22931.237 | | E(HARM)=33.066 E(CDIH)=1.905 E(NCS )=0.000 E(NOE )=8.522 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-20169.407 grad(E)=0.900 E(BOND)=557.527 E(ANGL)=170.509 | | E(DIHE)=461.921 E(IMPR)=30.251 E(VDW )=1502.398 E(ELEC)=-22938.133 | | E(HARM)=35.263 E(CDIH)=2.482 E(NCS )=0.000 E(NOE )=8.374 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-20169.438 grad(E)=0.824 E(BOND)=557.370 E(ANGL)=170.345 | | E(DIHE)=461.878 E(IMPR)=30.201 E(VDW )=1502.480 E(ELEC)=-22937.570 | | E(HARM)=35.075 E(CDIH)=2.400 E(NCS )=0.000 E(NOE )=8.384 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-20173.296 grad(E)=0.715 E(BOND)=557.476 E(ANGL)=170.939 | | E(DIHE)=462.133 E(IMPR)=30.688 E(VDW )=1501.934 E(ELEC)=-22943.614 | | E(HARM)=36.712 E(CDIH)=2.235 E(NCS )=0.000 E(NOE )=8.200 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-20173.466 grad(E)=0.874 E(BOND)=558.009 E(ANGL)=171.280 | | E(DIHE)=462.203 E(IMPR)=30.825 E(VDW )=1501.814 E(ELEC)=-22945.179 | | E(HARM)=37.161 E(CDIH)=2.264 E(NCS )=0.000 E(NOE )=8.158 | | 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= 36 ------ stepsize= 0.0007 ----------------------- | Etotal =-20176.801 grad(E)=0.882 E(BOND)=558.275 E(ANGL)=172.878 | | E(DIHE)=462.556 E(IMPR)=31.704 E(VDW )=1500.987 E(ELEC)=-22952.954 | | E(HARM)=39.432 E(CDIH)=2.227 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-20176.899 grad(E)=0.746 E(BOND)=557.837 E(ANGL)=172.530 | | E(DIHE)=462.503 E(IMPR)=31.570 E(VDW )=1501.093 E(ELEC)=-22951.828 | | E(HARM)=39.087 E(CDIH)=2.209 E(NCS )=0.000 E(NOE )=8.101 | | 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= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-20180.157 grad(E)=0.612 E(BOND)=557.249 E(ANGL)=172.546 | | E(DIHE)=462.755 E(IMPR)=32.133 E(VDW )=1500.924 E(ELEC)=-22956.419 | | E(HARM)=40.466 E(CDIH)=2.114 E(NCS )=0.000 E(NOE )=8.076 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0003 ----------------------- | Etotal =-20180.471 grad(E)=0.810 E(BOND)=557.661 E(ANGL)=172.809 | | E(DIHE)=462.865 E(IMPR)=32.385 E(VDW )=1500.882 E(ELEC)=-22958.351 | | E(HARM)=41.079 E(CDIH)=2.130 E(NCS )=0.000 E(NOE )=8.070 | | E(COUP)=0.000 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 674018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-20183.078 grad(E)=0.884 E(BOND)=558.701 E(ANGL)=174.207 | | E(DIHE)=463.220 E(IMPR)=33.158 E(VDW )=1500.260 E(ELEC)=-22965.656 | | E(HARM)=43.030 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=8.089 | | E(COUP)=0.000 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14967 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20226.108 grad(E)=0.922 E(BOND)=558.701 E(ANGL)=174.207 | | E(DIHE)=463.220 E(IMPR)=33.158 E(VDW )=1500.260 E(ELEC)=-22965.656 | | E(HARM)=0.000 E(CDIH)=1.914 E(NCS )=0.000 E(NOE )=8.089 | | E(COUP)=0.000 E(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= 0.0008 ----------------------- | Etotal =-20224.615 grad(E)=1.859 E(BOND)=559.964 E(ANGL)=175.412 | | E(DIHE)=463.303 E(IMPR)=33.674 E(VDW )=1499.277 E(ELEC)=-22966.552 | | E(HARM)=0.055 E(CDIH)=2.050 E(NCS )=0.000 E(NOE )=8.200 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-20228.281 grad(E)=0.621 E(BOND)=557.097 E(ANGL)=174.215 | | E(DIHE)=463.251 E(IMPR)=33.379 E(VDW )=1499.815 E(ELEC)=-22966.046 | | E(HARM)=0.010 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=8.134 | | E(COUP)=0.000 E(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 =-20229.779 grad(E)=0.428 E(BOND)=556.596 E(ANGL)=174.578 | | E(DIHE)=463.272 E(IMPR)=33.665 E(VDW )=1499.462 E(ELEC)=-22967.289 | | E(HARM)=0.028 E(CDIH)=1.788 E(NCS )=0.000 E(NOE )=8.120 | | 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= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-20230.329 grad(E)=0.584 E(BOND)=556.680 E(ANGL)=175.266 | | E(DIHE)=463.298 E(IMPR)=33.981 E(VDW )=1499.097 E(ELEC)=-22968.630 | | E(HARM)=0.063 E(CDIH)=1.810 E(NCS )=0.000 E(NOE )=8.106 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0007 ----------------------- | Etotal =-20232.448 grad(E)=0.600 E(BOND)=556.569 E(ANGL)=176.882 | | E(DIHE)=463.483 E(IMPR)=34.808 E(VDW )=1498.060 E(ELEC)=-22972.287 | | E(HARM)=0.169 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=8.098 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0002 ----------------------- | Etotal =-20232.518 grad(E)=0.715 E(BOND)=556.786 E(ANGL)=177.332 | | E(DIHE)=463.524 E(IMPR)=34.991 E(VDW )=1497.845 E(ELEC)=-22973.079 | | E(HARM)=0.202 E(CDIH)=1.785 E(NCS )=0.000 E(NOE )=8.098 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0006 ----------------------- | Etotal =-20235.303 grad(E)=0.562 E(BOND)=555.880 E(ANGL)=179.458 | | E(DIHE)=463.849 E(IMPR)=36.242 E(VDW )=1496.603 E(ELEC)=-22978.034 | | E(HARM)=0.454 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=8.204 | | E(COUP)=0.000 E(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 =-20235.519 grad(E)=0.723 E(BOND)=555.991 E(ANGL)=180.457 | | E(DIHE)=463.972 E(IMPR)=36.716 E(VDW )=1496.179 E(ELEC)=-22979.853 | | E(HARM)=0.581 E(CDIH)=2.189 E(NCS )=0.000 E(NOE )=8.248 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0008 ----------------------- | Etotal =-20238.081 grad(E)=0.814 E(BOND)=557.024 E(ANGL)=184.562 | | E(DIHE)=464.376 E(IMPR)=38.698 E(VDW )=1494.597 E(ELEC)=-22988.581 | | E(HARM)=1.229 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=8.283 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= -0.0001 ----------------------- | Etotal =-20238.134 grad(E)=0.708 E(BOND)=556.657 E(ANGL)=183.974 | | E(DIHE)=464.324 E(IMPR)=38.443 E(VDW )=1494.781 E(ELEC)=-22987.488 | | E(HARM)=1.131 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=8.277 | | 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= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-20240.979 grad(E)=0.598 E(BOND)=557.139 E(ANGL)=186.325 | | E(DIHE)=464.761 E(IMPR)=40.186 E(VDW )=1493.695 E(ELEC)=-22994.979 | | E(HARM)=1.867 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=8.296 | | E(COUP)=0.000 E(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 =-20241.028 grad(E)=0.679 E(BOND)=557.430 E(ANGL)=186.759 | | E(DIHE)=464.828 E(IMPR)=40.452 E(VDW )=1493.548 E(ELEC)=-22996.096 | | E(HARM)=1.998 E(CDIH)=1.753 E(NCS )=0.000 E(NOE )=8.301 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0008 ----------------------- | Etotal =-20243.444 grad(E)=0.740 E(BOND)=558.013 E(ANGL)=189.161 | | E(DIHE)=465.182 E(IMPR)=42.056 E(VDW )=1493.170 E(ELEC)=-23004.005 | | E(HARM)=3.038 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=8.278 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= -0.0001 ----------------------- | Etotal =-20243.464 grad(E)=0.677 E(BOND)=557.815 E(ANGL)=188.916 | | E(DIHE)=465.152 E(IMPR)=41.920 E(VDW )=1493.195 E(ELEC)=-23003.345 | | E(HARM)=2.941 E(CDIH)=1.664 E(NCS )=0.000 E(NOE )=8.279 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-20246.098 grad(E)=0.651 E(BOND)=557.149 E(ANGL)=190.239 | | E(DIHE)=465.602 E(IMPR)=43.024 E(VDW )=1493.401 E(ELEC)=-23009.569 | | E(HARM)=4.047 E(CDIH)=1.835 E(NCS )=0.000 E(NOE )=8.174 | | E(COUP)=0.000 E(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 =-20246.118 grad(E)=0.709 E(BOND)=557.208 E(ANGL)=190.418 | | E(DIHE)=465.646 E(IMPR)=43.130 E(VDW )=1493.427 E(ELEC)=-23010.156 | | E(HARM)=4.164 E(CDIH)=1.880 E(NCS )=0.000 E(NOE )=8.166 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-20248.705 grad(E)=0.712 E(BOND)=557.187 E(ANGL)=191.276 | | E(DIHE)=466.030 E(IMPR)=44.087 E(VDW )=1494.149 E(ELEC)=-23016.797 | | E(HARM)=5.594 E(CDIH)=1.657 E(NCS )=0.000 E(NOE )=8.111 | | E(COUP)=0.000 E(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 =-20248.706 grad(E)=0.695 E(BOND)=557.151 E(ANGL)=191.243 | | E(DIHE)=466.021 E(IMPR)=44.065 E(VDW )=1494.131 E(ELEC)=-23016.646 | | E(HARM)=5.558 E(CDIH)=1.659 E(NCS )=0.000 E(NOE )=8.112 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-20251.693 grad(E)=0.643 E(BOND)=556.334 E(ANGL)=191.340 | | E(DIHE)=466.352 E(IMPR)=44.678 E(VDW )=1494.978 E(ELEC)=-23022.191 | | E(HARM)=7.052 E(CDIH)=1.720 E(NCS )=0.000 E(NOE )=8.044 | | E(COUP)=0.000 E(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 =-20251.818 grad(E)=0.784 E(BOND)=556.492 E(ANGL)=191.518 | | E(DIHE)=466.437 E(IMPR)=44.840 E(VDW )=1495.209 E(ELEC)=-23023.585 | | E(HARM)=7.466 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=8.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-20254.557 grad(E)=0.794 E(BOND)=556.049 E(ANGL)=192.780 | | E(DIHE)=466.844 E(IMPR)=45.453 E(VDW )=1495.242 E(ELEC)=-23030.278 | | E(HARM)=9.667 E(CDIH)=1.763 E(NCS )=0.000 E(NOE )=7.922 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-20254.593 grad(E)=0.710 E(BOND)=555.897 E(ANGL)=192.583 | | E(DIHE)=466.801 E(IMPR)=45.386 E(VDW )=1495.230 E(ELEC)=-23029.591 | | E(HARM)=9.423 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=7.931 | | E(COUP)=0.000 E(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 =-20257.629 grad(E)=0.556 E(BOND)=556.220 E(ANGL)=193.073 | | E(DIHE)=467.095 E(IMPR)=45.624 E(VDW )=1494.598 E(ELEC)=-23035.230 | | E(HARM)=11.128 E(CDIH)=1.953 E(NCS )=0.000 E(NOE )=7.909 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0003 ----------------------- | Etotal =-20257.983 grad(E)=0.744 E(BOND)=556.955 E(ANGL)=193.569 | | E(DIHE)=467.240 E(IMPR)=45.758 E(VDW )=1494.334 E(ELEC)=-23037.940 | | E(HARM)=12.021 E(CDIH)=2.175 E(NCS )=0.000 E(NOE )=7.907 | | E(COUP)=0.000 E(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= 0.0008 ----------------------- | Etotal =-20259.766 grad(E)=0.971 E(BOND)=558.643 E(ANGL)=195.007 | | E(DIHE)=467.620 E(IMPR)=46.148 E(VDW )=1492.454 E(ELEC)=-23044.239 | | E(HARM)=14.833 E(CDIH)=1.872 E(NCS )=0.000 E(NOE )=7.897 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= -0.0003 ----------------------- | Etotal =-20260.281 grad(E)=0.618 E(BOND)=557.392 E(ANGL)=194.332 | | E(DIHE)=467.494 E(IMPR)=46.008 E(VDW )=1493.030 E(ELEC)=-23042.206 | | E(HARM)=13.879 E(CDIH)=1.897 E(NCS )=0.000 E(NOE )=7.895 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0006 ----------------------- | Etotal =-20262.242 grad(E)=0.438 E(BOND)=557.534 E(ANGL)=195.063 | | E(DIHE)=467.663 E(IMPR)=46.191 E(VDW )=1491.985 E(ELEC)=-23045.284 | | E(HARM)=15.123 E(CDIH)=1.591 E(NCS )=0.000 E(NOE )=7.892 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-20262.360 grad(E)=0.534 E(BOND)=557.831 E(ANGL)=195.417 | | E(DIHE)=467.718 E(IMPR)=46.255 E(VDW )=1491.675 E(ELEC)=-23046.245 | | E(HARM)=15.532 E(CDIH)=1.565 E(NCS )=0.000 E(NOE )=7.893 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0007 ----------------------- | Etotal =-20263.378 grad(E)=0.665 E(BOND)=557.726 E(ANGL)=197.128 | | E(DIHE)=467.888 E(IMPR)=46.337 E(VDW )=1490.391 E(ELEC)=-23049.040 | | E(HARM)=16.655 E(CDIH)=1.563 E(NCS )=0.000 E(NOE )=7.975 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-20263.513 grad(E)=0.478 E(BOND)=557.481 E(ANGL)=196.607 | | E(DIHE)=467.844 E(IMPR)=46.312 E(VDW )=1490.710 E(ELEC)=-23048.327 | | E(HARM)=16.359 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=7.952 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0005 ----------------------- | Etotal =-20264.729 grad(E)=0.350 E(BOND)=556.425 E(ANGL)=197.983 | | E(DIHE)=467.977 E(IMPR)=46.325 E(VDW )=1489.885 E(ELEC)=-23049.820 | | E(HARM)=16.926 E(CDIH)=1.562 E(NCS )=0.000 E(NOE )=8.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0003 ----------------------- | Etotal =-20264.879 grad(E)=0.461 E(BOND)=556.153 E(ANGL)=198.795 | | E(DIHE)=468.045 E(IMPR)=46.338 E(VDW )=1489.492 E(ELEC)=-23050.561 | | E(HARM)=17.221 E(CDIH)=1.600 E(NCS )=0.000 E(NOE )=8.038 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0008 ----------------------- | Etotal =-20265.710 grad(E)=0.631 E(BOND)=555.744 E(ANGL)=200.014 | | E(DIHE)=468.327 E(IMPR)=46.358 E(VDW )=1488.918 E(ELEC)=-23052.762 | | E(HARM)=17.845 E(CDIH)=1.767 E(NCS )=0.000 E(NOE )=8.079 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-20265.819 grad(E)=0.460 E(BOND)=555.660 E(ANGL)=199.640 | | E(DIHE)=468.254 E(IMPR)=46.349 E(VDW )=1489.055 E(ELEC)=-23052.204 | | E(HARM)=17.680 E(CDIH)=1.680 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= 36 ------ stepsize= 0.0006 ----------------------- | Etotal =-20266.896 grad(E)=0.393 E(BOND)=555.442 E(ANGL)=199.879 | | E(DIHE)=468.391 E(IMPR)=46.483 E(VDW )=1488.522 E(ELEC)=-23053.269 | | E(HARM)=18.033 E(CDIH)=1.474 E(NCS )=0.000 E(NOE )=8.151 | | 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= 37 ------ stepsize= 0.0001 ----------------------- | Etotal =-20266.923 grad(E)=0.454 E(BOND)=555.492 E(ANGL)=199.965 | | E(DIHE)=468.416 E(IMPR)=46.510 E(VDW )=1488.430 E(ELEC)=-23053.466 | | E(HARM)=18.103 E(CDIH)=1.459 E(NCS )=0.000 E(NOE )=8.168 | | 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= 38 ------ stepsize= 0.0007 ----------------------- | Etotal =-20267.756 grad(E)=0.525 E(BOND)=556.448 E(ANGL)=198.970 | | E(DIHE)=468.653 E(IMPR)=46.759 E(VDW )=1487.768 E(ELEC)=-23054.625 | | E(HARM)=18.462 E(CDIH)=1.589 E(NCS )=0.000 E(NOE )=8.220 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-20267.801 grad(E)=0.425 E(BOND)=556.147 E(ANGL)=199.114 | | E(DIHE)=468.609 E(IMPR)=46.710 E(VDW )=1487.884 E(ELEC)=-23054.412 | | E(HARM)=18.391 E(CDIH)=1.548 E(NCS )=0.000 E(NOE )=8.209 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0006 ----------------------- | Etotal =-20268.639 grad(E)=0.335 E(BOND)=557.342 E(ANGL)=197.155 | | E(DIHE)=468.709 E(IMPR)=46.908 E(VDW )=1487.802 E(ELEC)=-23055.024 | | E(HARM)=18.528 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=8.181 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28461 -7.04393 -26.21775 velocity [A/ps] : -0.00235 0.01371 0.00089 ang. mom. [amu A/ps] : 8752.30655-131589.23010 -37614.31277 kin. ener. [Kcal/mol] : 0.05794 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28461 -7.04393 -26.21775 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)=-18788.188 E(kin)=1498.978 temperature=100.798 | | Etotal =-20287.166 grad(E)=0.389 E(BOND)=557.342 E(ANGL)=197.155 | | E(DIHE)=468.709 E(IMPR)=46.908 E(VDW )=1487.802 E(ELEC)=-23055.024 | | E(HARM)=0.000 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=8.181 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674103 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17038.897 E(kin)=1218.624 temperature=81.946 | | Etotal =-18257.521 grad(E)=16.630 E(BOND)=1109.005 E(ANGL)=556.058 | | E(DIHE)=484.575 E(IMPR)=79.101 E(VDW )=1479.415 E(ELEC)=-22360.306 | | E(HARM)=377.411 E(CDIH)=5.685 E(NCS )=0.000 E(NOE )=11.535 | | 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)=-17778.656 E(kin)=1200.314 temperature=80.714 | | Etotal =-18978.970 grad(E)=12.988 E(BOND)=850.782 E(ANGL)=445.128 | | E(DIHE)=475.377 E(IMPR)=63.887 E(VDW )=1508.286 E(ELEC)=-22642.443 | | E(HARM)=306.209 E(CDIH)=3.687 E(NCS )=0.000 E(NOE )=10.117 | | E(COUP)=0.000 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)=558.572 E(kin)=147.252 temperature=9.902 | | Etotal =491.532 grad(E)=2.456 E(BOND)=91.832 E(ANGL)=87.371 | | E(DIHE)=4.222 E(IMPR)=8.872 E(VDW )=35.189 E(ELEC)=258.439 | | E(HARM)=126.078 E(CDIH)=1.185 E(NCS )=0.000 E(NOE )=1.233 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674120 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17329.513 E(kin)=1509.700 temperature=101.519 | | Etotal =-18839.213 grad(E)=15.311 E(BOND)=852.465 E(ANGL)=549.499 | | E(DIHE)=493.900 E(IMPR)=74.724 E(VDW )=1565.954 E(ELEC)=-22722.883 | | E(HARM)=331.182 E(CDIH)=4.118 E(NCS )=0.000 E(NOE )=11.829 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17120.942 E(kin)=1546.010 temperature=103.960 | | Etotal =-18666.953 grad(E)=14.786 E(BOND)=919.107 E(ANGL)=522.756 | | E(DIHE)=491.288 E(IMPR)=79.891 E(VDW )=1526.746 E(ELEC)=-22581.459 | | E(HARM)=357.223 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=13.053 | | 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)=131.696 E(kin)=126.945 temperature=8.536 | | Etotal =189.880 grad(E)=1.731 E(BOND)=85.736 E(ANGL)=61.225 | | E(DIHE)=2.051 E(IMPR)=3.066 E(VDW )=22.895 E(ELEC)=125.553 | | E(HARM)=27.049 E(CDIH)=0.621 E(NCS )=0.000 E(NOE )=1.464 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17449.799 E(kin)=1373.162 temperature=92.337 | | Etotal =-18822.961 grad(E)=13.887 E(BOND)=884.945 E(ANGL)=483.942 | | E(DIHE)=483.332 E(IMPR)=71.889 E(VDW )=1517.516 E(ELEC)=-22611.951 | | E(HARM)=331.716 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=11.585 | | E(COUP)=0.000 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)=522.322 E(kin)=220.852 temperature=14.851 | | Etotal =403.940 grad(E)=2.307 E(BOND)=95.179 E(ANGL)=84.839 | | E(DIHE)=8.620 E(IMPR)=10.396 E(VDW )=31.087 E(ELEC)=205.443 | | E(HARM)=94.680 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=1.997 | | E(COUP)=0.000 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 674299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674342 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17237.420 E(kin)=1504.338 temperature=101.158 | | Etotal =-18741.758 grad(E)=14.144 E(BOND)=896.517 E(ANGL)=486.977 | | E(DIHE)=489.773 E(IMPR)=71.516 E(VDW )=1535.738 E(ELEC)=-22575.848 | | E(HARM)=336.192 E(CDIH)=5.064 E(NCS )=0.000 E(NOE )=12.313 | | E(COUP)=0.000 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)=-17282.535 E(kin)=1471.848 temperature=98.973 | | Etotal =-18754.383 grad(E)=14.365 E(BOND)=910.128 E(ANGL)=502.905 | | E(DIHE)=492.478 E(IMPR)=69.064 E(VDW )=1551.081 E(ELEC)=-22637.319 | | E(HARM)=341.785 E(CDIH)=4.283 E(NCS )=0.000 E(NOE )=11.212 | | E(COUP)=0.000 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)=37.419 E(kin)=90.603 temperature=6.093 | | Etotal =92.559 grad(E)=1.338 E(BOND)=71.507 E(ANGL)=37.964 | | E(DIHE)=1.416 E(IMPR)=2.801 E(VDW )=8.807 E(ELEC)=36.067 | | E(HARM)=7.074 E(CDIH)=0.592 E(NCS )=0.000 E(NOE )=1.161 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-17394.045 E(kin)=1406.057 temperature=94.549 | | Etotal =-18800.102 grad(E)=14.047 E(BOND)=893.339 E(ANGL)=490.263 | | E(DIHE)=486.381 E(IMPR)=70.947 E(VDW )=1528.704 E(ELEC)=-22620.407 | | E(HARM)=335.072 E(CDIH)=4.137 E(NCS )=0.000 E(NOE )=11.461 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=434.239 E(kin)=193.436 temperature=13.007 | | Etotal =335.677 grad(E)=2.049 E(BOND)=88.796 E(ANGL)=73.204 | | E(DIHE)=8.294 E(IMPR)=8.743 E(VDW )=30.340 E(ELEC)=169.453 | | E(HARM)=77.559 E(CDIH)=0.905 E(NCS )=0.000 E(NOE )=1.771 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673921 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17288.479 E(kin)=1490.813 temperature=100.249 | | Etotal =-18779.292 grad(E)=14.036 E(BOND)=876.585 E(ANGL)=488.719 | | E(DIHE)=483.064 E(IMPR)=68.410 E(VDW )=1518.676 E(ELEC)=-22568.594 | | E(HARM)=334.503 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=11.099 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17260.558 E(kin)=1496.781 temperature=100.650 | | Etotal =-18757.339 grad(E)=14.409 E(BOND)=890.086 E(ANGL)=492.227 | | E(DIHE)=486.477 E(IMPR)=72.105 E(VDW )=1539.586 E(ELEC)=-22595.633 | | E(HARM)=342.702 E(CDIH)=4.309 E(NCS )=0.000 E(NOE )=10.801 | | E(COUP)=0.000 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)=15.115 E(kin)=63.547 temperature=4.273 | | Etotal =60.809 grad(E)=0.752 E(BOND)=57.074 E(ANGL)=20.696 | | E(DIHE)=1.886 E(IMPR)=1.058 E(VDW )=9.808 E(ELEC)=35.477 | | E(HARM)=8.186 E(CDIH)=1.195 E(NCS )=0.000 E(NOE )=0.784 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-17360.673 E(kin)=1428.738 temperature=96.075 | | Etotal =-18789.411 grad(E)=14.137 E(BOND)=892.526 E(ANGL)=490.754 | | E(DIHE)=486.405 E(IMPR)=71.237 E(VDW )=1531.425 E(ELEC)=-22614.213 | | E(HARM)=336.980 E(CDIH)=4.180 E(NCS )=0.000 E(NOE )=11.296 | | E(COUP)=0.000 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)=380.554 E(kin)=174.974 temperature=11.766 | | Etotal =292.877 grad(E)=1.820 E(BOND)=82.036 E(ANGL)=64.241 | | E(DIHE)=7.245 E(IMPR)=7.607 E(VDW )=27.141 E(ELEC)=148.208 | | E(HARM)=67.374 E(CDIH)=0.988 E(NCS )=0.000 E(NOE )=1.609 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28236 -7.04194 -26.21827 velocity [A/ps] : -0.00016 -0.00367 -0.03357 ang. mom. [amu A/ps] : 121053.74302 36707.29732 -12750.47209 kin. ener. [Kcal/mol] : 0.33995 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28236 -7.04194 -26.21827 velocity [A/ps] : -0.02595 0.02095 -0.01321 ang. mom. [amu A/ps] :-129895.27198 19216.37305 141339.58418 kin. ener. [Kcal/mol] : 0.38360 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28236 -7.04194 -26.21827 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)=-16094.372 E(kin)=3019.423 temperature=203.039 | | Etotal =-19113.795 grad(E)=13.687 E(BOND)=876.585 E(ANGL)=488.719 | | E(DIHE)=483.064 E(IMPR)=68.410 E(VDW )=1518.676 E(ELEC)=-22568.594 | | E(HARM)=0.000 E(CDIH)=8.246 E(NCS )=0.000 E(NOE )=11.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673820 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-13977.457 E(kin)=2740.488 temperature=184.282 | | Etotal =-16717.945 grad(E)=22.529 E(BOND)=1571.986 E(ANGL)=899.644 | | E(DIHE)=494.019 E(IMPR)=95.264 E(VDW )=1482.371 E(ELEC)=-21963.425 | | E(HARM)=679.926 E(CDIH)=5.975 E(NCS )=0.000 E(NOE )=16.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14832.377 E(kin)=2624.386 temperature=176.475 | | Etotal =-17456.763 grad(E)=20.112 E(BOND)=1293.719 E(ANGL)=768.873 | | E(DIHE)=488.991 E(IMPR)=79.440 E(VDW )=1541.155 E(ELEC)=-22248.462 | | E(HARM)=599.324 E(CDIH)=6.351 E(NCS )=0.000 E(NOE )=13.844 | | 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)=698.145 E(kin)=192.161 temperature=12.922 | | Etotal =596.927 grad(E)=1.812 E(BOND)=118.412 E(ANGL)=97.651 | | E(DIHE)=2.498 E(IMPR)=9.645 E(VDW )=45.112 E(ELEC)=246.549 | | E(HARM)=236.054 E(CDIH)=2.710 E(NCS )=0.000 E(NOE )=2.820 | | E(COUP)=0.000 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 673523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673714 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14183.796 E(kin)=3029.998 temperature=203.750 | | Etotal =-17213.794 grad(E)=21.973 E(BOND)=1363.035 E(ANGL)=875.676 | | E(DIHE)=497.588 E(IMPR)=89.829 E(VDW )=1622.184 E(ELEC)=-22313.282 | | E(HARM)=626.372 E(CDIH)=11.113 E(NCS )=0.000 E(NOE )=13.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14008.273 E(kin)=3017.582 temperature=202.915 | | Etotal =-17025.856 grad(E)=21.685 E(BOND)=1402.177 E(ANGL)=861.263 | | E(DIHE)=496.300 E(IMPR)=93.131 E(VDW )=1534.254 E(ELEC)=-22077.465 | | E(HARM)=642.641 E(CDIH)=7.210 E(NCS )=0.000 E(NOE )=14.633 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=97.171 E(kin)=114.428 temperature=7.695 | | Etotal =161.197 grad(E)=1.090 E(BOND)=97.468 E(ANGL)=58.961 | | E(DIHE)=2.181 E(IMPR)=4.319 E(VDW )=40.604 E(ELEC)=143.204 | | E(HARM)=7.750 E(CDIH)=1.936 E(NCS )=0.000 E(NOE )=1.533 | | E(COUP)=0.000 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)=-14420.325 E(kin)=2820.984 temperature=189.695 | | Etotal =-17241.309 grad(E)=20.898 E(BOND)=1347.948 E(ANGL)=815.068 | | E(DIHE)=492.645 E(IMPR)=86.285 E(VDW )=1537.705 E(ELEC)=-22162.963 | | E(HARM)=620.983 E(CDIH)=6.781 E(NCS )=0.000 E(NOE )=14.238 | | 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 100 steps ----------------------- | E(kin)+E(total)=646.692 E(kin)=252.311 temperature=16.966 | | Etotal =487.415 grad(E)=1.690 E(BOND)=121.250 E(ANGL)=92.952 | | E(DIHE)=4.342 E(IMPR)=10.134 E(VDW )=43.056 E(ELEC)=218.991 | | E(HARM)=168.404 E(CDIH)=2.394 E(NCS )=0.000 E(NOE )=2.303 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674193 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14093.027 E(kin)=2916.594 temperature=196.124 | | Etotal =-17009.621 grad(E)=21.668 E(BOND)=1379.984 E(ANGL)=872.603 | | E(DIHE)=503.668 E(IMPR)=94.956 E(VDW )=1539.569 E(ELEC)=-22116.240 | | E(HARM)=696.003 E(CDIH)=5.800 E(NCS )=0.000 E(NOE )=14.035 | | 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)=-14170.477 E(kin)=2955.229 temperature=198.722 | | Etotal =-17125.705 grad(E)=21.386 E(BOND)=1381.393 E(ANGL)=844.221 | | E(DIHE)=501.566 E(IMPR)=88.404 E(VDW )=1576.259 E(ELEC)=-22197.531 | | E(HARM)=660.005 E(CDIH)=6.893 E(NCS )=0.000 E(NOE )=13.084 | | 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)=42.295 E(kin)=86.538 temperature=5.819 | | Etotal =98.939 grad(E)=0.919 E(BOND)=85.604 E(ANGL)=43.644 | | E(DIHE)=1.686 E(IMPR)=3.197 E(VDW )=20.051 E(ELEC)=61.161 | | E(HARM)=29.702 E(CDIH)=2.331 E(NCS )=0.000 E(NOE )=1.413 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14337.042 E(kin)=2865.732 temperature=192.704 | | Etotal =-17202.775 grad(E)=21.061 E(BOND)=1359.097 E(ANGL)=824.786 | | E(DIHE)=495.619 E(IMPR)=86.992 E(VDW )=1550.556 E(ELEC)=-22174.486 | | E(HARM)=633.990 E(CDIH)=6.818 E(NCS )=0.000 E(NOE )=13.854 | | E(COUP)=0.000 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)=541.549 E(kin)=221.227 temperature=14.876 | | Etotal =405.728 grad(E)=1.496 E(BOND)=111.769 E(ANGL)=81.141 | | E(DIHE)=5.586 E(IMPR)=8.536 E(VDW )=41.233 E(ELEC)=182.986 | | E(HARM)=139.782 E(CDIH)=2.374 E(NCS )=0.000 E(NOE )=2.121 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674213 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673472 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673429 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14252.021 E(kin)=3170.322 temperature=213.186 | | Etotal =-17422.342 grad(E)=19.974 E(BOND)=1308.314 E(ANGL)=757.422 | | E(DIHE)=494.788 E(IMPR)=81.605 E(VDW )=1550.861 E(ELEC)=-22256.794 | | E(HARM)=622.140 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=13.067 | | 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)=-14139.169 E(kin)=3007.424 temperature=202.232 | | Etotal =-17146.593 grad(E)=21.371 E(BOND)=1372.589 E(ANGL)=844.067 | | E(DIHE)=498.044 E(IMPR)=93.859 E(VDW )=1554.590 E(ELEC)=-22195.274 | | E(HARM)=663.763 E(CDIH)=6.805 E(NCS )=0.000 E(NOE )=14.964 | | E(COUP)=0.000 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)=52.638 E(kin)=74.529 temperature=5.012 | | Etotal =99.922 grad(E)=0.747 E(BOND)=85.937 E(ANGL)=39.700 | | E(DIHE)=4.186 E(IMPR)=3.595 E(VDW )=19.699 E(ELEC)=64.234 | | E(HARM)=14.456 E(CDIH)=2.010 E(NCS )=0.000 E(NOE )=2.039 | | E(COUP)=0.000 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)=-14287.574 E(kin)=2901.155 temperature=195.086 | | Etotal =-17188.729 grad(E)=21.138 E(BOND)=1362.470 E(ANGL)=829.606 | | E(DIHE)=496.225 E(IMPR)=88.708 E(VDW )=1551.565 E(ELEC)=-22179.683 | | E(HARM)=641.433 E(CDIH)=6.815 E(NCS )=0.000 E(NOE )=14.131 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=477.484 E(kin)=204.595 temperature=13.758 | | Etotal =355.738 grad(E)=1.355 E(BOND)=106.064 E(ANGL)=73.496 | | E(DIHE)=5.375 E(IMPR)=8.169 E(VDW )=37.084 E(ELEC)=161.942 | | E(HARM)=121.954 E(CDIH)=2.288 E(NCS )=0.000 E(NOE )=2.155 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28408 -7.04260 -26.21917 velocity [A/ps] : -0.03894 -0.00920 0.01974 ang. mom. [amu A/ps] : -16911.82687 -3439.91440 16193.73979 kin. ener. [Kcal/mol] : 0.59343 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28408 -7.04260 -26.21917 velocity [A/ps] : -0.00770 0.04747 -0.04309 ang. mom. [amu A/ps] :-245717.30993 260854.10286-172972.30347 kin. ener. [Kcal/mol] : 1.24309 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28408 -7.04260 -26.21917 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)=-13630.366 E(kin)=4414.116 temperature=296.824 | | Etotal =-18044.483 grad(E)=19.519 E(BOND)=1308.314 E(ANGL)=757.422 | | E(DIHE)=494.788 E(IMPR)=81.605 E(VDW )=1550.861 E(ELEC)=-22256.794 | | E(HARM)=0.000 E(CDIH)=6.256 E(NCS )=0.000 E(NOE )=13.067 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-10759.910 E(kin)=4255.882 temperature=286.184 | | Etotal =-15015.792 grad(E)=27.788 E(BOND)=1951.229 E(ANGL)=1293.189 | | E(DIHE)=506.656 E(IMPR)=102.891 E(VDW )=1444.435 E(ELEC)=-21383.068 | | E(HARM)=1038.348 E(CDIH)=12.867 E(NCS )=0.000 E(NOE )=17.660 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11956.363 E(kin)=3990.165 temperature=268.316 | | Etotal =-15946.528 grad(E)=25.199 E(BOND)=1696.031 E(ANGL)=1122.789 | | E(DIHE)=501.339 E(IMPR)=93.247 E(VDW )=1550.560 E(ELEC)=-21790.718 | | E(HARM)=854.400 E(CDIH)=7.324 E(NCS )=0.000 E(NOE )=18.501 | | E(COUP)=0.000 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)=940.261 E(kin)=230.065 temperature=15.471 | | Etotal =814.591 grad(E)=1.831 E(BOND)=127.753 E(ANGL)=124.395 | | E(DIHE)=4.124 E(IMPR)=7.580 E(VDW )=73.903 E(ELEC)=328.181 | | E(HARM)=346.598 E(CDIH)=2.068 E(NCS )=0.000 E(NOE )=2.444 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673537 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673729 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11034.220 E(kin)=4534.375 temperature=304.911 | | Etotal =-15568.594 grad(E)=27.288 E(BOND)=1799.078 E(ANGL)=1249.061 | | E(DIHE)=502.744 E(IMPR)=107.074 E(VDW )=1642.706 E(ELEC)=-21809.937 | | E(HARM)=921.792 E(CDIH)=7.898 E(NCS )=0.000 E(NOE )=10.988 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10815.124 E(kin)=4514.666 temperature=303.586 | | Etotal =-15329.790 grad(E)=27.016 E(BOND)=1856.478 E(ANGL)=1240.410 | | E(DIHE)=507.306 E(IMPR)=108.499 E(VDW )=1539.773 E(ELEC)=-21579.586 | | E(HARM)=968.963 E(CDIH)=8.786 E(NCS )=0.000 E(NOE )=19.581 | | E(COUP)=0.000 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)=116.776 E(kin)=112.121 temperature=7.540 | | Etotal =181.063 grad(E)=1.029 E(BOND)=93.971 E(ANGL)=69.127 | | E(DIHE)=2.326 E(IMPR)=4.036 E(VDW )=59.477 E(ELEC)=152.026 | | E(HARM)=26.823 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=4.579 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-11385.743 E(kin)=4252.415 temperature=285.951 | | Etotal =-15638.159 grad(E)=26.108 E(BOND)=1776.254 E(ANGL)=1181.599 | | E(DIHE)=504.323 E(IMPR)=100.873 E(VDW )=1545.166 E(ELEC)=-21685.152 | | E(HARM)=911.682 E(CDIH)=8.055 E(NCS )=0.000 E(NOE )=19.041 | | 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 100 steps ----------------------- | E(kin)+E(total)=880.040 E(kin)=318.631 temperature=21.426 | | Etotal =665.780 grad(E)=1.741 E(BOND)=137.882 E(ANGL)=116.555 | | E(DIHE)=4.485 E(IMPR)=9.748 E(VDW )=67.295 E(ELEC)=276.679 | | E(HARM)=252.401 E(CDIH)=2.327 E(NCS )=0.000 E(NOE )=3.710 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673940 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-10939.715 E(kin)=4408.344 temperature=296.436 | | Etotal =-15348.059 grad(E)=26.973 E(BOND)=1844.453 E(ANGL)=1235.654 | | E(DIHE)=506.059 E(IMPR)=102.112 E(VDW )=1576.713 E(ELEC)=-21611.916 | | E(HARM)=967.258 E(CDIH)=16.533 E(NCS )=0.000 E(NOE )=15.076 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-11024.303 E(kin)=4441.234 temperature=298.648 | | Etotal =-15465.538 grad(E)=26.676 E(BOND)=1827.696 E(ANGL)=1206.802 | | E(DIHE)=504.911 E(IMPR)=96.329 E(VDW )=1604.260 E(ELEC)=-21699.238 | | E(HARM)=968.022 E(CDIH)=8.307 E(NCS )=0.000 E(NOE )=17.374 | | 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 50 steps ----------------------- | E(kin)+E(total)=47.108 E(kin)=81.293 temperature=5.466 | | Etotal =98.990 grad(E)=0.807 E(BOND)=78.867 E(ANGL)=51.273 | | E(DIHE)=3.481 E(IMPR)=4.434 E(VDW )=24.036 E(ELEC)=48.412 | | E(HARM)=17.682 E(CDIH)=2.628 E(NCS )=0.000 E(NOE )=2.937 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11265.263 E(kin)=4315.355 temperature=290.183 | | Etotal =-15580.619 grad(E)=26.297 E(BOND)=1793.402 E(ANGL)=1190.000 | | E(DIHE)=504.519 E(IMPR)=99.358 E(VDW )=1564.864 E(ELEC)=-21689.847 | | E(HARM)=930.462 E(CDIH)=8.139 E(NCS )=0.000 E(NOE )=18.485 | | 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 150 steps ----------------------- | E(kin)+E(total)=738.975 E(kin)=278.944 temperature=18.757 | | Etotal =552.627 grad(E)=1.520 E(BOND)=123.837 E(ANGL)=100.370 | | E(DIHE)=4.186 E(IMPR)=8.631 E(VDW )=63.148 E(ELEC)=227.727 | | E(HARM)=208.039 E(CDIH)=2.434 E(NCS )=0.000 E(NOE )=3.559 | | E(COUP)=0.000 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 673888 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11045.330 E(kin)=4737.512 temperature=318.571 | | Etotal =-15782.843 grad(E)=25.152 E(BOND)=1674.229 E(ANGL)=1116.572 | | E(DIHE)=504.149 E(IMPR)=103.107 E(VDW )=1575.935 E(ELEC)=-21718.963 | | E(HARM)=938.629 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=18.172 | | E(COUP)=0.000 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)=-10961.327 E(kin)=4486.739 temperature=301.708 | | Etotal =-15448.066 grad(E)=26.730 E(BOND)=1830.849 E(ANGL)=1222.631 | | E(DIHE)=507.990 E(IMPR)=104.567 E(VDW )=1583.368 E(ELEC)=-21696.170 | | E(HARM)=971.502 E(CDIH)=8.106 E(NCS )=0.000 E(NOE )=19.090 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.472 E(kin)=79.538 temperature=5.348 | | Etotal =92.437 grad(E)=0.753 E(BOND)=77.192 E(ANGL)=44.783 | | E(DIHE)=1.459 E(IMPR)=3.396 E(VDW )=17.465 E(ELEC)=76.544 | | E(HARM)=14.564 E(CDIH)=1.919 E(NCS )=0.000 E(NOE )=1.603 | | E(COUP)=0.000 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)=-11189.279 E(kin)=4358.201 temperature=293.064 | | Etotal =-15547.481 grad(E)=26.405 E(BOND)=1802.764 E(ANGL)=1198.158 | | E(DIHE)=505.386 E(IMPR)=100.660 E(VDW )=1569.490 E(ELEC)=-21691.428 | | E(HARM)=940.722 E(CDIH)=8.131 E(NCS )=0.000 E(NOE )=18.637 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=653.498 E(kin)=255.824 temperature=17.203 | | Etotal =484.229 grad(E)=1.382 E(BOND)=115.127 E(ANGL)=90.866 | | E(DIHE)=3.992 E(IMPR)=7.990 E(VDW )=55.957 E(ELEC)=200.915 | | E(HARM)=181.188 E(CDIH)=2.316 E(NCS )=0.000 E(NOE )=3.196 | | E(COUP)=0.000 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] : 9.28412 -7.04504 -26.21958 velocity [A/ps] : 0.02821 0.00173 -0.00388 ang. mom. [amu A/ps] : 3208.36913-204812.42701 -84355.73688 kin. ener. [Kcal/mol] : 0.24265 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28412 -7.04504 -26.21958 velocity [A/ps] : 0.00960 -0.07590 0.03351 ang. mom. [amu A/ps] : 350917.34152 -83846.97564-177524.21933 kin. ener. [Kcal/mol] : 2.07946 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28412 -7.04504 -26.21958 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)=-10778.785 E(kin)=5942.687 temperature=399.612 | | Etotal =-16721.472 grad(E)=24.610 E(BOND)=1674.229 E(ANGL)=1116.572 | | E(DIHE)=504.149 E(IMPR)=103.107 E(VDW )=1575.935 E(ELEC)=-21718.963 | | E(HARM)=0.000 E(CDIH)=5.327 E(NCS )=0.000 E(NOE )=18.172 | | E(COUP)=0.000 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 673723 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673623 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7592.077 E(kin)=5806.806 temperature=390.475 | | Etotal =-13398.883 grad(E)=31.118 E(BOND)=2383.631 E(ANGL)=1573.431 | | E(DIHE)=514.688 E(IMPR)=124.924 E(VDW )=1413.149 E(ELEC)=-20907.305 | | E(HARM)=1463.406 E(CDIH)=12.565 E(NCS )=0.000 E(NOE )=22.628 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8946.394 E(kin)=5423.616 temperature=364.707 | | Etotal =-14370.010 grad(E)=29.393 E(BOND)=2109.739 E(ANGL)=1424.890 | | E(DIHE)=511.439 E(IMPR)=108.731 E(VDW )=1538.180 E(ELEC)=-21265.786 | | E(HARM)=1168.808 E(CDIH)=10.739 E(NCS )=0.000 E(NOE )=23.250 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1067.681 E(kin)=263.605 temperature=17.726 | | Etotal =944.337 grad(E)=1.689 E(BOND)=157.354 E(ANGL)=129.214 | | E(DIHE)=4.224 E(IMPR)=9.028 E(VDW )=124.759 E(ELEC)=343.443 | | E(HARM)=485.051 E(CDIH)=2.854 E(NCS )=0.000 E(NOE )=2.883 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673269 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673182 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673318 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7877.688 E(kin)=5939.630 temperature=399.406 | | Etotal =-13817.318 grad(E)=31.623 E(BOND)=2293.420 E(ANGL)=1616.782 | | E(DIHE)=511.354 E(IMPR)=132.466 E(VDW )=1655.170 E(ELEC)=-21313.528 | | E(HARM)=1255.359 E(CDIH)=9.045 E(NCS )=0.000 E(NOE )=22.614 | | E(COUP)=0.000 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)=-7628.216 E(kin)=6001.707 temperature=403.581 | | Etotal =-13629.922 grad(E)=31.190 E(BOND)=2301.147 E(ANGL)=1559.017 | | E(DIHE)=515.310 E(IMPR)=124.644 E(VDW )=1547.497 E(ELEC)=-21047.162 | | E(HARM)=1335.765 E(CDIH)=9.440 E(NCS )=0.000 E(NOE )=24.420 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=139.046 E(kin)=130.466 temperature=8.773 | | Etotal =210.203 grad(E)=0.897 E(BOND)=110.007 E(ANGL)=69.994 | | E(DIHE)=3.035 E(IMPR)=3.836 E(VDW )=47.550 E(ELEC)=136.350 | | E(HARM)=61.394 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=2.765 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8287.305 E(kin)=5712.662 temperature=384.144 | | Etotal =-13999.966 grad(E)=30.291 E(BOND)=2205.443 E(ANGL)=1491.953 | | E(DIHE)=513.375 E(IMPR)=116.688 E(VDW )=1542.838 E(ELEC)=-21156.474 | | E(HARM)=1252.287 E(CDIH)=10.090 E(NCS )=0.000 E(NOE )=23.835 | | E(COUP)=0.000 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)=1006.994 E(kin)=356.092 temperature=23.945 | | Etotal =777.760 grad(E)=1.623 E(BOND)=166.103 E(ANGL)=123.674 | | E(DIHE)=4.156 E(IMPR)=10.556 E(VDW )=94.523 E(ELEC)=283.233 | | E(HARM)=355.655 E(CDIH)=2.758 E(NCS )=0.000 E(NOE )=2.885 | | 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 673200 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673348 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7777.491 E(kin)=5847.953 temperature=393.242 | | Etotal =-13625.444 grad(E)=31.610 E(BOND)=2285.379 E(ANGL)=1589.057 | | E(DIHE)=512.823 E(IMPR)=118.891 E(VDW )=1612.596 E(ELEC)=-21089.153 | | E(HARM)=1320.870 E(CDIH)=9.653 E(NCS )=0.000 E(NOE )=14.439 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7867.997 E(kin)=5928.697 temperature=398.671 | | Etotal =-13796.694 grad(E)=30.825 E(BOND)=2264.616 E(ANGL)=1524.962 | | E(DIHE)=512.926 E(IMPR)=120.902 E(VDW )=1605.821 E(ELEC)=-21159.799 | | E(HARM)=1301.175 E(CDIH)=10.577 E(NCS )=0.000 E(NOE )=22.127 | | E(COUP)=0.000 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)=51.801 E(kin)=109.886 temperature=7.389 | | Etotal =125.769 grad(E)=0.957 E(BOND)=96.426 E(ANGL)=71.681 | | E(DIHE)=1.809 E(IMPR)=7.352 E(VDW )=30.815 E(ELEC)=80.281 | | E(HARM)=21.713 E(CDIH)=3.299 E(NCS )=0.000 E(NOE )=4.667 | | E(COUP)=0.000 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)=-8147.535 E(kin)=5784.673 temperature=388.986 | | Etotal =-13932.209 grad(E)=30.469 E(BOND)=2225.167 E(ANGL)=1502.956 | | E(DIHE)=513.225 E(IMPR)=118.092 E(VDW )=1563.832 E(ELEC)=-21157.582 | | E(HARM)=1268.583 E(CDIH)=10.252 E(NCS )=0.000 E(NOE )=23.266 | | E(COUP)=0.000 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)=846.162 E(kin)=314.533 temperature=21.151 | | Etotal =646.319 grad(E)=1.458 E(BOND)=149.234 E(ANGL)=110.235 | | E(DIHE)=3.557 E(IMPR)=9.811 E(VDW )=84.584 E(ELEC)=235.864 | | E(HARM)=291.574 E(CDIH)=2.958 E(NCS )=0.000 E(NOE )=3.668 | | E(COUP)=0.000 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 673720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7874.846 E(kin)=6215.829 temperature=417.979 | | Etotal =-14090.675 grad(E)=29.219 E(BOND)=2122.281 E(ANGL)=1454.420 | | E(DIHE)=516.191 E(IMPR)=127.510 E(VDW )=1606.686 E(ELEC)=-21196.691 | | E(HARM)=1258.317 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=12.052 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7770.575 E(kin)=5972.144 temperature=401.593 | | Etotal =-13742.719 grad(E)=30.921 E(BOND)=2266.022 E(ANGL)=1547.652 | | E(DIHE)=515.772 E(IMPR)=126.542 E(VDW )=1566.436 E(ELEC)=-21111.518 | | E(HARM)=1308.418 E(CDIH)=12.108 E(NCS )=0.000 E(NOE )=25.848 | | E(COUP)=0.000 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)=35.859 E(kin)=112.099 temperature=7.538 | | Etotal =126.067 grad(E)=0.986 E(BOND)=96.883 E(ANGL)=62.618 | | E(DIHE)=3.823 E(IMPR)=4.435 E(VDW )=21.633 E(ELEC)=83.801 | | E(HARM)=24.233 E(CDIH)=3.444 E(NCS )=0.000 E(NOE )=6.394 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-8053.295 E(kin)=5831.541 temperature=392.138 | | Etotal =-13884.836 grad(E)=30.582 E(BOND)=2235.381 E(ANGL)=1514.130 | | E(DIHE)=513.862 E(IMPR)=120.205 E(VDW )=1564.483 E(ELEC)=-21146.066 | | E(HARM)=1278.542 E(CDIH)=10.716 E(NCS )=0.000 E(NOE )=23.911 | | E(COUP)=0.000 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)=750.971 E(kin)=289.706 temperature=19.481 | | Etotal =569.212 grad(E)=1.370 E(BOND)=139.150 E(ANGL)=102.316 | | E(DIHE)=3.789 E(IMPR)=9.513 E(VDW )=74.055 E(ELEC)=209.469 | | E(HARM)=253.389 E(CDIH)=3.190 E(NCS )=0.000 E(NOE )=4.644 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28124 -7.04502 -26.22277 velocity [A/ps] : 0.00106 0.03023 -0.10777 ang. mom. [amu A/ps] : 91633.37255 94224.10195 96720.16197 kin. ener. [Kcal/mol] : 3.73484 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28124 -7.04502 -26.22277 velocity [A/ps] : 0.01803 0.03249 -0.06548 ang. mom. [amu A/ps] :-146352.62745 -99639.03908 -42552.77938 kin. ener. [Kcal/mol] : 1.68986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28124 -7.04502 -26.22277 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)=-7871.685 E(kin)=7477.307 temperature=502.806 | | Etotal =-15348.992 grad(E)=28.650 E(BOND)=2122.281 E(ANGL)=1454.420 | | E(DIHE)=516.191 E(IMPR)=127.510 E(VDW )=1606.686 E(ELEC)=-21196.691 | | E(HARM)=0.000 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=12.052 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672589 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672555 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4289.307 E(kin)=7133.633 temperature=479.696 | | Etotal =-11422.940 grad(E)=36.120 E(BOND)=2963.205 E(ANGL)=1938.618 | | E(DIHE)=539.692 E(IMPR)=138.832 E(VDW )=1382.616 E(ELEC)=-20210.726 | | E(HARM)=1799.123 E(CDIH)=6.823 E(NCS )=0.000 E(NOE )=18.878 | | E(COUP)=0.000 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)=-5898.287 E(kin)=6842.201 temperature=460.099 | | Etotal =-12740.488 grad(E)=33.339 E(BOND)=2557.452 E(ANGL)=1768.047 | | E(DIHE)=524.297 E(IMPR)=129.267 E(VDW )=1524.523 E(ELEC)=-20698.339 | | E(HARM)=1422.267 E(CDIH)=11.715 E(NCS )=0.000 E(NOE )=20.283 | | 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)=1202.562 E(kin)=261.073 temperature=17.556 | | Etotal =1106.204 grad(E)=1.657 E(BOND)=173.702 E(ANGL)=142.220 | | E(DIHE)=7.221 E(IMPR)=8.185 E(VDW )=134.648 E(ELEC)=380.641 | | E(HARM)=612.425 E(CDIH)=3.216 E(NCS )=0.000 E(NOE )=4.012 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672831 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673189 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4456.448 E(kin)=7481.776 temperature=503.107 | | Etotal =-11938.224 grad(E)=35.626 E(BOND)=2776.482 E(ANGL)=1984.948 | | E(DIHE)=530.745 E(IMPR)=148.367 E(VDW )=1665.122 E(ELEC)=-20616.089 | | E(HARM)=1544.235 E(CDIH)=7.891 E(NCS )=0.000 E(NOE )=20.075 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4271.562 E(kin)=7472.840 temperature=502.506 | | Etotal =-11744.402 grad(E)=35.261 E(BOND)=2792.263 E(ANGL)=1924.299 | | E(DIHE)=531.647 E(IMPR)=144.767 E(VDW )=1512.002 E(ELEC)=-20298.473 | | E(HARM)=1607.106 E(CDIH)=15.180 E(NCS )=0.000 E(NOE )=26.808 | | 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 50 steps ----------------------- | E(kin)+E(total)=108.078 E(kin)=124.573 temperature=8.377 | | Etotal =178.562 grad(E)=0.874 E(BOND)=112.263 E(ANGL)=78.245 | | E(DIHE)=4.722 E(IMPR)=6.822 E(VDW )=82.130 E(ELEC)=185.239 | | E(HARM)=67.784 E(CDIH)=4.953 E(NCS )=0.000 E(NOE )=6.086 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5084.925 E(kin)=7157.520 temperature=481.303 | | Etotal =-12242.445 grad(E)=34.300 E(BOND)=2674.858 E(ANGL)=1846.173 | | E(DIHE)=527.972 E(IMPR)=137.017 E(VDW )=1518.263 E(ELEC)=-20498.406 | | E(HARM)=1514.686 E(CDIH)=13.448 E(NCS )=0.000 E(NOE )=23.546 | | E(COUP)=0.000 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)=1179.185 E(kin)=375.853 temperature=25.274 | | Etotal =935.859 grad(E)=1.636 E(BOND)=187.541 E(ANGL)=138.846 | | E(DIHE)=7.122 E(IMPR)=10.809 E(VDW )=111.700 E(ELEC)=359.964 | | E(HARM)=445.389 E(CDIH)=4.521 E(NCS )=0.000 E(NOE )=6.100 | | E(COUP)=0.000 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 673117 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673337 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4495.231 E(kin)=7357.695 temperature=494.763 | | Etotal =-11852.926 grad(E)=34.870 E(BOND)=2662.268 E(ANGL)=1910.757 | | E(DIHE)=528.640 E(IMPR)=135.780 E(VDW )=1566.094 E(ELEC)=-20307.355 | | E(HARM)=1610.083 E(CDIH)=12.686 E(NCS )=0.000 E(NOE )=28.121 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4531.921 E(kin)=7436.774 temperature=500.081 | | Etotal =-11968.696 grad(E)=34.946 E(BOND)=2731.043 E(ANGL)=1878.361 | | E(DIHE)=525.783 E(IMPR)=128.943 E(VDW )=1587.610 E(ELEC)=-20457.733 | | E(HARM)=1600.857 E(CDIH)=15.326 E(NCS )=0.000 E(NOE )=21.114 | | E(COUP)=0.000 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)=33.986 E(kin)=108.042 temperature=7.265 | | Etotal =109.756 grad(E)=0.804 E(BOND)=108.759 E(ANGL)=69.532 | | E(DIHE)=3.130 E(IMPR)=8.706 E(VDW )=45.824 E(ELEC)=88.068 | | E(HARM)=18.203 E(CDIH)=5.321 E(NCS )=0.000 E(NOE )=4.426 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4900.590 E(kin)=7250.605 temperature=487.562 | | Etotal =-12151.195 grad(E)=34.515 E(BOND)=2693.586 E(ANGL)=1856.902 | | E(DIHE)=527.242 E(IMPR)=134.326 E(VDW )=1541.378 E(ELEC)=-20484.848 | | E(HARM)=1543.410 E(CDIH)=14.074 E(NCS )=0.000 E(NOE )=22.735 | | E(COUP)=0.000 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)=997.661 E(kin)=339.702 temperature=22.843 | | Etotal =777.533 grad(E)=1.447 E(BOND)=167.607 E(ANGL)=121.218 | | E(DIHE)=6.176 E(IMPR)=10.846 E(VDW )=100.432 E(ELEC)=298.891 | | E(HARM)=366.071 E(CDIH)=4.884 E(NCS )=0.000 E(NOE )=5.714 | | E(COUP)=0.000 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 673572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673397 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4591.002 E(kin)=7758.608 temperature=521.722 | | Etotal =-12349.610 grad(E)=33.548 E(BOND)=2588.971 E(ANGL)=1721.231 | | E(DIHE)=534.426 E(IMPR)=144.480 E(VDW )=1529.360 E(ELEC)=-20424.462 | | E(HARM)=1497.638 E(CDIH)=21.663 E(NCS )=0.000 E(NOE )=37.083 | | 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)=-4491.703 E(kin)=7461.960 temperature=501.774 | | Etotal =-11953.663 grad(E)=34.954 E(BOND)=2741.982 E(ANGL)=1904.766 | | E(DIHE)=531.073 E(IMPR)=146.914 E(VDW )=1584.185 E(ELEC)=-20469.039 | | E(HARM)=1565.687 E(CDIH)=13.800 E(NCS )=0.000 E(NOE )=26.970 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=33.902 E(kin)=99.922 temperature=6.719 | | Etotal =115.888 grad(E)=0.698 E(BOND)=107.409 E(ANGL)=71.496 | | E(DIHE)=3.621 E(IMPR)=5.368 E(VDW )=27.678 E(ELEC)=98.185 | | E(HARM)=31.816 E(CDIH)=4.056 E(NCS )=0.000 E(NOE )=5.415 | | E(COUP)=0.000 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)=-4798.368 E(kin)=7303.444 temperature=491.115 | | Etotal =-12101.812 grad(E)=34.625 E(BOND)=2705.685 E(ANGL)=1868.868 | | E(DIHE)=528.200 E(IMPR)=137.473 E(VDW )=1552.080 E(ELEC)=-20480.896 | | E(HARM)=1548.979 E(CDIH)=14.005 E(NCS )=0.000 E(NOE )=23.794 | | E(COUP)=0.000 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)=882.117 E(kin)=312.122 temperature=20.988 | | Etotal =681.242 grad(E)=1.314 E(BOND)=156.181 E(ANGL)=112.818 | | E(DIHE)=5.885 E(IMPR)=11.187 E(VDW )=90.000 E(ELEC)=263.550 | | E(HARM)=317.572 E(CDIH)=4.692 E(NCS )=0.000 E(NOE )=5.931 | | E(COUP)=0.000 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] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : 0.01573 -0.03027 0.01004 ang. mom. [amu A/ps] :-168924.74690 172329.14973 -44463.45005 kin. ener. [Kcal/mol] : 0.37688 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4989 SELRPN: 0 atoms have been selected out of 4989 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : -0.03422 -0.06115 -0.03051 ang. mom. [amu A/ps] : 234203.74136 123582.95726 172140.55385 kin. ener. [Kcal/mol] : 1.74120 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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 12709 exclusions, 4287 interactions(1-4) and 8422 GB exclusions NBONDS: found 673427 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)=-5305.622 E(kin)=7472.774 temperature=502.502 | | Etotal =-12778.395 grad(E)=33.024 E(BOND)=2588.971 E(ANGL)=1721.231 | | E(DIHE)=1603.279 E(IMPR)=144.480 E(VDW )=1529.360 E(ELEC)=-20424.462 | | E(HARM)=0.000 E(CDIH)=21.663 E(NCS )=0.000 E(NOE )=37.083 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673319 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672660 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672073 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4204.704 E(kin)=7293.327 temperature=490.435 | | Etotal =-11498.030 grad(E)=34.572 E(BOND)=2673.603 E(ANGL)=2068.721 | | E(DIHE)=1480.557 E(IMPR)=165.979 E(VDW )=1186.483 E(ELEC)=-19109.993 | | E(HARM)=0.000 E(CDIH)=16.971 E(NCS )=0.000 E(NOE )=19.648 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-4754.667 E(kin)=7295.751 temperature=490.598 | | Etotal =-12050.418 grad(E)=33.806 E(BOND)=2649.255 E(ANGL)=1934.804 | | E(DIHE)=1516.893 E(IMPR)=154.390 E(VDW )=1526.101 E(ELEC)=-19870.147 | | E(HARM)=0.000 E(CDIH)=15.079 E(NCS )=0.000 E(NOE )=23.206 | | 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)=375.852 E(kin)=89.456 temperature=6.015 | | Etotal =381.709 grad(E)=0.538 E(BOND)=79.043 E(ANGL)=82.101 | | E(DIHE)=35.438 E(IMPR)=13.166 E(VDW )=185.189 E(ELEC)=438.883 | | E(HARM)=0.000 E(CDIH)=3.871 E(NCS )=0.000 E(NOE )=5.494 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666512 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3549.124 E(kin)=7388.516 temperature=496.836 | | Etotal =-10937.640 grad(E)=35.423 E(BOND)=2660.657 E(ANGL)=2165.895 | | E(DIHE)=1484.316 E(IMPR)=192.218 E(VDW )=650.453 E(ELEC)=-18125.641 | | E(HARM)=0.000 E(CDIH)=13.456 E(NCS )=0.000 E(NOE )=21.005 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3870.696 E(kin)=7359.147 temperature=494.861 | | Etotal =-11229.843 grad(E)=34.724 E(BOND)=2717.714 E(ANGL)=2091.846 | | E(DIHE)=1472.277 E(IMPR)=175.682 E(VDW )=930.626 E(ELEC)=-18657.454 | | E(HARM)=0.000 E(CDIH)=15.851 E(NCS )=0.000 E(NOE )=23.617 | | E(COUP)=0.000 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)=170.213 E(kin)=59.390 temperature=3.994 | | Etotal =181.256 grad(E)=0.385 E(BOND)=57.340 E(ANGL)=48.752 | | E(DIHE)=17.368 E(IMPR)=8.071 E(VDW )=163.600 E(ELEC)=290.764 | | E(HARM)=0.000 E(CDIH)=4.667 E(NCS )=0.000 E(NOE )=3.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4312.681 E(kin)=7327.449 temperature=492.729 | | Etotal =-11640.130 grad(E)=34.265 E(BOND)=2683.484 E(ANGL)=2013.325 | | E(DIHE)=1494.585 E(IMPR)=165.036 E(VDW )=1228.364 E(ELEC)=-19263.801 | | E(HARM)=0.000 E(CDIH)=15.465 E(NCS )=0.000 E(NOE )=23.411 | | 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 100 steps ----------------------- | E(kin)+E(total)=529.594 E(kin)=82.277 temperature=5.533 | | Etotal =507.556 grad(E)=0.656 E(BOND)=77.068 E(ANGL)=103.558 | | E(DIHE)=35.727 E(IMPR)=15.251 E(VDW )=345.221 E(ELEC)=711.503 | | E(HARM)=0.000 E(CDIH)=4.305 E(NCS )=0.000 E(NOE )=4.637 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661357 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3164.705 E(kin)=7421.260 temperature=499.038 | | Etotal =-10585.965 grad(E)=35.860 E(BOND)=2692.641 E(ANGL)=2243.722 | | E(DIHE)=1501.857 E(IMPR)=204.618 E(VDW )=423.746 E(ELEC)=-17692.971 | | E(HARM)=0.000 E(CDIH)=15.156 E(NCS )=0.000 E(NOE )=25.266 | | E(COUP)=0.000 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)=-3366.337 E(kin)=7391.212 temperature=497.017 | | Etotal =-10757.549 grad(E)=35.129 E(BOND)=2732.803 E(ANGL)=2159.354 | | E(DIHE)=1497.651 E(IMPR)=192.111 E(VDW )=485.125 E(ELEC)=-17865.958 | | E(HARM)=0.000 E(CDIH)=19.397 E(NCS )=0.000 E(NOE )=21.968 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.885 E(kin)=66.784 temperature=4.491 | | Etotal =137.472 grad(E)=0.537 E(BOND)=60.049 E(ANGL)=53.812 | | E(DIHE)=16.959 E(IMPR)=5.744 E(VDW )=60.315 E(ELEC)=131.993 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=3.618 | | E(COUP)=0.000 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)=-3997.233 E(kin)=7348.704 temperature=494.159 | | Etotal =-11345.937 grad(E)=34.553 E(BOND)=2699.924 E(ANGL)=2062.001 | | E(DIHE)=1495.607 E(IMPR)=174.061 E(VDW )=980.617 E(ELEC)=-18797.853 | | E(HARM)=0.000 E(CDIH)=16.776 E(NCS )=0.000 E(NOE )=22.930 | | E(COUP)=0.000 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)=625.065 E(kin)=83.086 temperature=5.587 | | Etotal =592.572 grad(E)=0.741 E(BOND)=75.512 E(ANGL)=113.373 | | E(DIHE)=30.804 E(IMPR)=18.137 E(VDW )=451.022 E(ELEC)=881.767 | | E(HARM)=0.000 E(CDIH)=4.890 E(NCS )=0.000 E(NOE )=4.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657355 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653672 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652033 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3000.244 E(kin)=7413.604 temperature=498.523 | | Etotal =-10413.848 grad(E)=35.830 E(BOND)=2757.210 E(ANGL)=2247.367 | | E(DIHE)=1504.924 E(IMPR)=181.979 E(VDW )=542.545 E(ELEC)=-17685.333 | | E(HARM)=0.000 E(CDIH)=14.952 E(NCS )=0.000 E(NOE )=22.508 | | E(COUP)=0.000 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)=-3091.966 E(kin)=7416.084 temperature=498.690 | | Etotal =-10508.050 grad(E)=35.427 E(BOND)=2775.928 E(ANGL)=2216.447 | | E(DIHE)=1510.257 E(IMPR)=190.491 E(VDW )=486.362 E(ELEC)=-17732.024 | | E(HARM)=0.000 E(CDIH)=17.918 E(NCS )=0.000 E(NOE )=26.572 | | E(COUP)=0.000 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)=47.637 E(kin)=67.079 temperature=4.511 | | Etotal =79.228 grad(E)=0.428 E(BOND)=56.161 E(ANGL)=55.684 | | E(DIHE)=11.169 E(IMPR)=7.636 E(VDW )=30.678 E(ELEC)=36.477 | | E(HARM)=0.000 E(CDIH)=4.123 E(NCS )=0.000 E(NOE )=7.025 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3770.916 E(kin)=7365.549 temperature=495.291 | | Etotal =-11136.465 grad(E)=34.771 E(BOND)=2718.925 E(ANGL)=2100.613 | | E(DIHE)=1499.269 E(IMPR)=178.168 E(VDW )=857.054 E(ELEC)=-18531.396 | | E(HARM)=0.000 E(CDIH)=17.061 E(NCS )=0.000 E(NOE )=23.841 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=668.771 E(kin)=84.579 temperature=5.687 | | Etotal =629.731 grad(E)=0.775 E(BOND)=78.411 E(ANGL)=122.016 | | E(DIHE)=27.984 E(IMPR)=17.661 E(VDW )=445.651 E(ELEC)=892.449 | | E(HARM)=0.000 E(CDIH)=4.736 E(NCS )=0.000 E(NOE )=5.403 | | E(COUP)=0.000 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 650267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648513 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646859 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643718 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3037.648 E(kin)=7420.819 temperature=499.008 | | Etotal =-10458.466 grad(E)=35.330 E(BOND)=2767.740 E(ANGL)=2253.503 | | E(DIHE)=1482.777 E(IMPR)=207.166 E(VDW )=555.049 E(ELEC)=-17776.589 | | E(HARM)=0.000 E(CDIH)=21.819 E(NCS )=0.000 E(NOE )=30.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3014.863 E(kin)=7438.252 temperature=500.180 | | Etotal =-10453.115 grad(E)=35.480 E(BOND)=2800.961 E(ANGL)=2241.709 | | E(DIHE)=1489.819 E(IMPR)=185.278 E(VDW )=530.809 E(ELEC)=-17744.314 | | E(HARM)=0.000 E(CDIH)=15.070 E(NCS )=0.000 E(NOE )=27.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.172 E(kin)=65.887 temperature=4.431 | | Etotal =75.459 grad(E)=0.461 E(BOND)=62.639 E(ANGL)=47.881 | | E(DIHE)=9.816 E(IMPR)=7.564 E(VDW )=17.870 E(ELEC)=44.327 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=5.958 | | E(COUP)=0.000 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)=-3619.706 E(kin)=7380.089 temperature=496.269 | | Etotal =-10999.795 grad(E)=34.913 E(BOND)=2735.332 E(ANGL)=2128.832 | | E(DIHE)=1497.379 E(IMPR)=179.590 E(VDW )=791.805 E(ELEC)=-18373.979 | | E(HARM)=0.000 E(CDIH)=16.663 E(NCS )=0.000 E(NOE )=24.583 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 250 steps ----------------------- | E(kin)+E(total)=670.499 E(kin)=86.237 temperature=5.799 | | Etotal =626.979 grad(E)=0.777 E(BOND)=82.341 E(ANGL)=124.716 | | E(DIHE)=25.691 E(IMPR)=16.403 E(VDW )=419.497 E(ELEC)=858.304 | | E(HARM)=0.000 E(CDIH)=4.686 E(NCS )=0.000 E(NOE )=5.715 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640590 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639170 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637786 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-2971.335 E(kin)=7435.362 temperature=499.986 | | Etotal =-10406.697 grad(E)=35.093 E(BOND)=2799.913 E(ANGL)=2165.088 | | E(DIHE)=1517.360 E(IMPR)=192.189 E(VDW )=405.084 E(ELEC)=-17525.805 | | E(HARM)=0.000 E(CDIH)=18.166 E(NCS )=0.000 E(NOE )=21.309 | | E(COUP)=0.000 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)=-2987.014 E(kin)=7428.237 temperature=499.507 | | Etotal =-10415.251 grad(E)=35.454 E(BOND)=2786.176 E(ANGL)=2232.632 | | E(DIHE)=1488.534 E(IMPR)=201.399 E(VDW )=490.650 E(ELEC)=-17657.409 | | E(HARM)=0.000 E(CDIH)=17.033 E(NCS )=0.000 E(NOE )=25.733 | | 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)=30.607 E(kin)=43.837 temperature=2.948 | | Etotal =50.862 grad(E)=0.298 E(BOND)=58.029 E(ANGL)=47.451 | | E(DIHE)=10.998 E(IMPR)=7.577 E(VDW )=42.377 E(ELEC)=77.108 | | E(HARM)=0.000 E(CDIH)=5.655 E(NCS )=0.000 E(NOE )=3.108 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 300 steps ----------------------------- | E(kin)+E(total)=-3514.257 E(kin)=7388.114 temperature=496.809 | | Etotal =-10902.371 grad(E)=35.003 E(BOND)=2743.806 E(ANGL)=2146.132 | | E(DIHE)=1495.905 E(IMPR)=183.225 E(VDW )=741.612 E(ELEC)=-18254.551 | | E(HARM)=0.000 E(CDIH)=16.725 E(NCS )=0.000 E(NOE )=24.775 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 300 steps ----------------------- | E(kin)+E(total)=656.044 E(kin)=82.702 temperature=5.561 | | Etotal =612.759 grad(E)=0.747 E(BOND)=81.058 E(ANGL)=121.793 | | E(DIHE)=24.105 E(IMPR)=17.316 E(VDW )=399.429 E(ELEC)=828.378 | | E(HARM)=0.000 E(CDIH)=4.863 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 | ------------------------------------------------------------------------------- NBONDS: found 636480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635140 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 634508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2786.337 E(kin)=7567.374 temperature=508.863 | | Etotal =-10353.711 grad(E)=35.515 E(BOND)=2786.844 E(ANGL)=2169.693 | | E(DIHE)=1494.419 E(IMPR)=196.032 E(VDW )=413.710 E(ELEC)=-17462.128 | | E(HARM)=0.000 E(CDIH)=14.996 E(NCS )=0.000 E(NOE )=32.723 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2904.433 E(kin)=7415.899 temperature=498.677 | | Etotal =-10320.333 grad(E)=35.574 E(BOND)=2796.140 E(ANGL)=2250.435 | | E(DIHE)=1502.181 E(IMPR)=197.748 E(VDW )=364.999 E(ELEC)=-17474.960 | | E(HARM)=0.000 E(CDIH)=15.459 E(NCS )=0.000 E(NOE )=27.665 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=80.340 E(kin)=65.749 temperature=4.421 | | Etotal =103.947 grad(E)=0.351 E(BOND)=74.278 E(ANGL)=54.953 | | E(DIHE)=8.324 E(IMPR)=6.937 E(VDW )=20.975 E(ELEC)=52.284 | | E(HARM)=0.000 E(CDIH)=5.369 E(NCS )=0.000 E(NOE )=5.229 | | E(COUP)=0.000 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)=-3427.140 E(kin)=7392.083 temperature=497.076 | | Etotal =-10819.223 grad(E)=35.085 E(BOND)=2751.282 E(ANGL)=2161.033 | | E(DIHE)=1496.802 E(IMPR)=185.300 E(VDW )=687.810 E(ELEC)=-18143.181 | | E(HARM)=0.000 E(CDIH)=16.544 E(NCS )=0.000 E(NOE )=25.188 | | E(COUP)=0.000 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)=644.491 E(kin)=81.084 temperature=5.452 | | Etotal =604.036 grad(E)=0.732 E(BOND)=82.191 E(ANGL)=120.324 | | E(DIHE)=22.644 E(IMPR)=17.021 E(VDW )=392.661 E(ELEC)=814.243 | | E(HARM)=0.000 E(CDIH)=4.959 E(NCS )=0.000 E(NOE )=5.459 | | 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 631780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630993 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630087 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629421 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 628590 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2867.159 E(kin)=7430.615 temperature=499.667 | | Etotal =-10297.774 grad(E)=35.311 E(BOND)=2859.588 E(ANGL)=2189.154 | | E(DIHE)=1474.029 E(IMPR)=197.002 E(VDW )=493.000 E(ELEC)=-17549.533 | | E(HARM)=0.000 E(CDIH)=15.840 E(NCS )=0.000 E(NOE )=23.147 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2864.476 E(kin)=7442.895 temperature=500.492 | | Etotal =-10307.370 grad(E)=35.602 E(BOND)=2798.903 E(ANGL)=2199.608 | | E(DIHE)=1479.826 E(IMPR)=195.945 E(VDW )=470.805 E(ELEC)=-17498.847 | | E(HARM)=0.000 E(CDIH)=17.651 E(NCS )=0.000 E(NOE )=28.738 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.233 E(kin)=54.046 temperature=3.634 | | Etotal =47.473 grad(E)=0.190 E(BOND)=57.795 E(ANGL)=38.551 | | E(DIHE)=8.516 E(IMPR)=5.070 E(VDW )=31.547 E(ELEC)=34.825 | | E(HARM)=0.000 E(CDIH)=3.700 E(NCS )=0.000 E(NOE )=5.806 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 400 steps ----------------------------- | E(kin)+E(total)=-3356.807 E(kin)=7398.435 temperature=497.503 | | Etotal =-10755.241 grad(E)=35.150 E(BOND)=2757.235 E(ANGL)=2165.855 | | E(DIHE)=1494.680 E(IMPR)=186.630 E(VDW )=660.685 E(ELEC)=-18062.639 | | E(HARM)=0.000 E(CDIH)=16.682 E(NCS )=0.000 E(NOE )=25.631 | | E(COUP)=0.000 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)=630.972 E(kin)=80.002 temperature=5.380 | | Etotal =590.076 grad(E)=0.709 E(BOND)=81.095 E(ANGL)=114.091 | | E(DIHE)=22.119 E(IMPR)=16.404 E(VDW )=374.412 E(ELEC)=790.998 | | E(HARM)=0.000 E(CDIH)=4.833 E(NCS )=0.000 E(NOE )=5.627 | | E(COUP)=0.000 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 628172 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627522 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626870 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2866.114 E(kin)=7444.930 temperature=500.629 | | Etotal =-10311.043 grad(E)=35.504 E(BOND)=2860.775 E(ANGL)=2168.815 | | E(DIHE)=1486.059 E(IMPR)=195.523 E(VDW )=497.975 E(ELEC)=-17564.152 | | E(HARM)=0.000 E(CDIH)=14.987 E(NCS )=0.000 E(NOE )=28.976 | | E(COUP)=0.000 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)=-2833.862 E(kin)=7435.593 temperature=500.001 | | Etotal =-10269.455 grad(E)=35.662 E(BOND)=2807.798 E(ANGL)=2219.525 | | E(DIHE)=1474.319 E(IMPR)=194.307 E(VDW )=498.276 E(ELEC)=-17508.677 | | E(HARM)=0.000 E(CDIH)=17.279 E(NCS )=0.000 E(NOE )=27.719 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.038 E(kin)=48.318 temperature=3.249 | | Etotal =53.039 grad(E)=0.249 E(BOND)=49.498 E(ANGL)=33.186 | | E(DIHE)=7.163 E(IMPR)=5.566 E(VDW )=14.561 E(ELEC)=38.825 | | E(HARM)=0.000 E(CDIH)=4.140 E(NCS )=0.000 E(NOE )=4.041 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-3298.702 E(kin)=7402.563 temperature=497.780 | | Etotal =-10701.265 grad(E)=35.206 E(BOND)=2762.853 E(ANGL)=2171.818 | | E(DIHE)=1492.417 E(IMPR)=187.483 E(VDW )=642.639 E(ELEC)=-18001.088 | | E(HARM)=0.000 E(CDIH)=16.749 E(NCS )=0.000 E(NOE )=25.863 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=617.241 E(kin)=78.006 temperature=5.245 | | Etotal =577.167 grad(E)=0.692 E(BOND)=79.815 E(ANGL)=109.441 | | E(DIHE)=21.944 E(IMPR)=15.763 E(VDW )=356.703 E(ELEC)=765.920 | | E(HARM)=0.000 E(CDIH)=4.765 E(NCS )=0.000 E(NOE )=5.513 | | 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 626333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626189 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625508 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-2793.913 E(kin)=7418.839 temperature=498.875 | | Etotal =-10212.751 grad(E)=35.720 E(BOND)=2874.089 E(ANGL)=2251.902 | | E(DIHE)=1455.261 E(IMPR)=204.133 E(VDW )=459.493 E(ELEC)=-17492.999 | | E(HARM)=0.000 E(CDIH)=18.258 E(NCS )=0.000 E(NOE )=17.111 | | E(COUP)=0.000 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)=-2834.677 E(kin)=7426.556 temperature=499.394 | | Etotal =-10261.233 grad(E)=35.656 E(BOND)=2800.942 E(ANGL)=2204.856 | | E(DIHE)=1470.181 E(IMPR)=203.845 E(VDW )=475.667 E(ELEC)=-17462.437 | | E(HARM)=0.000 E(CDIH)=16.019 E(NCS )=0.000 E(NOE )=29.693 | | E(COUP)=0.000 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)=27.234 E(kin)=40.904 temperature=2.751 | | Etotal =48.082 grad(E)=0.154 E(BOND)=42.678 E(ANGL)=33.799 | | E(DIHE)=8.405 E(IMPR)=4.977 E(VDW )=21.155 E(ELEC)=35.326 | | E(HARM)=0.000 E(CDIH)=5.266 E(NCS )=0.000 E(NOE )=5.292 | | E(COUP)=0.000 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)=-3252.299 E(kin)=7404.963 temperature=497.942 | | Etotal =-10657.262 grad(E)=35.251 E(BOND)=2766.662 E(ANGL)=2175.122 | | E(DIHE)=1490.194 E(IMPR)=189.120 E(VDW )=625.942 E(ELEC)=-17947.223 | | E(HARM)=0.000 E(CDIH)=16.676 E(NCS )=0.000 E(NOE )=26.246 | | E(COUP)=0.000 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)=601.947 E(kin)=75.469 temperature=5.075 | | Etotal =563.442 grad(E)=0.672 E(BOND)=77.757 E(ANGL)=104.843 | | E(DIHE)=22.022 E(IMPR)=15.817 E(VDW )=342.151 E(ELEC)=744.452 | | E(HARM)=0.000 E(CDIH)=4.822 E(NCS )=0.000 E(NOE )=5.610 | | E(COUP)=0.000 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 625502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625290 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625330 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2840.491 E(kin)=7374.662 temperature=495.904 | | Etotal =-10215.153 grad(E)=35.640 E(BOND)=2851.416 E(ANGL)=2228.453 | | E(DIHE)=1473.963 E(IMPR)=233.288 E(VDW )=506.248 E(ELEC)=-17546.705 | | E(HARM)=0.000 E(CDIH)=12.657 E(NCS )=0.000 E(NOE )=25.527 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2822.116 E(kin)=7440.741 temperature=500.348 | | Etotal =-10262.857 grad(E)=35.700 E(BOND)=2813.198 E(ANGL)=2217.615 | | E(DIHE)=1471.341 E(IMPR)=212.411 E(VDW )=495.192 E(ELEC)=-17511.496 | | E(HARM)=0.000 E(CDIH)=14.342 E(NCS )=0.000 E(NOE )=24.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.312 E(kin)=51.918 temperature=3.491 | | Etotal =54.598 grad(E)=0.303 E(BOND)=55.793 E(ANGL)=39.592 | | E(DIHE)=6.649 E(IMPR)=11.017 E(VDW )=36.911 E(ELEC)=55.040 | | E(HARM)=0.000 E(CDIH)=3.715 E(NCS )=0.000 E(NOE )=4.283 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3213.192 E(kin)=7408.215 temperature=498.160 | | Etotal =-10621.407 grad(E)=35.292 E(BOND)=2770.892 E(ANGL)=2178.985 | | E(DIHE)=1488.480 E(IMPR)=191.237 E(VDW )=614.056 E(ELEC)=-17907.611 | | E(HARM)=0.000 E(CDIH)=16.463 E(NCS )=0.000 E(NOE )=26.091 | | E(COUP)=0.000 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)=587.169 E(kin)=74.355 temperature=5.000 | | Etotal =549.303 grad(E)=0.660 E(BOND)=77.191 E(ANGL)=101.412 | | E(DIHE)=21.777 E(IMPR)=16.832 E(VDW )=328.575 E(ELEC)=720.966 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=5.524 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625496 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 625842 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-2805.723 E(kin)=7475.577 temperature=502.690 | | Etotal =-10281.300 grad(E)=35.437 E(BOND)=2852.740 E(ANGL)=2144.118 | | E(DIHE)=1479.213 E(IMPR)=198.060 E(VDW )=489.356 E(ELEC)=-17488.863 | | E(HARM)=0.000 E(CDIH)=9.996 E(NCS )=0.000 E(NOE )=34.079 | | 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)=-2821.945 E(kin)=7432.448 temperature=499.790 | | Etotal =-10254.393 grad(E)=35.699 E(BOND)=2805.455 E(ANGL)=2202.187 | | E(DIHE)=1472.370 E(IMPR)=216.208 E(VDW )=475.858 E(ELEC)=-17468.257 | | E(HARM)=0.000 E(CDIH)=13.721 E(NCS )=0.000 E(NOE )=28.065 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.608 E(kin)=49.653 temperature=3.339 | | Etotal =54.774 grad(E)=0.438 E(BOND)=43.422 E(ANGL)=39.090 | | E(DIHE)=7.653 E(IMPR)=9.995 E(VDW )=31.413 E(ELEC)=42.427 | | E(HARM)=0.000 E(CDIH)=4.192 E(NCS )=0.000 E(NOE )=3.998 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3180.588 E(kin)=7410.235 temperature=498.296 | | Etotal =-10590.822 grad(E)=35.326 E(BOND)=2773.773 E(ANGL)=2180.918 | | E(DIHE)=1487.137 E(IMPR)=193.318 E(VDW )=602.539 E(ELEC)=-17870.998 | | E(HARM)=0.000 E(CDIH)=16.235 E(NCS )=0.000 E(NOE )=26.256 | | 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 600 steps ----------------------- | E(kin)+E(total)=572.497 E(kin)=72.926 temperature=4.904 | | Etotal =535.844 grad(E)=0.654 E(BOND)=75.566 E(ANGL)=97.959 | | E(DIHE)=21.435 E(IMPR)=17.767 E(VDW )=317.027 E(ELEC)=700.979 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=5.441 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 625948 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626528 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-2777.501 E(kin)=7427.300 temperature=499.444 | | Etotal =-10204.802 grad(E)=35.523 E(BOND)=2759.085 E(ANGL)=2218.908 | | E(DIHE)=1480.310 E(IMPR)=223.967 E(VDW )=430.917 E(ELEC)=-17357.555 | | E(HARM)=0.000 E(CDIH)=10.032 E(NCS )=0.000 E(NOE )=29.533 | | E(COUP)=0.000 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)=-2776.089 E(kin)=7430.927 temperature=499.688 | | Etotal =-10207.016 grad(E)=35.830 E(BOND)=2815.299 E(ANGL)=2220.420 | | E(DIHE)=1477.666 E(IMPR)=214.063 E(VDW )=489.806 E(ELEC)=-17464.633 | | E(HARM)=0.000 E(CDIH)=14.052 E(NCS )=0.000 E(NOE )=26.312 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.462 E(kin)=49.774 temperature=3.347 | | Etotal =57.941 grad(E)=0.420 E(BOND)=58.244 E(ANGL)=45.520 | | E(DIHE)=5.699 E(IMPR)=5.322 E(VDW )=29.536 E(ELEC)=51.451 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=4.076 | | 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 650 steps ----------------------------- | E(kin)+E(total)=-3149.472 E(kin)=7411.826 temperature=498.403 | | Etotal =-10561.299 grad(E)=35.365 E(BOND)=2776.967 E(ANGL)=2183.957 | | E(DIHE)=1486.409 E(IMPR)=194.914 E(VDW )=593.867 E(ELEC)=-17839.739 | | E(HARM)=0.000 E(CDIH)=16.067 E(NCS )=0.000 E(NOE )=26.260 | | E(COUP)=0.000 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)=560.554 E(kin)=71.625 temperature=4.816 | | Etotal =525.128 grad(E)=0.653 E(BOND)=75.196 E(ANGL)=95.540 | | E(DIHE)=20.808 E(IMPR)=18.003 E(VDW )=306.177 E(ELEC)=682.278 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=5.348 | | E(COUP)=0.000 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 626968 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 626950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627613 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 627959 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-2704.997 E(kin)=7419.617 temperature=498.927 | | Etotal =-10124.614 grad(E)=36.221 E(BOND)=2804.077 E(ANGL)=2254.131 | | E(DIHE)=1478.819 E(IMPR)=205.350 E(VDW )=398.151 E(ELEC)=-17308.016 | | E(HARM)=0.000 E(CDIH)=12.772 E(NCS )=0.000 E(NOE )=30.102 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2720.030 E(kin)=7429.620 temperature=499.600 | | Etotal =-10149.650 grad(E)=35.839 E(BOND)=2805.068 E(ANGL)=2225.269 | | E(DIHE)=1473.005 E(IMPR)=210.219 E(VDW )=388.451 E(ELEC)=-17288.565 | | E(HARM)=0.000 E(CDIH)=13.131 E(NCS )=0.000 E(NOE )=23.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.065 E(kin)=61.203 temperature=4.116 | | Etotal =65.578 grad(E)=0.561 E(BOND)=59.542 E(ANGL)=42.967 | | E(DIHE)=8.577 E(IMPR)=9.719 E(VDW )=27.972 E(ELEC)=48.829 | | E(HARM)=0.000 E(CDIH)=3.565 E(NCS )=0.000 E(NOE )=6.067 | | 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 700 steps ----------------------------- | E(kin)+E(total)=-3118.798 E(kin)=7413.097 temperature=498.489 | | Etotal =-10531.895 grad(E)=35.399 E(BOND)=2778.974 E(ANGL)=2186.908 | | E(DIHE)=1485.451 E(IMPR)=196.007 E(VDW )=579.195 E(ELEC)=-17800.370 | | E(HARM)=0.000 E(CDIH)=15.857 E(NCS )=0.000 E(NOE )=26.082 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=551.394 E(kin)=71.079 temperature=4.780 | | Etotal =517.309 grad(E)=0.659 E(BOND)=74.540 E(ANGL)=93.386 | | E(DIHE)=20.475 E(IMPR)=17.979 E(VDW )=299.838 E(ELEC)=672.735 | | E(HARM)=0.000 E(CDIH)=4.764 E(NCS )=0.000 E(NOE )=5.441 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 628667 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 629480 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630013 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 630327 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-2817.236 E(kin)=7464.059 temperature=501.916 | | Etotal =-10281.295 grad(E)=36.156 E(BOND)=2760.542 E(ANGL)=2225.195 | | E(DIHE)=1472.988 E(IMPR)=211.270 E(VDW )=484.142 E(ELEC)=-17471.645 | | E(HARM)=0.000 E(CDIH)=12.471 E(NCS )=0.000 E(NOE )=23.741 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2715.921 E(kin)=7451.916 temperature=501.099 | | Etotal =-10167.837 grad(E)=35.813 E(BOND)=2787.091 E(ANGL)=2216.978 | | E(DIHE)=1482.371 E(IMPR)=212.417 E(VDW )=424.751 E(ELEC)=-17330.874 | | E(HARM)=0.000 E(CDIH)=13.833 E(NCS )=0.000 E(NOE )=25.595 | | E(COUP)=0.000 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)=40.945 E(kin)=60.205 temperature=4.048 | | Etotal =81.981 grad(E)=0.394 E(BOND)=50.175 E(ANGL)=45.010 | | E(DIHE)=5.119 E(IMPR)=4.020 E(VDW )=22.321 E(ELEC)=70.450 | | E(HARM)=0.000 E(CDIH)=2.722 E(NCS )=0.000 E(NOE )=2.468 | | 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 750 steps ----------------------------- | E(kin)+E(total)=-3091.939 E(kin)=7415.685 temperature=498.663 | | Etotal =-10507.625 grad(E)=35.426 E(BOND)=2779.515 E(ANGL)=2188.912 | | E(DIHE)=1485.246 E(IMPR)=197.101 E(VDW )=568.899 E(ELEC)=-17769.070 | | E(HARM)=0.000 E(CDIH)=15.722 E(NCS )=0.000 E(NOE )=26.050 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 750 steps ----------------------- | E(kin)+E(total)=542.196 E(kin)=71.069 temperature=4.779 | | Etotal =508.393 grad(E)=0.653 E(BOND)=73.196 E(ANGL)=91.274 | | E(DIHE)=19.839 E(IMPR)=17.875 E(VDW )=292.278 E(ELEC)=660.641 | | E(HARM)=0.000 E(CDIH)=4.683 E(NCS )=0.000 E(NOE )=5.296 | | E(COUP)=0.000 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 631074 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 631881 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 632529 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 633208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-2686.567 E(kin)=7310.251 temperature=491.573 | | Etotal =-9996.818 grad(E)=36.021 E(BOND)=2862.027 E(ANGL)=2259.541 | | E(DIHE)=1509.098 E(IMPR)=223.767 E(VDW )=475.231 E(ELEC)=-17372.928 | | E(HARM)=0.000 E(CDIH)=18.650 E(NCS )=0.000 E(NOE )=27.797 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2801.000 E(kin)=7414.304 temperature=498.570 | | Etotal =-10215.304 grad(E)=35.669 E(BOND)=2779.812 E(ANGL)=2226.397 | | E(DIHE)=1485.674 E(IMPR)=210.470 E(VDW )=494.081 E(ELEC)=-17454.345 | | E(HARM)=0.000 E(CDIH)=19.671 E(NCS )=0.000 E(NOE )=22.937 | | 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 50 steps ----------------------- | E(kin)+E(total)=38.296 E(kin)=54.928 temperature=3.694 | | Etotal =79.341 grad(E)=0.363 E(BOND)=57.873 E(ANGL)=44.491 | | E(DIHE)=11.827 E(IMPR)=6.111 E(VDW )=33.809 E(ELEC)=61.474 | | E(HARM)=0.000 E(CDIH)=4.706 E(NCS )=0.000 E(NOE )=5.569 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 800 steps ----------------------------- | E(kin)+E(total)=-3073.756 E(kin)=7415.599 temperature=498.657 | | Etotal =-10489.355 grad(E)=35.442 E(BOND)=2779.534 E(ANGL)=2191.255 | | E(DIHE)=1485.273 E(IMPR)=197.937 E(VDW )=564.222 E(ELEC)=-17749.400 | | E(HARM)=0.000 E(CDIH)=15.969 E(NCS )=0.000 E(NOE )=25.855 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 800 steps ----------------------- | E(kin)+E(total)=529.769 E(kin)=70.170 temperature=4.719 | | Etotal =497.704 grad(E)=0.641 E(BOND)=72.334 E(ANGL)=89.534 | | E(DIHE)=19.436 E(IMPR)=17.674 E(VDW )=283.702 E(ELEC)=644.367 | | E(HARM)=0.000 E(CDIH)=4.781 E(NCS )=0.000 E(NOE )=5.367 | | E(COUP)=0.000 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 634155 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635055 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 635508 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 636339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-2757.953 E(kin)=7443.350 temperature=500.523 | | Etotal =-10201.302 grad(E)=35.553 E(BOND)=2790.581 E(ANGL)=2178.059 | | E(DIHE)=1476.166 E(IMPR)=207.887 E(VDW )=474.268 E(ELEC)=-17380.135 | | E(HARM)=0.000 E(CDIH)=19.725 E(NCS )=0.000 E(NOE )=32.148 | | 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)=-2753.598 E(kin)=7447.606 temperature=500.809 | | Etotal =-10201.204 grad(E)=35.701 E(BOND)=2788.843 E(ANGL)=2214.879 | | E(DIHE)=1490.524 E(IMPR)=210.409 E(VDW )=431.541 E(ELEC)=-17375.391 | | E(HARM)=0.000 E(CDIH)=15.658 E(NCS )=0.000 E(NOE )=22.335 | | E(COUP)=0.000 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)=46.802 E(kin)=57.458 temperature=3.864 | | Etotal =63.032 grad(E)=0.317 E(BOND)=66.003 E(ANGL)=48.006 | | E(DIHE)=16.567 E(IMPR)=6.416 E(VDW )=37.794 E(ELEC)=39.411 | | E(HARM)=0.000 E(CDIH)=5.560 E(NCS )=0.000 E(NOE )=4.800 | | E(COUP)=0.000 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)=-3054.923 E(kin)=7417.482 temperature=498.784 | | Etotal =-10472.405 grad(E)=35.457 E(BOND)=2780.081 E(ANGL)=2192.645 | | E(DIHE)=1485.582 E(IMPR)=198.670 E(VDW )=556.418 E(ELEC)=-17727.399 | | E(HARM)=0.000 E(CDIH)=15.951 E(NCS )=0.000 E(NOE )=25.648 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 850 steps ----------------------- | E(kin)+E(total)=519.566 E(kin)=69.893 temperature=4.700 | | Etotal =487.821 grad(E)=0.630 E(BOND)=72.010 E(ANGL)=87.814 | | E(DIHE)=19.319 E(IMPR)=17.465 E(VDW )=277.148 E(ELEC)=631.364 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=5.399 | | E(COUP)=0.000 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 636958 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 637564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638069 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 638680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-2849.933 E(kin)=7356.678 temperature=494.695 | | Etotal =-10206.611 grad(E)=35.659 E(BOND)=2770.668 E(ANGL)=2219.681 | | E(DIHE)=1480.380 E(IMPR)=217.063 E(VDW )=544.673 E(ELEC)=-17473.001 | | E(HARM)=0.000 E(CDIH)=10.976 E(NCS )=0.000 E(NOE )=22.949 | | E(COUP)=0.000 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)=-2813.553 E(kin)=7444.494 temperature=500.600 | | Etotal =-10258.047 grad(E)=35.647 E(BOND)=2787.965 E(ANGL)=2210.384 | | E(DIHE)=1464.365 E(IMPR)=219.131 E(VDW )=522.792 E(ELEC)=-17502.113 | | E(HARM)=0.000 E(CDIH)=17.082 E(NCS )=0.000 E(NOE )=22.347 | | E(COUP)=0.000 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)=49.154 E(kin)=52.159 temperature=3.507 | | Etotal =66.289 grad(E)=0.282 E(BOND)=66.874 E(ANGL)=43.966 | | E(DIHE)=8.549 E(IMPR)=6.534 E(VDW )=25.962 E(ELEC)=69.566 | | E(HARM)=0.000 E(CDIH)=4.511 E(NCS )=0.000 E(NOE )=3.017 | | E(COUP)=0.000 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)=-3041.514 E(kin)=7418.982 temperature=498.884 | | Etotal =-10460.496 grad(E)=35.467 E(BOND)=2780.519 E(ANGL)=2193.630 | | E(DIHE)=1484.403 E(IMPR)=199.807 E(VDW )=554.549 E(ELEC)=-17714.883 | | E(HARM)=0.000 E(CDIH)=16.014 E(NCS )=0.000 E(NOE )=25.465 | | E(COUP)=0.000 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)=508.078 E(kin)=69.305 temperature=4.660 | | Etotal =476.869 grad(E)=0.617 E(BOND)=71.757 E(ANGL)=86.062 | | E(DIHE)=19.498 E(IMPR)=17.675 E(VDW )=269.519 E(ELEC)=615.960 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=5.349 | | 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 639040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639477 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 639997 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 640474 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2716.540 E(kin)=7386.906 temperature=496.727 | | Etotal =-10103.446 grad(E)=35.525 E(BOND)=2674.412 E(ANGL)=2305.725 | | E(DIHE)=1437.868 E(IMPR)=225.949 E(VDW )=488.765 E(ELEC)=-17272.381 | | E(HARM)=0.000 E(CDIH)=11.984 E(NCS )=0.000 E(NOE )=24.233 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2771.696 E(kin)=7419.180 temperature=498.898 | | Etotal =-10190.876 grad(E)=35.639 E(BOND)=2776.927 E(ANGL)=2211.729 | | E(DIHE)=1463.871 E(IMPR)=221.929 E(VDW )=528.474 E(ELEC)=-17435.764 | | E(HARM)=0.000 E(CDIH)=16.634 E(NCS )=0.000 E(NOE )=25.325 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=28.486 E(kin)=51.158 temperature=3.440 | | Etotal =55.843 grad(E)=0.210 E(BOND)=56.793 E(ANGL)=40.193 | | E(DIHE)=14.919 E(IMPR)=6.116 E(VDW )=35.035 E(ELEC)=70.935 | | E(HARM)=0.000 E(CDIH)=5.050 E(NCS )=0.000 E(NOE )=4.051 | | E(COUP)=0.000 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)=-3027.313 E(kin)=7418.993 temperature=498.885 | | Etotal =-10446.305 grad(E)=35.476 E(BOND)=2780.330 E(ANGL)=2194.583 | | E(DIHE)=1483.322 E(IMPR)=200.971 E(VDW )=553.177 E(ELEC)=-17700.193 | | E(HARM)=0.000 E(CDIH)=16.046 E(NCS )=0.000 E(NOE )=25.458 | | E(COUP)=0.000 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)=498.226 E(kin)=68.470 temperature=4.604 | | Etotal =468.213 grad(E)=0.604 E(BOND)=71.053 E(ANGL)=84.370 | | E(DIHE)=19.821 E(IMPR)=17.954 E(VDW )=262.518 E(ELEC)=602.982 | | E(HARM)=0.000 E(CDIH)=4.835 E(NCS )=0.000 E(NOE )=5.288 | | E(COUP)=0.000 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 640943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641322 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641727 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 641909 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-2755.152 E(kin)=7544.768 temperature=507.343 | | Etotal =-10299.920 grad(E)=35.282 E(BOND)=2643.840 E(ANGL)=2244.431 | | E(DIHE)=1465.073 E(IMPR)=219.517 E(VDW )=445.370 E(ELEC)=-17367.655 | | E(HARM)=0.000 E(CDIH)=23.565 E(NCS )=0.000 E(NOE )=25.938 | | 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)=-2725.364 E(kin)=7444.872 temperature=500.625 | | Etotal =-10170.236 grad(E)=35.691 E(BOND)=2776.901 E(ANGL)=2222.813 | | E(DIHE)=1455.650 E(IMPR)=220.552 E(VDW )=451.129 E(ELEC)=-17339.661 | | E(HARM)=0.000 E(CDIH)=16.882 E(NCS )=0.000 E(NOE )=25.497 | | E(COUP)=0.000 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)=29.915 E(kin)=61.217 temperature=4.117 | | Etotal =62.802 grad(E)=0.203 E(BOND)=58.128 E(ANGL)=44.355 | | E(DIHE)=10.468 E(IMPR)=4.511 E(VDW )=23.255 E(ELEC)=47.405 | | E(HARM)=0.000 E(CDIH)=3.720 E(NCS )=0.000 E(NOE )=3.497 | | E(COUP)=0.000 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)=-3012.215 E(kin)=7420.287 temperature=498.972 | | Etotal =-10432.502 grad(E)=35.487 E(BOND)=2780.159 E(ANGL)=2195.994 | | E(DIHE)=1481.939 E(IMPR)=201.950 E(VDW )=548.075 E(ELEC)=-17682.166 | | E(HARM)=0.000 E(CDIH)=16.088 E(NCS )=0.000 E(NOE )=25.459 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1000 steps ----------------------- | E(kin)+E(total)=490.095 E(kin)=68.358 temperature=4.597 | | Etotal =460.522 grad(E)=0.592 E(BOND)=70.467 E(ANGL)=83.058 | | E(DIHE)=20.374 E(IMPR)=18.040 E(VDW )=256.889 E(ELEC)=593.039 | | E(HARM)=0.000 E(CDIH)=4.789 E(NCS )=0.000 E(NOE )=5.214 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642228 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642486 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643002 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2815.186 E(kin)=7502.456 temperature=504.498 | | Etotal =-10317.642 grad(E)=35.401 E(BOND)=2697.319 E(ANGL)=2249.241 | | E(DIHE)=1458.878 E(IMPR)=203.466 E(VDW )=454.768 E(ELEC)=-17412.387 | | E(HARM)=0.000 E(CDIH)=10.857 E(NCS )=0.000 E(NOE )=20.217 | | E(COUP)=0.000 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)=-2830.999 E(kin)=7443.378 temperature=500.525 | | Etotal =-10274.376 grad(E)=35.455 E(BOND)=2764.303 E(ANGL)=2194.034 | | E(DIHE)=1462.709 E(IMPR)=219.511 E(VDW )=475.586 E(ELEC)=-17430.375 | | E(HARM)=0.000 E(CDIH)=15.556 E(NCS )=0.000 E(NOE )=24.301 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.394 E(kin)=52.501 temperature=3.530 | | Etotal =52.341 grad(E)=0.264 E(BOND)=55.813 E(ANGL)=45.199 | | E(DIHE)=7.511 E(IMPR)=8.772 E(VDW )=24.667 E(ELEC)=27.982 | | E(HARM)=0.000 E(CDIH)=3.598 E(NCS )=0.000 E(NOE )=3.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3003.586 E(kin)=7421.386 temperature=499.046 | | Etotal =-10424.972 grad(E)=35.486 E(BOND)=2779.404 E(ANGL)=2195.901 | | E(DIHE)=1481.023 E(IMPR)=202.787 E(VDW )=544.623 E(ELEC)=-17670.176 | | E(HARM)=0.000 E(CDIH)=16.063 E(NCS )=0.000 E(NOE )=25.404 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=479.881 E(kin)=67.866 temperature=4.564 | | Etotal =450.827 grad(E)=0.581 E(BOND)=69.920 E(ANGL)=81.655 | | E(DIHE)=20.366 E(IMPR)=18.100 E(VDW )=251.230 E(ELEC)=581.257 | | E(HARM)=0.000 E(CDIH)=4.741 E(NCS )=0.000 E(NOE )=5.161 | | 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 643332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643472 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2865.523 E(kin)=7427.144 temperature=499.433 | | Etotal =-10292.668 grad(E)=35.347 E(BOND)=2706.286 E(ANGL)=2228.315 | | E(DIHE)=1445.483 E(IMPR)=213.210 E(VDW )=449.337 E(ELEC)=-17378.669 | | E(HARM)=0.000 E(CDIH)=18.901 E(NCS )=0.000 E(NOE )=24.469 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2900.798 E(kin)=7439.390 temperature=500.257 | | Etotal =-10340.188 grad(E)=35.294 E(BOND)=2736.831 E(ANGL)=2219.115 | | E(DIHE)=1439.448 E(IMPR)=208.432 E(VDW )=432.724 E(ELEC)=-17416.972 | | E(HARM)=0.000 E(CDIH)=15.674 E(NCS )=0.000 E(NOE )=24.559 | | E(COUP)=0.000 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)=40.039 E(kin)=55.817 temperature=3.753 | | Etotal =62.277 grad(E)=0.272 E(BOND)=53.171 E(ANGL)=36.565 | | E(DIHE)=7.915 E(IMPR)=5.273 E(VDW )=13.886 E(ELEC)=46.924 | | E(HARM)=0.000 E(CDIH)=4.247 E(NCS )=0.000 E(NOE )=4.856 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1100 steps ----------------------------- | E(kin)+E(total)=-2998.914 E(kin)=7422.205 temperature=499.101 | | Etotal =-10421.118 grad(E)=35.477 E(BOND)=2777.469 E(ANGL)=2196.956 | | E(DIHE)=1479.133 E(IMPR)=203.043 E(VDW )=539.537 E(ELEC)=-17658.667 | | E(HARM)=0.000 E(CDIH)=16.045 E(NCS )=0.000 E(NOE )=25.366 | | 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 1100 steps ----------------------- | E(kin)+E(total)=469.414 E(kin)=67.469 temperature=4.537 | | Etotal =441.016 grad(E)=0.572 E(BOND)=69.812 E(ANGL)=80.303 | | E(DIHE)=21.766 E(IMPR)=17.759 E(VDW )=246.576 E(ELEC)=570.425 | | E(HARM)=0.000 E(CDIH)=4.720 E(NCS )=0.000 E(NOE )=5.150 | | E(COUP)=0.000 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 643629 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644011 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644371 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-2770.748 E(kin)=7367.341 temperature=495.412 | | Etotal =-10138.089 grad(E)=35.611 E(BOND)=2798.571 E(ANGL)=2246.242 | | E(DIHE)=1440.838 E(IMPR)=208.863 E(VDW )=383.738 E(ELEC)=-17251.051 | | E(HARM)=0.000 E(CDIH)=7.344 E(NCS )=0.000 E(NOE )=27.365 | | E(COUP)=0.000 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)=-2835.225 E(kin)=7423.556 temperature=499.192 | | Etotal =-10258.781 grad(E)=35.326 E(BOND)=2748.683 E(ANGL)=2196.713 | | E(DIHE)=1453.333 E(IMPR)=215.046 E(VDW )=474.572 E(ELEC)=-17388.751 | | E(HARM)=0.000 E(CDIH)=12.626 E(NCS )=0.000 E(NOE )=28.998 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.906 E(kin)=68.095 temperature=4.579 | | Etotal =77.987 grad(E)=0.291 E(BOND)=65.015 E(ANGL)=54.762 | | E(DIHE)=9.155 E(IMPR)=7.509 E(VDW )=62.929 E(ELEC)=102.414 | | E(HARM)=0.000 E(CDIH)=3.140 E(NCS )=0.000 E(NOE )=2.566 | | E(COUP)=0.000 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)=-2991.797 E(kin)=7422.263 temperature=499.105 | | Etotal =-10414.060 grad(E)=35.470 E(BOND)=2776.217 E(ANGL)=2196.946 | | E(DIHE)=1478.011 E(IMPR)=203.565 E(VDW )=536.712 E(ELEC)=-17646.931 | | E(HARM)=0.000 E(CDIH)=15.896 E(NCS )=0.000 E(NOE )=25.524 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=460.383 E(kin)=67.497 temperature=4.539 | | Etotal =432.896 grad(E)=0.563 E(BOND)=69.858 E(ANGL)=79.364 | | E(DIHE)=22.011 E(IMPR)=17.610 E(VDW )=241.876 E(ELEC)=561.002 | | E(HARM)=0.000 E(CDIH)=4.714 E(NCS )=0.000 E(NOE )=5.119 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645046 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-2759.836 E(kin)=7499.974 temperature=504.331 | | Etotal =-10259.809 grad(E)=35.164 E(BOND)=2695.485 E(ANGL)=2166.592 | | E(DIHE)=1473.796 E(IMPR)=209.406 E(VDW )=533.968 E(ELEC)=-17380.463 | | E(HARM)=0.000 E(CDIH)=13.804 E(NCS )=0.000 E(NOE )=27.603 | | E(COUP)=0.000 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)=-2789.769 E(kin)=7436.401 temperature=500.056 | | Etotal =-10226.170 grad(E)=35.423 E(BOND)=2752.679 E(ANGL)=2175.785 | | E(DIHE)=1460.060 E(IMPR)=202.969 E(VDW )=420.085 E(ELEC)=-17276.465 | | E(HARM)=0.000 E(CDIH)=14.865 E(NCS )=0.000 E(NOE )=23.852 | | E(COUP)=0.000 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)=23.442 E(kin)=55.383 temperature=3.724 | | Etotal =56.601 grad(E)=0.225 E(BOND)=70.959 E(ANGL)=32.611 | | E(DIHE)=12.173 E(IMPR)=5.440 E(VDW )=47.050 E(ELEC)=57.636 | | E(HARM)=0.000 E(CDIH)=5.251 E(NCS )=0.000 E(NOE )=4.000 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1200 steps ----------------------------- | E(kin)+E(total)=-2983.379 E(kin)=7422.853 temperature=499.145 | | Etotal =-10406.231 grad(E)=35.468 E(BOND)=2775.236 E(ANGL)=2196.064 | | E(DIHE)=1477.263 E(IMPR)=203.540 E(VDW )=531.853 E(ELEC)=-17631.495 | | E(HARM)=0.000 E(CDIH)=15.853 E(NCS )=0.000 E(NOE )=25.454 | | E(COUP)=0.000 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)=452.520 E(kin)=67.096 temperature=4.512 | | Etotal =425.599 grad(E)=0.553 E(BOND)=70.062 E(ANGL)=78.092 | | E(DIHE)=21.985 E(IMPR)=17.275 E(VDW )=238.121 E(ELEC)=554.282 | | E(HARM)=0.000 E(CDIH)=4.742 E(NCS )=0.000 E(NOE )=5.088 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645890 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645919 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2909.626 E(kin)=7428.067 temperature=499.495 | | Etotal =-10337.693 grad(E)=35.293 E(BOND)=2719.746 E(ANGL)=2177.726 | | E(DIHE)=1456.971 E(IMPR)=207.299 E(VDW )=489.299 E(ELEC)=-17435.203 | | E(HARM)=0.000 E(CDIH)=16.734 E(NCS )=0.000 E(NOE )=29.735 | | E(COUP)=0.000 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)=-2810.370 E(kin)=7453.020 temperature=501.173 | | Etotal =-10263.390 grad(E)=35.409 E(BOND)=2747.879 E(ANGL)=2217.581 | | E(DIHE)=1467.564 E(IMPR)=209.995 E(VDW )=514.061 E(ELEC)=-17462.741 | | E(HARM)=0.000 E(CDIH)=14.966 E(NCS )=0.000 E(NOE )=27.305 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=55.197 E(kin)=57.474 temperature=3.865 | | Etotal =81.633 grad(E)=0.236 E(BOND)=56.464 E(ANGL)=45.474 | | E(DIHE)=12.008 E(IMPR)=6.766 E(VDW )=28.950 E(ELEC)=32.156 | | E(HARM)=0.000 E(CDIH)=2.596 E(NCS )=0.000 E(NOE )=5.560 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-2976.459 E(kin)=7424.059 temperature=499.226 | | Etotal =-10400.518 grad(E)=35.466 E(BOND)=2774.142 E(ANGL)=2196.925 | | E(DIHE)=1476.875 E(IMPR)=203.798 E(VDW )=531.141 E(ELEC)=-17624.745 | | E(HARM)=0.000 E(CDIH)=15.818 E(NCS )=0.000 E(NOE )=25.528 | | E(COUP)=0.000 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)=444.808 E(kin)=66.999 temperature=4.505 | | Etotal =418.257 grad(E)=0.544 E(BOND)=69.775 E(ANGL)=77.168 | | E(DIHE)=21.758 E(IMPR)=17.027 E(VDW )=233.408 E(ELEC)=544.127 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=5.121 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645938 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645781 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645760 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2784.563 E(kin)=7418.133 temperature=498.827 | | Etotal =-10202.696 grad(E)=35.369 E(BOND)=2731.104 E(ANGL)=2258.377 | | E(DIHE)=1460.153 E(IMPR)=220.876 E(VDW )=476.294 E(ELEC)=-17390.969 | | E(HARM)=0.000 E(CDIH)=18.771 E(NCS )=0.000 E(NOE )=22.700 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2850.084 E(kin)=7419.787 temperature=498.939 | | Etotal =-10269.872 grad(E)=35.329 E(BOND)=2742.624 E(ANGL)=2210.134 | | E(DIHE)=1462.197 E(IMPR)=208.385 E(VDW )=432.540 E(ELEC)=-17367.200 | | E(HARM)=0.000 E(CDIH)=15.303 E(NCS )=0.000 E(NOE )=26.145 | | E(COUP)=0.000 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)=48.571 E(kin)=54.015 temperature=3.632 | | Etotal =71.286 grad(E)=0.286 E(BOND)=57.020 E(ANGL)=34.609 | | E(DIHE)=3.947 E(IMPR)=7.175 E(VDW )=28.754 E(ELEC)=78.729 | | E(HARM)=0.000 E(CDIH)=3.897 E(NCS )=0.000 E(NOE )=3.664 | | E(COUP)=0.000 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)=-2971.598 E(kin)=7423.895 temperature=499.215 | | Etotal =-10395.493 grad(E)=35.461 E(BOND)=2772.930 E(ANGL)=2197.433 | | E(DIHE)=1476.311 E(IMPR)=203.975 E(VDW )=527.349 E(ELEC)=-17614.840 | | E(HARM)=0.000 E(CDIH)=15.798 E(NCS )=0.000 E(NOE )=25.552 | | E(COUP)=0.000 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)=436.951 E(kin)=66.551 temperature=4.475 | | Etotal =411.141 grad(E)=0.537 E(BOND)=69.593 E(ANGL)=76.016 | | E(DIHE)=21.535 E(IMPR)=16.779 E(VDW )=229.729 E(ELEC)=536.077 | | E(HARM)=0.000 E(CDIH)=4.652 E(NCS )=0.000 E(NOE )=5.074 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646275 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646073 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645907 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645725 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2800.398 E(kin)=7441.887 temperature=500.425 | | Etotal =-10242.285 grad(E)=35.585 E(BOND)=2809.037 E(ANGL)=2172.270 | | E(DIHE)=1475.965 E(IMPR)=218.281 E(VDW )=506.521 E(ELEC)=-17466.661 | | E(HARM)=0.000 E(CDIH)=14.148 E(NCS )=0.000 E(NOE )=28.153 | | E(COUP)=0.000 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)=-2824.683 E(kin)=7439.246 temperature=500.247 | | Etotal =-10263.929 grad(E)=35.360 E(BOND)=2762.540 E(ANGL)=2171.025 | | E(DIHE)=1482.729 E(IMPR)=206.315 E(VDW )=449.425 E(ELEC)=-17380.897 | | E(HARM)=0.000 E(CDIH)=15.388 E(NCS )=0.000 E(NOE )=29.547 | | E(COUP)=0.000 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)=33.396 E(kin)=38.227 temperature=2.571 | | Etotal =45.878 grad(E)=0.212 E(BOND)=42.273 E(ANGL)=29.685 | | E(DIHE)=11.329 E(IMPR)=10.278 E(VDW )=35.412 E(ELEC)=38.914 | | E(HARM)=0.000 E(CDIH)=4.744 E(NCS )=0.000 E(NOE )=3.176 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1350 steps ----------------------------- | E(kin)+E(total)=-2966.157 E(kin)=7424.464 temperature=499.253 | | Etotal =-10390.620 grad(E)=35.457 E(BOND)=2772.545 E(ANGL)=2196.455 | | E(DIHE)=1476.549 E(IMPR)=204.061 E(VDW )=524.462 E(ELEC)=-17606.175 | | E(HARM)=0.000 E(CDIH)=15.783 E(NCS )=0.000 E(NOE )=25.700 | | 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 1350 steps ----------------------- | E(kin)+E(total)=429.728 E(kin)=65.784 temperature=4.424 | | Etotal =404.316 grad(E)=0.529 E(BOND)=68.803 E(ANGL)=74.979 | | E(DIHE)=21.279 E(IMPR)=16.589 E(VDW )=226.017 E(ELEC)=527.961 | | E(HARM)=0.000 E(CDIH)=4.656 E(NCS )=0.000 E(NOE )=5.073 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645580 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645417 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2760.042 E(kin)=7466.477 temperature=502.078 | | Etotal =-10226.519 grad(E)=35.470 E(BOND)=2775.729 E(ANGL)=2235.024 | | E(DIHE)=1455.433 E(IMPR)=205.179 E(VDW )=517.785 E(ELEC)=-17449.493 | | E(HARM)=0.000 E(CDIH)=17.193 E(NCS )=0.000 E(NOE )=16.631 | | E(COUP)=0.000 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)=-2796.263 E(kin)=7430.892 temperature=499.685 | | Etotal =-10227.154 grad(E)=35.391 E(BOND)=2754.313 E(ANGL)=2196.251 | | E(DIHE)=1464.364 E(IMPR)=214.976 E(VDW )=481.861 E(ELEC)=-17379.762 | | E(HARM)=0.000 E(CDIH)=14.470 E(NCS )=0.000 E(NOE )=26.372 | | 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)=34.652 E(kin)=46.235 temperature=3.109 | | Etotal =55.493 grad(E)=0.199 E(BOND)=45.312 E(ANGL)=34.496 | | E(DIHE)=6.569 E(IMPR)=3.776 E(VDW )=53.667 E(ELEC)=44.731 | | E(HARM)=0.000 E(CDIH)=3.775 E(NCS )=0.000 E(NOE )=6.372 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-2960.089 E(kin)=7424.693 temperature=499.268 | | Etotal =-10384.782 grad(E)=35.455 E(BOND)=2771.894 E(ANGL)=2196.447 | | E(DIHE)=1476.113 E(IMPR)=204.451 E(VDW )=522.941 E(ELEC)=-17598.089 | | E(HARM)=0.000 E(CDIH)=15.736 E(NCS )=0.000 E(NOE )=25.724 | | 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 1400 steps ----------------------- | E(kin)+E(total)=423.211 E(kin)=65.198 temperature=4.384 | | Etotal =398.326 grad(E)=0.521 E(BOND)=68.187 E(ANGL)=73.916 | | E(DIHE)=21.054 E(IMPR)=16.431 E(VDW )=222.316 E(ELEC)=520.216 | | E(HARM)=0.000 E(CDIH)=4.634 E(NCS )=0.000 E(NOE )=5.127 | | E(COUP)=0.000 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 645050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644922 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644595 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644509 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-2736.077 E(kin)=7384.622 temperature=496.574 | | Etotal =-10120.699 grad(E)=35.327 E(BOND)=2832.233 E(ANGL)=2220.752 | | E(DIHE)=1451.633 E(IMPR)=218.904 E(VDW )=458.434 E(ELEC)=-17337.973 | | E(HARM)=0.000 E(CDIH)=16.849 E(NCS )=0.000 E(NOE )=18.470 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2799.561 E(kin)=7429.686 temperature=499.604 | | Etotal =-10229.246 grad(E)=35.331 E(BOND)=2756.339 E(ANGL)=2227.397 | | E(DIHE)=1447.587 E(IMPR)=217.441 E(VDW )=461.949 E(ELEC)=-17377.669 | | E(HARM)=0.000 E(CDIH)=14.122 E(NCS )=0.000 E(NOE )=23.588 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.594 E(kin)=48.439 temperature=3.257 | | Etotal =58.171 grad(E)=0.196 E(BOND)=32.359 E(ANGL)=40.440 | | E(DIHE)=11.238 E(IMPR)=7.157 E(VDW )=29.348 E(ELEC)=34.546 | | E(HARM)=0.000 E(CDIH)=3.900 E(NCS )=0.000 E(NOE )=5.556 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1450 steps ----------------------------- | E(kin)+E(total)=-2954.554 E(kin)=7424.865 temperature=499.280 | | Etotal =-10379.419 grad(E)=35.450 E(BOND)=2771.357 E(ANGL)=2197.515 | | E(DIHE)=1475.130 E(IMPR)=204.899 E(VDW )=520.838 E(ELEC)=-17590.488 | | E(HARM)=0.000 E(CDIH)=15.680 E(NCS )=0.000 E(NOE )=25.650 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1450 steps ----------------------- | E(kin)+E(total)=416.917 E(kin)=64.699 temperature=4.351 | | Etotal =392.574 grad(E)=0.514 E(BOND)=67.330 E(ANGL)=73.236 | | E(DIHE)=21.435 E(IMPR)=16.373 E(VDW )=218.801 E(ELEC)=512.788 | | E(HARM)=0.000 E(CDIH)=4.620 E(NCS )=0.000 E(NOE )=5.157 | | E(COUP)=0.000 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 644378 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644411 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644077 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2642.434 E(kin)=7447.600 temperature=500.809 | | Etotal =-10090.035 grad(E)=35.303 E(BOND)=2749.005 E(ANGL)=2200.264 | | E(DIHE)=1464.787 E(IMPR)=220.106 E(VDW )=388.390 E(ELEC)=-17148.039 | | E(HARM)=0.000 E(CDIH)=11.622 E(NCS )=0.000 E(NOE )=23.830 | | E(COUP)=0.000 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)=-2681.736 E(kin)=7425.667 temperature=499.334 | | Etotal =-10107.403 grad(E)=35.458 E(BOND)=2757.133 E(ANGL)=2217.073 | | E(DIHE)=1454.571 E(IMPR)=223.321 E(VDW )=399.830 E(ELEC)=-17196.746 | | E(HARM)=0.000 E(CDIH)=12.646 E(NCS )=0.000 E(NOE )=24.770 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.676 E(kin)=41.691 temperature=2.804 | | Etotal =44.388 grad(E)=0.207 E(BOND)=50.562 E(ANGL)=30.305 | | E(DIHE)=13.465 E(IMPR)=4.111 E(VDW )=26.661 E(ELEC)=42.855 | | E(HARM)=0.000 E(CDIH)=2.878 E(NCS )=0.000 E(NOE )=4.065 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-2945.460 E(kin)=7424.892 temperature=499.282 | | Etotal =-10370.352 grad(E)=35.451 E(BOND)=2770.883 E(ANGL)=2198.166 | | E(DIHE)=1474.444 E(IMPR)=205.513 E(VDW )=516.804 E(ELEC)=-17577.363 | | E(HARM)=0.000 E(CDIH)=15.579 E(NCS )=0.000 E(NOE )=25.621 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1500 steps ----------------------- | E(kin)+E(total)=412.842 E(kin)=64.065 temperature=4.308 | | Etotal =389.137 grad(E)=0.507 E(BOND)=66.888 E(ANGL)=72.303 | | E(DIHE)=21.536 E(IMPR)=16.451 E(VDW )=216.272 E(ELEC)=509.159 | | E(HARM)=0.000 E(CDIH)=4.605 E(NCS )=0.000 E(NOE )=5.127 | | E(COUP)=0.000 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 643880 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643889 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643913 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644034 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2734.463 E(kin)=7436.331 temperature=500.051 | | Etotal =-10170.794 grad(E)=35.660 E(BOND)=2764.841 E(ANGL)=2175.779 | | E(DIHE)=1457.630 E(IMPR)=200.024 E(VDW )=302.517 E(ELEC)=-17107.109 | | E(HARM)=0.000 E(CDIH)=13.407 E(NCS )=0.000 E(NOE )=22.117 | | E(COUP)=0.000 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)=-2722.185 E(kin)=7448.180 temperature=500.848 | | Etotal =-10170.365 grad(E)=35.363 E(BOND)=2735.028 E(ANGL)=2179.267 | | E(DIHE)=1455.764 E(IMPR)=204.658 E(VDW )=320.528 E(ELEC)=-17103.679 | | E(HARM)=0.000 E(CDIH)=14.467 E(NCS )=0.000 E(NOE )=23.602 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.067 E(kin)=40.187 temperature=2.702 | | Etotal =44.317 grad(E)=0.213 E(BOND)=46.978 E(ANGL)=39.453 | | E(DIHE)=7.673 E(IMPR)=8.666 E(VDW )=29.147 E(ELEC)=42.343 | | E(HARM)=0.000 E(CDIH)=3.664 E(NCS )=0.000 E(NOE )=3.081 | | E(COUP)=0.000 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)=-2938.257 E(kin)=7425.643 temperature=499.332 | | Etotal =-10363.900 grad(E)=35.448 E(BOND)=2769.727 E(ANGL)=2197.557 | | E(DIHE)=1473.842 E(IMPR)=205.486 E(VDW )=510.473 E(ELEC)=-17562.083 | | E(HARM)=0.000 E(CDIH)=15.543 E(NCS )=0.000 E(NOE )=25.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1550 steps ----------------------- | E(kin)+E(total)=408.100 E(kin)=63.569 temperature=4.275 | | Etotal =384.519 grad(E)=0.500 E(BOND)=66.641 E(ANGL)=71.557 | | E(DIHE)=21.486 E(IMPR)=16.259 E(VDW )=215.626 E(ELEC)=507.880 | | E(HARM)=0.000 E(CDIH)=4.582 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 | ------------------------------------------------------------------------------- NBONDS: found 643855 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643826 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643902 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644026 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2811.093 E(kin)=7407.864 temperature=498.137 | | Etotal =-10218.957 grad(E)=35.123 E(BOND)=2729.975 E(ANGL)=2212.660 | | E(DIHE)=1446.893 E(IMPR)=204.081 E(VDW )=455.845 E(ELEC)=-17306.521 | | E(HARM)=0.000 E(CDIH)=16.173 E(NCS )=0.000 E(NOE )=21.938 | | 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)=-2761.067 E(kin)=7443.122 temperature=500.508 | | Etotal =-10204.188 grad(E)=35.302 E(BOND)=2739.970 E(ANGL)=2193.628 | | E(DIHE)=1450.212 E(IMPR)=198.654 E(VDW )=329.450 E(ELEC)=-17154.363 | | E(HARM)=0.000 E(CDIH)=15.035 E(NCS )=0.000 E(NOE )=23.225 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.221 E(kin)=36.682 temperature=2.467 | | Etotal =43.517 grad(E)=0.200 E(BOND)=43.909 E(ANGL)=34.621 | | E(DIHE)=6.460 E(IMPR)=8.751 E(VDW )=49.257 E(ELEC)=99.782 | | E(HARM)=0.000 E(CDIH)=4.558 E(NCS )=0.000 E(NOE )=4.190 | | E(COUP)=0.000 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)=-2932.720 E(kin)=7426.189 temperature=499.369 | | Etotal =-10358.909 grad(E)=35.443 E(BOND)=2768.797 E(ANGL)=2197.434 | | E(DIHE)=1473.103 E(IMPR)=205.272 E(VDW )=504.816 E(ELEC)=-17549.342 | | E(HARM)=0.000 E(CDIH)=15.527 E(NCS )=0.000 E(NOE )=25.483 | | E(COUP)=0.000 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)=402.879 E(kin)=62.976 temperature=4.235 | | Etotal =379.560 grad(E)=0.494 E(BOND)=66.251 E(ANGL)=70.699 | | E(DIHE)=21.573 E(IMPR)=16.121 E(VDW )=214.732 E(ELEC)=505.199 | | E(HARM)=0.000 E(CDIH)=4.582 E(NCS )=0.000 E(NOE )=5.077 | | E(COUP)=0.000 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 644077 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644791 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-2812.962 E(kin)=7514.681 temperature=505.320 | | Etotal =-10327.643 grad(E)=34.662 E(BOND)=2690.803 E(ANGL)=2191.964 | | E(DIHE)=1451.808 E(IMPR)=205.645 E(VDW )=393.061 E(ELEC)=-17299.583 | | E(HARM)=0.000 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=27.750 | | E(COUP)=0.000 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)=-2787.308 E(kin)=7437.956 temperature=500.160 | | Etotal =-10225.264 grad(E)=35.233 E(BOND)=2732.979 E(ANGL)=2206.124 | | E(DIHE)=1438.575 E(IMPR)=204.148 E(VDW )=457.014 E(ELEC)=-17308.318 | | E(HARM)=0.000 E(CDIH)=15.174 E(NCS )=0.000 E(NOE )=29.040 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.666 E(kin)=38.257 temperature=2.573 | | Etotal =44.584 grad(E)=0.243 E(BOND)=54.345 E(ANGL)=37.569 | | E(DIHE)=8.276 E(IMPR)=7.424 E(VDW )=19.767 E(ELEC)=39.359 | | E(HARM)=0.000 E(CDIH)=4.483 E(NCS )=0.000 E(NOE )=5.154 | | E(COUP)=0.000 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)=-2928.314 E(kin)=7426.546 temperature=499.393 | | Etotal =-10354.860 grad(E)=35.437 E(BOND)=2767.711 E(ANGL)=2197.697 | | E(DIHE)=1472.057 E(IMPR)=205.238 E(VDW )=503.367 E(ELEC)=-17542.038 | | E(HARM)=0.000 E(CDIH)=15.517 E(NCS )=0.000 E(NOE )=25.591 | | E(COUP)=0.000 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)=397.531 E(kin)=62.404 temperature=4.196 | | Etotal =374.546 grad(E)=0.490 E(BOND)=66.208 E(ANGL)=69.942 | | E(DIHE)=22.100 E(IMPR)=15.929 E(VDW )=211.640 E(ELEC)=499.245 | | E(HARM)=0.000 E(CDIH)=4.579 E(NCS )=0.000 E(NOE )=5.115 | | E(COUP)=0.000 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 644918 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645708 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645664 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-2775.432 E(kin)=7438.189 temperature=500.176 | | Etotal =-10213.621 grad(E)=35.179 E(BOND)=2763.958 E(ANGL)=2124.433 | | E(DIHE)=1454.258 E(IMPR)=218.722 E(VDW )=393.439 E(ELEC)=-17201.078 | | E(HARM)=0.000 E(CDIH)=9.993 E(NCS )=0.000 E(NOE )=22.655 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2768.196 E(kin)=7430.088 temperature=499.631 | | Etotal =-10198.284 grad(E)=35.207 E(BOND)=2717.533 E(ANGL)=2174.161 | | E(DIHE)=1447.128 E(IMPR)=207.310 E(VDW )=331.754 E(ELEC)=-17117.414 | | E(HARM)=0.000 E(CDIH)=13.162 E(NCS )=0.000 E(NOE )=28.082 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.764 E(kin)=60.653 temperature=4.079 | | Etotal =67.359 grad(E)=0.409 E(BOND)=42.719 E(ANGL)=51.862 | | E(DIHE)=4.638 E(IMPR)=3.842 E(VDW )=28.300 E(ELEC)=68.308 | | E(HARM)=0.000 E(CDIH)=3.969 E(NCS )=0.000 E(NOE )=4.627 | | E(COUP)=0.000 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)=-2923.604 E(kin)=7426.650 temperature=499.400 | | Etotal =-10350.254 grad(E)=35.430 E(BOND)=2766.236 E(ANGL)=2197.005 | | E(DIHE)=1471.324 E(IMPR)=205.299 E(VDW )=498.320 E(ELEC)=-17529.549 | | E(HARM)=0.000 E(CDIH)=15.448 E(NCS )=0.000 E(NOE )=25.664 | | E(COUP)=0.000 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)=392.628 E(kin)=62.356 temperature=4.193 | | Etotal =370.125 grad(E)=0.489 E(BOND)=66.182 E(ANGL)=69.591 | | E(DIHE)=22.191 E(IMPR)=15.710 E(VDW )=210.567 E(ELEC)=497.191 | | E(HARM)=0.000 E(CDIH)=4.580 E(NCS )=0.000 E(NOE )=5.119 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646631 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646663 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2807.691 E(kin)=7453.256 temperature=501.189 | | Etotal =-10260.948 grad(E)=35.283 E(BOND)=2698.791 E(ANGL)=2201.350 | | E(DIHE)=1449.306 E(IMPR)=210.962 E(VDW )=562.834 E(ELEC)=-17427.693 | | E(HARM)=0.000 E(CDIH)=10.458 E(NCS )=0.000 E(NOE )=33.044 | | E(COUP)=0.000 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)=-2772.194 E(kin)=7441.364 temperature=500.389 | | Etotal =-10213.558 grad(E)=35.132 E(BOND)=2717.719 E(ANGL)=2195.168 | | E(DIHE)=1454.370 E(IMPR)=218.689 E(VDW )=464.804 E(ELEC)=-17300.760 | | E(HARM)=0.000 E(CDIH)=9.900 E(NCS )=0.000 E(NOE )=26.552 | | E(COUP)=0.000 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)=20.277 E(kin)=49.667 temperature=3.340 | | Etotal =54.942 grad(E)=0.349 E(BOND)=64.921 E(ANGL)=38.015 | | E(DIHE)=7.699 E(IMPR)=5.883 E(VDW )=51.817 E(ELEC)=75.254 | | E(HARM)=0.000 E(CDIH)=2.431 E(NCS )=0.000 E(NOE )=5.599 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-2919.278 E(kin)=7427.071 temperature=499.428 | | Etotal =-10346.349 grad(E)=35.422 E(BOND)=2764.849 E(ANGL)=2196.953 | | E(DIHE)=1470.840 E(IMPR)=205.682 E(VDW )=497.362 E(ELEC)=-17523.012 | | E(HARM)=0.000 E(CDIH)=15.289 E(NCS )=0.000 E(NOE )=25.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1750 steps ----------------------- | E(kin)+E(total)=387.815 E(kin)=62.078 temperature=4.174 | | Etotal =365.627 grad(E)=0.488 E(BOND)=66.638 E(ANGL)=68.890 | | E(DIHE)=22.091 E(IMPR)=15.676 E(VDW )=207.796 E(ELEC)=491.682 | | E(HARM)=0.000 E(CDIH)=4.626 E(NCS )=0.000 E(NOE )=5.136 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646824 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647179 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2808.114 E(kin)=7427.596 temperature=499.464 | | Etotal =-10235.710 grad(E)=35.179 E(BOND)=2684.139 E(ANGL)=2194.107 | | E(DIHE)=1451.440 E(IMPR)=220.502 E(VDW )=469.026 E(ELEC)=-17297.550 | | E(HARM)=0.000 E(CDIH)=13.705 E(NCS )=0.000 E(NOE )=28.921 | | E(COUP)=0.000 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)=-2803.984 E(kin)=7434.318 temperature=499.916 | | Etotal =-10238.302 grad(E)=35.139 E(BOND)=2714.178 E(ANGL)=2198.096 | | E(DIHE)=1455.214 E(IMPR)=218.619 E(VDW )=498.684 E(ELEC)=-17364.808 | | E(HARM)=0.000 E(CDIH)=10.613 E(NCS )=0.000 E(NOE )=31.102 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.248 E(kin)=45.162 temperature=3.037 | | Etotal =46.069 grad(E)=0.266 E(BOND)=68.312 E(ANGL)=36.596 | | E(DIHE)=5.935 E(IMPR)=6.009 E(VDW )=46.522 E(ELEC)=71.076 | | E(HARM)=0.000 E(CDIH)=2.321 E(NCS )=0.000 E(NOE )=3.514 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1800 steps ----------------------------- | E(kin)+E(total)=-2916.076 E(kin)=7427.272 temperature=499.442 | | Etotal =-10343.347 grad(E)=35.414 E(BOND)=2763.442 E(ANGL)=2196.984 | | E(DIHE)=1470.405 E(IMPR)=206.041 E(VDW )=497.399 E(ELEC)=-17518.618 | | E(HARM)=0.000 E(CDIH)=15.159 E(NCS )=0.000 E(NOE )=25.840 | | E(COUP)=0.000 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)=382.870 E(kin)=61.682 temperature=4.148 | | Etotal =361.032 grad(E)=0.486 E(BOND)=67.203 E(ANGL)=68.200 | | E(DIHE)=21.955 E(IMPR)=15.634 E(VDW )=205.037 E(ELEC)=485.646 | | E(HARM)=0.000 E(CDIH)=4.642 E(NCS )=0.000 E(NOE )=5.174 | | E(COUP)=0.000 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 647720 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647586 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647619 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647790 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2711.936 E(kin)=7361.362 temperature=495.010 | | Etotal =-10073.299 grad(E)=35.466 E(BOND)=2694.966 E(ANGL)=2246.995 | | E(DIHE)=1454.698 E(IMPR)=204.592 E(VDW )=442.908 E(ELEC)=-17158.320 | | E(HARM)=0.000 E(CDIH)=10.242 E(NCS )=0.000 E(NOE )=30.622 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2782.395 E(kin)=7422.953 temperature=499.151 | | Etotal =-10205.348 grad(E)=35.192 E(BOND)=2720.063 E(ANGL)=2192.011 | | E(DIHE)=1454.674 E(IMPR)=214.290 E(VDW )=455.936 E(ELEC)=-17280.047 | | E(HARM)=0.000 E(CDIH)=10.772 E(NCS )=0.000 E(NOE )=26.952 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=23.541 E(kin)=50.643 temperature=3.405 | | Etotal =58.577 grad(E)=0.241 E(BOND)=65.227 E(ANGL)=55.283 | | E(DIHE)=4.342 E(IMPR)=9.502 E(VDW )=50.795 E(ELEC)=67.292 | | E(HARM)=0.000 E(CDIH)=4.407 E(NCS )=0.000 E(NOE )=4.113 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-2912.463 E(kin)=7427.155 temperature=499.434 | | Etotal =-10339.618 grad(E)=35.408 E(BOND)=2762.269 E(ANGL)=2196.850 | | E(DIHE)=1469.980 E(IMPR)=206.264 E(VDW )=496.278 E(ELEC)=-17512.170 | | E(HARM)=0.000 E(CDIH)=15.041 E(NCS )=0.000 E(NOE )=25.870 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1850 steps ----------------------- | E(kin)+E(total)=378.302 E(kin)=61.414 temperature=4.130 | | Etotal =356.952 grad(E)=0.482 E(BOND)=67.518 E(ANGL)=67.888 | | E(DIHE)=21.818 E(IMPR)=15.558 E(VDW )=202.531 E(ELEC)=480.725 | | E(HARM)=0.000 E(CDIH)=4.690 E(NCS )=0.000 E(NOE )=5.152 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647575 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647754 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647609 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647749 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2627.813 E(kin)=7407.064 temperature=498.083 | | Etotal =-10034.877 grad(E)=35.717 E(BOND)=2703.909 E(ANGL)=2161.799 | | E(DIHE)=1464.893 E(IMPR)=203.604 E(VDW )=470.441 E(ELEC)=-17086.875 | | E(HARM)=0.000 E(CDIH)=24.214 E(NCS )=0.000 E(NOE )=23.137 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2682.461 E(kin)=7426.280 temperature=499.375 | | Etotal =-10108.741 grad(E)=35.301 E(BOND)=2734.807 E(ANGL)=2203.311 | | E(DIHE)=1470.423 E(IMPR)=211.587 E(VDW )=376.808 E(ELEC)=-17146.170 | | E(HARM)=0.000 E(CDIH)=14.388 E(NCS )=0.000 E(NOE )=26.106 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.921 E(kin)=39.948 temperature=2.686 | | Etotal =44.480 grad(E)=0.156 E(BOND)=50.723 E(ANGL)=33.874 | | E(DIHE)=7.891 E(IMPR)=8.572 E(VDW )=46.472 E(ELEC)=45.047 | | E(HARM)=0.000 E(CDIH)=4.600 E(NCS )=0.000 E(NOE )=2.882 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-2906.410 E(kin)=7427.132 temperature=499.432 | | Etotal =-10333.542 grad(E)=35.405 E(BOND)=2761.547 E(ANGL)=2197.020 | | E(DIHE)=1469.992 E(IMPR)=206.404 E(VDW )=493.134 E(ELEC)=-17502.538 | | E(HARM)=0.000 E(CDIH)=15.023 E(NCS )=0.000 E(NOE )=25.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1900 steps ----------------------- | E(kin)+E(total)=375.116 E(kin)=60.946 temperature=4.098 | | Etotal =354.231 grad(E)=0.477 E(BOND)=67.274 E(ANGL)=67.222 | | E(DIHE)=21.567 E(IMPR)=15.438 E(VDW )=200.903 E(ELEC)=478.018 | | E(HARM)=0.000 E(CDIH)=4.689 E(NCS )=0.000 E(NOE )=5.105 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648119 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648158 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2689.596 E(kin)=7374.039 temperature=495.862 | | Etotal =-10063.635 grad(E)=35.866 E(BOND)=2665.357 E(ANGL)=2273.526 | | E(DIHE)=1470.621 E(IMPR)=215.723 E(VDW )=453.995 E(ELEC)=-17176.132 | | E(HARM)=0.000 E(CDIH)=11.966 E(NCS )=0.000 E(NOE )=21.308 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2661.739 E(kin)=7444.276 temperature=500.585 | | Etotal =-10106.015 grad(E)=35.366 E(BOND)=2739.973 E(ANGL)=2193.302 | | E(DIHE)=1472.167 E(IMPR)=210.507 E(VDW )=449.569 E(ELEC)=-17210.838 | | E(HARM)=0.000 E(CDIH)=13.770 E(NCS )=0.000 E(NOE )=25.536 | | E(COUP)=0.000 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)=42.085 E(kin)=51.568 temperature=3.468 | | Etotal =65.179 grad(E)=0.350 E(BOND)=53.863 E(ANGL)=41.018 | | E(DIHE)=6.451 E(IMPR)=10.476 E(VDW )=18.849 E(ELEC)=77.413 | | E(HARM)=0.000 E(CDIH)=3.688 E(NCS )=0.000 E(NOE )=5.510 | | E(COUP)=0.000 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)=-2900.136 E(kin)=7427.572 temperature=499.462 | | Etotal =-10327.708 grad(E)=35.404 E(BOND)=2760.994 E(ANGL)=2196.925 | | E(DIHE)=1470.048 E(IMPR)=206.509 E(VDW )=492.017 E(ELEC)=-17495.059 | | E(HARM)=0.000 E(CDIH)=14.991 E(NCS )=0.000 E(NOE )=25.867 | | E(COUP)=0.000 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)=372.351 E(kin)=60.784 temperature=4.087 | | Etotal =351.659 grad(E)=0.474 E(BOND)=67.050 E(ANGL)=66.682 | | E(DIHE)=21.317 E(IMPR)=15.345 E(VDW )=198.453 E(ELEC)=474.259 | | E(HARM)=0.000 E(CDIH)=4.670 E(NCS )=0.000 E(NOE )=5.116 | | E(COUP)=0.000 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 647919 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647915 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647780 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647601 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2694.163 E(kin)=7545.011 temperature=507.359 | | Etotal =-10239.173 grad(E)=35.114 E(BOND)=2662.013 E(ANGL)=2144.007 | | E(DIHE)=1446.321 E(IMPR)=220.756 E(VDW )=405.993 E(ELEC)=-17148.087 | | E(HARM)=0.000 E(CDIH)=10.473 E(NCS )=0.000 E(NOE )=19.350 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2644.848 E(kin)=7438.927 temperature=500.226 | | Etotal =-10083.775 grad(E)=35.339 E(BOND)=2745.171 E(ANGL)=2209.708 | | E(DIHE)=1460.040 E(IMPR)=217.336 E(VDW )=411.689 E(ELEC)=-17164.361 | | E(HARM)=0.000 E(CDIH)=11.917 E(NCS )=0.000 E(NOE )=24.725 | | 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 50 steps ----------------------- | E(kin)+E(total)=20.742 E(kin)=50.687 temperature=3.408 | | Etotal =57.656 grad(E)=0.390 E(BOND)=50.509 E(ANGL)=42.700 | | E(DIHE)=8.962 E(IMPR)=6.541 E(VDW )=31.039 E(ELEC)=44.975 | | E(HARM)=0.000 E(CDIH)=3.924 E(NCS )=0.000 E(NOE )=5.709 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-2893.754 E(kin)=7427.856 temperature=499.481 | | Etotal =-10321.610 grad(E)=35.402 E(BOND)=2760.598 E(ANGL)=2197.244 | | E(DIHE)=1469.798 E(IMPR)=206.780 E(VDW )=490.009 E(ELEC)=-17486.792 | | E(HARM)=0.000 E(CDIH)=14.914 E(NCS )=0.000 E(NOE )=25.839 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 2000 steps ----------------------- | E(kin)+E(total)=369.835 E(kin)=60.578 temperature=4.074 | | Etotal =349.437 grad(E)=0.472 E(BOND)=66.732 E(ANGL)=66.218 | | E(DIHE)=21.154 E(IMPR)=15.281 E(VDW )=196.419 E(ELEC)=471.184 | | E(HARM)=0.000 E(CDIH)=4.677 E(NCS )=0.000 E(NOE )=5.135 | | E(COUP)=0.000 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] : 9.28131 -7.04345 -26.22826 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: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4989 SELRPN: 0 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : 0.00063 -0.03060 -0.03434 ang. mom. [amu A/ps] : 6575.56769-233894.92114 137205.34070 kin. ener. [Kcal/mol] : 0.63079 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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 12709 exclusions, 4287 interactions(1-4) and 8422 GB exclusions NBONDS: found 647584 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)=-441.108 E(kin)=7447.797 temperature=500.822 | | Etotal =-7888.905 grad(E)=45.043 E(BOND)=3904.108 E(ANGL)=2199.664 | | E(DIHE)=2410.536 E(IMPR)=309.058 E(VDW )=405.993 E(ELEC)=-17148.087 | | E(HARM)=0.000 E(CDIH)=10.473 E(NCS )=0.000 E(NOE )=19.350 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647588 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647398 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1493.623 E(kin)=7492.159 temperature=503.805 | | Etotal =-8985.782 grad(E)=39.556 E(BOND)=2863.754 E(ANGL)=2129.690 | | E(DIHE)=2327.223 E(IMPR)=259.805 E(VDW )=366.073 E(ELEC)=-16980.935 | | E(HARM)=0.000 E(CDIH)=19.824 E(NCS )=0.000 E(NOE )=28.783 | | E(COUP)=0.000 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)=-1250.078 E(kin)=7555.911 temperature=508.092 | | Etotal =-8805.989 grad(E)=40.121 E(BOND)=2971.298 E(ANGL)=2192.280 | | E(DIHE)=2359.353 E(IMPR)=275.133 E(VDW )=401.090 E(ELEC)=-17046.792 | | E(HARM)=0.000 E(CDIH)=14.416 E(NCS )=0.000 E(NOE )=27.234 | | E(COUP)=0.000 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)=227.053 E(kin)=208.970 temperature=14.052 | | Etotal =168.602 grad(E)=1.137 E(BOND)=140.273 E(ANGL)=55.911 | | E(DIHE)=24.659 E(IMPR)=16.125 E(VDW )=55.974 E(ELEC)=64.369 | | E(HARM)=0.000 E(CDIH)=5.738 E(NCS )=0.000 E(NOE )=4.708 | | E(COUP)=0.000 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 647286 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647091 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646789 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646804 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1595.626 E(kin)=7423.550 temperature=499.192 | | Etotal =-9019.175 grad(E)=39.712 E(BOND)=2870.971 E(ANGL)=2127.497 | | E(DIHE)=2333.929 E(IMPR)=259.545 E(VDW )=445.102 E(ELEC)=-17103.544 | | E(HARM)=0.000 E(CDIH)=21.964 E(NCS )=0.000 E(NOE )=25.359 | | 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)=-1531.101 E(kin)=7447.506 temperature=500.802 | | Etotal =-8978.606 grad(E)=39.728 E(BOND)=2913.735 E(ANGL)=2125.486 | | E(DIHE)=2324.671 E(IMPR)=249.654 E(VDW )=397.887 E(ELEC)=-17032.931 | | E(HARM)=0.000 E(CDIH)=15.279 E(NCS )=0.000 E(NOE )=27.611 | | E(COUP)=0.000 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)=41.980 E(kin)=54.201 temperature=3.645 | | Etotal =67.606 grad(E)=0.244 E(BOND)=53.539 E(ANGL)=31.885 | | E(DIHE)=7.201 E(IMPR)=11.629 E(VDW )=22.236 E(ELEC)=46.915 | | E(HARM)=0.000 E(CDIH)=3.003 E(NCS )=0.000 E(NOE )=6.196 | | E(COUP)=0.000 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)=-1390.589 E(kin)=7501.708 temperature=504.447 | | Etotal =-8892.298 grad(E)=39.925 E(BOND)=2942.517 E(ANGL)=2158.883 | | E(DIHE)=2342.012 E(IMPR)=262.394 E(VDW )=399.489 E(ELEC)=-17039.861 | | E(HARM)=0.000 E(CDIH)=14.847 E(NCS )=0.000 E(NOE )=27.422 | | E(COUP)=0.000 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)=215.409 E(kin)=161.991 temperature=10.893 | | Etotal =154.751 grad(E)=0.845 E(BOND)=110.000 E(ANGL)=56.451 | | E(DIHE)=25.113 E(IMPR)=18.972 E(VDW )=42.619 E(ELEC)=56.747 | | E(HARM)=0.000 E(CDIH)=4.600 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 646542 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646581 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646491 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1758.129 E(kin)=7453.784 temperature=501.225 | | Etotal =-9211.913 grad(E)=39.778 E(BOND)=2836.811 E(ANGL)=2184.727 | | E(DIHE)=2274.794 E(IMPR)=254.347 E(VDW )=380.881 E(ELEC)=-17179.368 | | E(HARM)=0.000 E(CDIH)=15.420 E(NCS )=0.000 E(NOE )=20.476 | | E(COUP)=0.000 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)=-1689.882 E(kin)=7458.525 temperature=501.543 | | Etotal =-9148.407 grad(E)=39.433 E(BOND)=2874.622 E(ANGL)=2120.594 | | E(DIHE)=2291.072 E(IMPR)=258.329 E(VDW )=446.745 E(ELEC)=-17185.759 | | E(HARM)=0.000 E(CDIH)=16.943 E(NCS )=0.000 E(NOE )=29.047 | | E(COUP)=0.000 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)=43.488 E(kin)=59.686 temperature=4.014 | | Etotal =67.501 grad(E)=0.255 E(BOND)=63.989 E(ANGL)=40.535 | | E(DIHE)=21.739 E(IMPR)=9.384 E(VDW )=49.041 E(ELEC)=52.224 | | E(HARM)=0.000 E(CDIH)=4.875 E(NCS )=0.000 E(NOE )=3.812 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1490.353 E(kin)=7487.314 temperature=503.479 | | Etotal =-8977.667 grad(E)=39.761 E(BOND)=2919.885 E(ANGL)=2146.120 | | E(DIHE)=2325.032 E(IMPR)=261.039 E(VDW )=415.241 E(ELEC)=-17088.494 | | E(HARM)=0.000 E(CDIH)=15.546 E(NCS )=0.000 E(NOE )=27.964 | | E(COUP)=0.000 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)=226.871 E(kin)=138.188 temperature=9.292 | | Etotal =179.053 grad(E)=0.743 E(BOND)=102.254 E(ANGL)=54.754 | | E(DIHE)=33.980 E(IMPR)=16.522 E(VDW )=50.088 E(ELEC)=88.239 | | E(HARM)=0.000 E(CDIH)=4.796 E(NCS )=0.000 E(NOE )=5.064 | | E(COUP)=0.000 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 646264 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645912 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645624 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1616.969 E(kin)=7415.697 temperature=498.664 | | Etotal =-9032.666 grad(E)=39.758 E(BOND)=2938.104 E(ANGL)=2177.604 | | E(DIHE)=2295.351 E(IMPR)=260.939 E(VDW )=394.644 E(ELEC)=-17158.410 | | E(HARM)=0.000 E(CDIH)=19.856 E(NCS )=0.000 E(NOE )=39.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1693.852 E(kin)=7417.085 temperature=498.757 | | Etotal =-9110.936 grad(E)=39.346 E(BOND)=2859.867 E(ANGL)=2155.297 | | E(DIHE)=2298.320 E(IMPR)=254.264 E(VDW )=392.379 E(ELEC)=-17116.752 | | E(HARM)=0.000 E(CDIH)=14.352 E(NCS )=0.000 E(NOE )=31.336 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.176 E(kin)=58.243 temperature=3.917 | | Etotal =75.705 grad(E)=0.414 E(BOND)=63.061 E(ANGL)=35.691 | | E(DIHE)=10.597 E(IMPR)=6.698 E(VDW )=15.293 E(ELEC)=44.611 | | E(HARM)=0.000 E(CDIH)=4.438 E(NCS )=0.000 E(NOE )=6.902 | | E(COUP)=0.000 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)=-1541.228 E(kin)=7469.757 temperature=502.299 | | Etotal =-9010.985 grad(E)=39.657 E(BOND)=2904.881 E(ANGL)=2148.414 | | E(DIHE)=2318.354 E(IMPR)=259.345 E(VDW )=409.525 E(ELEC)=-17095.558 | | E(HARM)=0.000 E(CDIH)=15.247 E(NCS )=0.000 E(NOE )=28.807 | | 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)=216.846 E(kin)=126.865 temperature=8.531 | | Etotal =169.729 grad(E)=0.699 E(BOND)=97.527 E(ANGL)=50.820 | | E(DIHE)=32.060 E(IMPR)=14.985 E(VDW )=45.145 E(ELEC)=80.541 | | E(HARM)=0.000 E(CDIH)=4.737 E(NCS )=0.000 E(NOE )=5.768 | | E(COUP)=0.000 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] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : -0.02300 0.00401 -0.00080 ang. mom. [amu A/ps] :-154860.67203 50370.46381 -65771.20157 kin. ener. [Kcal/mol] : 0.16272 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-1868.506 E(kin)=7063.043 temperature=474.950 | | Etotal =-8931.550 grad(E)=39.050 E(BOND)=2873.483 E(ANGL)=2238.966 | | E(DIHE)=2295.351 E(IMPR)=365.315 E(VDW )=394.644 E(ELEC)=-17158.410 | | E(HARM)=0.000 E(CDIH)=19.856 E(NCS )=0.000 E(NOE )=39.245 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645566 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645479 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645299 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645060 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2262.980 E(kin)=7090.059 temperature=476.766 | | Etotal =-9353.039 grad(E)=36.005 E(BOND)=2505.003 E(ANGL)=1970.309 | | E(DIHE)=2302.830 E(IMPR)=280.254 E(VDW )=333.428 E(ELEC)=-16791.340 | | E(HARM)=0.000 E(CDIH)=17.727 E(NCS )=0.000 E(NOE )=28.751 | | E(COUP)=0.000 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)=-2275.461 E(kin)=7107.979 temperature=477.971 | | Etotal =-9383.440 grad(E)=36.439 E(BOND)=2529.376 E(ANGL)=1994.891 | | E(DIHE)=2305.931 E(IMPR)=297.263 E(VDW )=390.784 E(ELEC)=-16951.778 | | E(HARM)=0.000 E(CDIH)=17.183 E(NCS )=0.000 E(NOE )=32.910 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=108.915 E(kin)=135.527 temperature=9.113 | | Etotal =105.492 grad(E)=0.840 E(BOND)=67.592 E(ANGL)=65.183 | | E(DIHE)=10.316 E(IMPR)=15.621 E(VDW )=29.725 E(ELEC)=106.640 | | E(HARM)=0.000 E(CDIH)=6.541 E(NCS )=0.000 E(NOE )=7.209 | | 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 645204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645244 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645257 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645355 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2391.132 E(kin)=7146.586 temperature=480.567 | | Etotal =-9537.718 grad(E)=35.674 E(BOND)=2495.432 E(ANGL)=1913.098 | | E(DIHE)=2313.825 E(IMPR)=273.796 E(VDW )=385.811 E(ELEC)=-16943.059 | | E(HARM)=0.000 E(CDIH)=10.249 E(NCS )=0.000 E(NOE )=13.130 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2309.226 E(kin)=7081.119 temperature=476.165 | | Etotal =-9390.344 grad(E)=36.388 E(BOND)=2518.659 E(ANGL)=1956.208 | | E(DIHE)=2300.546 E(IMPR)=270.412 E(VDW )=385.641 E(ELEC)=-16866.727 | | E(HARM)=0.000 E(CDIH)=13.826 E(NCS )=0.000 E(NOE )=31.091 | | E(COUP)=0.000 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)=29.107 E(kin)=55.155 temperature=3.709 | | Etotal =66.765 grad(E)=0.416 E(BOND)=45.368 E(ANGL)=43.909 | | E(DIHE)=9.949 E(IMPR)=10.454 E(VDW )=45.739 E(ELEC)=73.227 | | E(HARM)=0.000 E(CDIH)=4.149 E(NCS )=0.000 E(NOE )=7.937 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-2292.343 E(kin)=7094.549 temperature=477.068 | | Etotal =-9386.892 grad(E)=36.413 E(BOND)=2524.018 E(ANGL)=1975.550 | | E(DIHE)=2303.238 E(IMPR)=283.837 E(VDW )=388.213 E(ELEC)=-16909.253 | | E(HARM)=0.000 E(CDIH)=15.504 E(NCS )=0.000 E(NOE )=32.000 | | 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 100 steps ----------------------- | E(kin)+E(total)=81.485 E(kin)=104.332 temperature=7.016 | | Etotal =88.346 grad(E)=0.663 E(BOND)=57.812 E(ANGL)=58.843 | | E(DIHE)=10.486 E(IMPR)=18.892 E(VDW )=38.658 E(ELEC)=100.874 | | E(HARM)=0.000 E(CDIH)=5.728 E(NCS )=0.000 E(NOE )=7.636 | | E(COUP)=0.000 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 645308 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645327 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645332 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2380.246 E(kin)=7113.458 temperature=478.340 | | Etotal =-9493.705 grad(E)=36.028 E(BOND)=2456.288 E(ANGL)=1948.298 | | E(DIHE)=2297.755 E(IMPR)=302.989 E(VDW )=275.380 E(ELEC)=-16813.357 | | E(HARM)=0.000 E(CDIH)=9.715 E(NCS )=0.000 E(NOE )=29.227 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2385.118 E(kin)=7062.088 temperature=474.885 | | Etotal =-9447.206 grad(E)=36.272 E(BOND)=2507.630 E(ANGL)=1984.249 | | E(DIHE)=2302.259 E(IMPR)=281.896 E(VDW )=383.481 E(ELEC)=-16949.053 | | E(HARM)=0.000 E(CDIH)=15.023 E(NCS )=0.000 E(NOE )=27.309 | | E(COUP)=0.000 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)=10.302 E(kin)=39.132 temperature=2.631 | | Etotal =39.693 grad(E)=0.282 E(BOND)=30.568 E(ANGL)=32.751 | | E(DIHE)=8.080 E(IMPR)=14.654 E(VDW )=37.908 E(ELEC)=44.569 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=5.534 | | E(COUP)=0.000 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)=-2323.268 E(kin)=7083.729 temperature=476.341 | | Etotal =-9406.997 grad(E)=36.366 E(BOND)=2518.555 E(ANGL)=1978.450 | | E(DIHE)=2302.912 E(IMPR)=283.190 E(VDW )=386.636 E(ELEC)=-16922.519 | | E(HARM)=0.000 E(CDIH)=15.344 E(NCS )=0.000 E(NOE )=30.436 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=79.841 E(kin)=89.451 temperature=6.015 | | Etotal =80.851 grad(E)=0.569 E(BOND)=50.983 E(ANGL)=51.795 | | E(DIHE)=9.761 E(IMPR)=17.617 E(VDW )=38.474 E(ELEC)=88.305 | | E(HARM)=0.000 E(CDIH)=5.241 E(NCS )=0.000 E(NOE )=7.347 | | E(COUP)=0.000 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 645423 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645656 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645617 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645571 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2361.706 E(kin)=7062.908 temperature=474.940 | | Etotal =-9424.613 grad(E)=36.282 E(BOND)=2516.618 E(ANGL)=2007.658 | | E(DIHE)=2303.793 E(IMPR)=278.528 E(VDW )=363.955 E(ELEC)=-16942.090 | | E(HARM)=0.000 E(CDIH)=14.763 E(NCS )=0.000 E(NOE )=32.162 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2369.063 E(kin)=7061.917 temperature=474.874 | | Etotal =-9430.980 grad(E)=36.154 E(BOND)=2490.512 E(ANGL)=2001.525 | | E(DIHE)=2293.381 E(IMPR)=288.068 E(VDW )=286.234 E(ELEC)=-16833.648 | | E(HARM)=0.000 E(CDIH)=13.591 E(NCS )=0.000 E(NOE )=29.356 | | E(COUP)=0.000 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)=22.143 E(kin)=44.365 temperature=2.983 | | Etotal =46.658 grad(E)=0.189 E(BOND)=38.676 E(ANGL)=33.421 | | E(DIHE)=5.747 E(IMPR)=12.035 E(VDW )=45.904 E(ELEC)=66.621 | | E(HARM)=0.000 E(CDIH)=4.200 E(NCS )=0.000 E(NOE )=2.273 | | E(COUP)=0.000 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)=-2334.717 E(kin)=7078.276 temperature=475.974 | | Etotal =-9412.993 grad(E)=36.313 E(BOND)=2511.544 E(ANGL)=1984.218 | | E(DIHE)=2300.529 E(IMPR)=284.410 E(VDW )=361.535 E(ELEC)=-16900.302 | | E(HARM)=0.000 E(CDIH)=14.906 E(NCS )=0.000 E(NOE )=30.166 | | E(COUP)=0.000 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)=72.779 E(kin)=81.132 temperature=5.456 | | Etotal =74.530 grad(E)=0.510 E(BOND)=49.708 E(ANGL)=48.899 | | E(DIHE)=9.836 E(IMPR)=16.536 E(VDW )=59.389 E(ELEC)=91.863 | | E(HARM)=0.000 E(CDIH)=5.059 E(NCS )=0.000 E(NOE )=6.480 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : 0.02927 -0.02567 -0.00802 ang. mom. [amu A/ps] : -72077.39004 28825.94630 -10579.34713 kin. ener. [Kcal/mol] : 0.47114 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-2628.577 E(kin)=6676.210 temperature=448.937 | | Etotal =-9304.786 grad(E)=35.811 E(BOND)=2468.049 E(ANGL)=2064.643 | | E(DIHE)=2303.793 E(IMPR)=389.939 E(VDW )=363.955 E(ELEC)=-16942.090 | | E(HARM)=0.000 E(CDIH)=14.763 E(NCS )=0.000 E(NOE )=32.162 | | 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 645365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645197 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3031.140 E(kin)=6723.574 temperature=452.122 | | Etotal =-9754.715 grad(E)=34.002 E(BOND)=2272.399 E(ANGL)=1833.647 | | E(DIHE)=2299.332 E(IMPR)=318.540 E(VDW )=289.676 E(ELEC)=-16818.675 | | E(HARM)=0.000 E(CDIH)=19.019 E(NCS )=0.000 E(NOE )=31.348 | | E(COUP)=0.000 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)=-2907.880 E(kin)=6740.631 temperature=453.269 | | Etotal =-9648.511 grad(E)=34.258 E(BOND)=2293.036 E(ANGL)=1933.119 | | E(DIHE)=2286.189 E(IMPR)=323.956 E(VDW )=329.766 E(ELEC)=-16863.730 | | E(HARM)=0.000 E(CDIH)=16.362 E(NCS )=0.000 E(NOE )=32.791 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=99.085 E(kin)=60.256 temperature=4.052 | | Etotal =77.698 grad(E)=0.347 E(BOND)=42.554 E(ANGL)=60.404 | | E(DIHE)=6.190 E(IMPR)=17.776 E(VDW )=30.628 E(ELEC)=47.671 | | E(HARM)=0.000 E(CDIH)=5.182 E(NCS )=0.000 E(NOE )=3.099 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644828 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644738 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644564 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3079.189 E(kin)=6693.090 temperature=450.072 | | Etotal =-9772.278 grad(E)=34.142 E(BOND)=2319.215 E(ANGL)=1843.657 | | E(DIHE)=2297.655 E(IMPR)=306.907 E(VDW )=376.610 E(ELEC)=-16961.827 | | E(HARM)=0.000 E(CDIH)=11.882 E(NCS )=0.000 E(NOE )=33.622 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3028.513 E(kin)=6696.818 temperature=450.323 | | Etotal =-9725.331 grad(E)=34.133 E(BOND)=2288.185 E(ANGL)=1884.388 | | E(DIHE)=2299.294 E(IMPR)=301.137 E(VDW )=363.126 E(ELEC)=-16907.507 | | E(HARM)=0.000 E(CDIH)=14.483 E(NCS )=0.000 E(NOE )=31.563 | | E(COUP)=0.000 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)=20.799 E(kin)=38.405 temperature=2.583 | | Etotal =44.423 grad(E)=0.191 E(BOND)=30.768 E(ANGL)=30.828 | | E(DIHE)=13.515 E(IMPR)=5.457 E(VDW )=28.693 E(ELEC)=41.385 | | E(HARM)=0.000 E(CDIH)=3.301 E(NCS )=0.000 E(NOE )=6.603 | | E(COUP)=0.000 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)=-2968.196 E(kin)=6718.724 temperature=451.796 | | Etotal =-9686.921 grad(E)=34.196 E(BOND)=2290.610 E(ANGL)=1908.754 | | E(DIHE)=2292.741 E(IMPR)=312.547 E(VDW )=346.446 E(ELEC)=-16885.618 | | E(HARM)=0.000 E(CDIH)=15.422 E(NCS )=0.000 E(NOE )=32.177 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=93.613 E(kin)=55.071 temperature=3.703 | | Etotal =74.030 grad(E)=0.287 E(BOND)=37.211 E(ANGL)=53.788 | | E(DIHE)=12.386 E(IMPR)=17.409 E(VDW )=34.043 E(ELEC)=49.716 | | E(HARM)=0.000 E(CDIH)=4.445 E(NCS )=0.000 E(NOE )=5.194 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644704 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644874 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645017 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3268.675 E(kin)=6690.674 temperature=449.910 | | Etotal =-9959.349 grad(E)=33.872 E(BOND)=2290.774 E(ANGL)=1854.697 | | E(DIHE)=2269.355 E(IMPR)=285.566 E(VDW )=405.022 E(ELEC)=-17116.270 | | E(HARM)=0.000 E(CDIH)=20.805 E(NCS )=0.000 E(NOE )=30.703 | | E(COUP)=0.000 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)=-3215.027 E(kin)=6714.770 temperature=451.530 | | Etotal =-9929.797 grad(E)=33.942 E(BOND)=2279.685 E(ANGL)=1851.017 | | E(DIHE)=2292.437 E(IMPR)=306.687 E(VDW )=389.541 E(ELEC)=-17084.900 | | E(HARM)=0.000 E(CDIH)=12.962 E(NCS )=0.000 E(NOE )=22.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=78.940 E(kin)=52.717 temperature=3.545 | | Etotal =78.396 grad(E)=0.156 E(BOND)=32.238 E(ANGL)=31.871 | | E(DIHE)=9.552 E(IMPR)=13.240 E(VDW )=21.774 E(ELEC)=64.249 | | E(HARM)=0.000 E(CDIH)=4.114 E(NCS )=0.000 E(NOE )=5.403 | | E(COUP)=0.000 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)=-3050.473 E(kin)=6717.406 temperature=451.707 | | Etotal =-9767.879 grad(E)=34.111 E(BOND)=2286.969 E(ANGL)=1889.508 | | E(DIHE)=2292.640 E(IMPR)=310.594 E(VDW )=360.811 E(ELEC)=-16952.046 | | E(HARM)=0.000 E(CDIH)=14.602 E(NCS )=0.000 E(NOE )=29.043 | | 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 150 steps ----------------------- | E(kin)+E(total)=146.487 E(kin)=54.329 temperature=3.653 | | Etotal =137.153 grad(E)=0.278 E(BOND)=36.001 E(ANGL)=54.847 | | E(DIHE)=11.520 E(IMPR)=16.374 E(VDW )=36.652 E(ELEC)=108.853 | | E(HARM)=0.000 E(CDIH)=4.489 E(NCS )=0.000 E(NOE )=6.882 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645375 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645548 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645960 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3129.756 E(kin)=6680.209 temperature=449.206 | | Etotal =-9809.965 grad(E)=34.159 E(BOND)=2354.976 E(ANGL)=1882.951 | | E(DIHE)=2299.427 E(IMPR)=313.772 E(VDW )=362.535 E(ELEC)=-17063.357 | | E(HARM)=0.000 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=25.106 | | 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)=-3189.198 E(kin)=6675.518 temperature=448.891 | | Etotal =-9864.716 grad(E)=34.017 E(BOND)=2276.866 E(ANGL)=1850.617 | | E(DIHE)=2289.035 E(IMPR)=305.730 E(VDW )=389.885 E(ELEC)=-17020.565 | | E(HARM)=0.000 E(CDIH)=14.421 E(NCS )=0.000 E(NOE )=29.294 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=60.670 E(kin)=33.844 temperature=2.276 | | Etotal =65.793 grad(E)=0.229 E(BOND)=31.334 E(ANGL)=32.728 | | E(DIHE)=7.521 E(IMPR)=14.039 E(VDW )=19.781 E(ELEC)=38.117 | | E(HARM)=0.000 E(CDIH)=3.975 E(NCS )=0.000 E(NOE )=4.776 | | E(COUP)=0.000 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)=-3085.154 E(kin)=6706.934 temperature=451.003 | | Etotal =-9792.088 grad(E)=34.088 E(BOND)=2284.443 E(ANGL)=1879.785 | | E(DIHE)=2291.739 E(IMPR)=309.378 E(VDW )=368.079 E(ELEC)=-16969.175 | | E(HARM)=0.000 E(CDIH)=14.557 E(NCS )=0.000 E(NOE )=29.105 | | 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 200 steps ----------------------- | E(kin)+E(total)=143.605 E(kin)=53.189 temperature=3.577 | | Etotal =130.187 grad(E)=0.270 E(BOND)=35.166 E(ANGL)=52.986 | | E(DIHE)=10.776 E(IMPR)=15.962 E(VDW )=35.550 E(ELEC)=100.649 | | E(HARM)=0.000 E(CDIH)=4.367 E(NCS )=0.000 E(NOE )=6.422 | | E(COUP)=0.000 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] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : -0.04042 0.04201 0.02143 ang. mom. [amu A/ps] : 182317.43768 104188.32295 -15526.91200 kin. ener. [Kcal/mol] : 1.14997 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-3407.161 E(kin)=6264.622 temperature=421.260 | | Etotal =-9671.783 grad(E)=33.826 E(BOND)=2313.855 E(ANGL)=1936.744 | | E(DIHE)=2299.427 E(IMPR)=439.281 E(VDW )=362.535 E(ELEC)=-17063.357 | | E(HARM)=0.000 E(CDIH)=14.625 E(NCS )=0.000 E(NOE )=25.106 | | 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 646399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646223 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3797.490 E(kin)=6387.283 temperature=429.509 | | Etotal =-10184.774 grad(E)=33.058 E(BOND)=2162.206 E(ANGL)=1824.483 | | E(DIHE)=2266.933 E(IMPR)=315.512 E(VDW )=392.654 E(ELEC)=-17188.883 | | E(HARM)=0.000 E(CDIH)=18.319 E(NCS )=0.000 E(NOE )=24.002 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3644.344 E(kin)=6370.720 temperature=428.395 | | Etotal =-10015.064 grad(E)=33.292 E(BOND)=2173.382 E(ANGL)=1838.578 | | E(DIHE)=2280.066 E(IMPR)=354.150 E(VDW )=334.943 E(ELEC)=-17043.041 | | E(HARM)=0.000 E(CDIH)=13.420 E(NCS )=0.000 E(NOE )=33.438 | | 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)=121.298 E(kin)=44.296 temperature=2.979 | | Etotal =108.535 grad(E)=0.243 E(BOND)=39.818 E(ANGL)=51.078 | | E(DIHE)=16.869 E(IMPR)=28.674 E(VDW )=42.097 E(ELEC)=61.883 | | E(HARM)=0.000 E(CDIH)=4.150 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 | ------------------------------------------------------------------------------- NBONDS: found 646083 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646167 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646152 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646410 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3819.784 E(kin)=6291.036 temperature=423.036 | | Etotal =-10110.821 grad(E)=32.995 E(BOND)=2248.456 E(ANGL)=1767.854 | | E(DIHE)=2292.862 E(IMPR)=327.509 E(VDW )=459.409 E(ELEC)=-17245.662 | | E(HARM)=0.000 E(CDIH)=12.080 E(NCS )=0.000 E(NOE )=26.671 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3833.085 E(kin)=6320.491 temperature=425.017 | | Etotal =-10153.576 grad(E)=33.047 E(BOND)=2157.868 E(ANGL)=1809.986 | | E(DIHE)=2282.977 E(IMPR)=327.981 E(VDW )=398.714 E(ELEC)=-17173.431 | | E(HARM)=0.000 E(CDIH)=16.199 E(NCS )=0.000 E(NOE )=26.130 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.016 E(kin)=44.568 temperature=2.997 | | Etotal =49.021 grad(E)=0.165 E(BOND)=43.009 E(ANGL)=33.479 | | E(DIHE)=11.300 E(IMPR)=10.819 E(VDW )=32.494 E(ELEC)=40.200 | | E(HARM)=0.000 E(CDIH)=4.360 E(NCS )=0.000 E(NOE )=3.563 | | E(COUP)=0.000 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)=-3738.714 E(kin)=6345.605 temperature=426.706 | | Etotal =-10084.320 grad(E)=33.169 E(BOND)=2165.625 E(ANGL)=1824.282 | | E(DIHE)=2281.522 E(IMPR)=341.066 E(VDW )=366.829 E(ELEC)=-17108.236 | | E(HARM)=0.000 E(CDIH)=14.809 E(NCS )=0.000 E(NOE )=29.784 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=129.164 E(kin)=51.039 temperature=3.432 | | Etotal =109.031 grad(E)=0.241 E(BOND)=42.164 E(ANGL)=45.489 | | E(DIHE)=14.431 E(IMPR)=25.315 E(VDW )=49.302 E(ELEC)=83.506 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=5.867 | | E(COUP)=0.000 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 646178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646218 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646561 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646526 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3887.130 E(kin)=6339.664 temperature=426.306 | | Etotal =-10226.795 grad(E)=32.936 E(BOND)=2178.133 E(ANGL)=1760.725 | | E(DIHE)=2286.689 E(IMPR)=330.531 E(VDW )=425.904 E(ELEC)=-17249.139 | | E(HARM)=0.000 E(CDIH)=15.759 E(NCS )=0.000 E(NOE )=24.603 | | E(COUP)=0.000 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)=-3853.719 E(kin)=6329.485 temperature=425.622 | | Etotal =-10183.204 grad(E)=33.029 E(BOND)=2152.541 E(ANGL)=1799.769 | | E(DIHE)=2285.106 E(IMPR)=316.820 E(VDW )=470.903 E(ELEC)=-17251.908 | | E(HARM)=0.000 E(CDIH)=17.236 E(NCS )=0.000 E(NOE )=26.329 | | E(COUP)=0.000 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)=29.648 E(kin)=48.519 temperature=3.263 | | Etotal =52.203 grad(E)=0.179 E(BOND)=48.471 E(ANGL)=34.809 | | E(DIHE)=9.597 E(IMPR)=14.196 E(VDW )=20.499 E(ELEC)=43.039 | | E(HARM)=0.000 E(CDIH)=4.181 E(NCS )=0.000 E(NOE )=3.369 | | E(COUP)=0.000 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)=-3777.049 E(kin)=6340.232 temperature=426.345 | | Etotal =-10117.281 grad(E)=33.122 E(BOND)=2161.264 E(ANGL)=1816.111 | | E(DIHE)=2282.717 E(IMPR)=332.984 E(VDW )=401.520 E(ELEC)=-17156.127 | | E(HARM)=0.000 E(CDIH)=15.618 E(NCS )=0.000 E(NOE )=28.633 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=119.810 E(kin)=50.785 temperature=3.415 | | Etotal =104.912 grad(E)=0.232 E(BOND)=44.792 E(ANGL)=43.783 | | E(DIHE)=13.130 E(IMPR)=25.001 E(VDW )=64.556 E(ELEC)=99.264 | | E(HARM)=0.000 E(CDIH)=4.528 E(NCS )=0.000 E(NOE )=5.421 | | 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 646495 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646361 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646499 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3885.498 E(kin)=6339.667 temperature=426.307 | | Etotal =-10225.165 grad(E)=33.089 E(BOND)=2132.545 E(ANGL)=1761.208 | | E(DIHE)=2292.159 E(IMPR)=324.461 E(VDW )=466.855 E(ELEC)=-17237.523 | | E(HARM)=0.000 E(CDIH)=10.493 E(NCS )=0.000 E(NOE )=24.637 | | 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)=-3869.738 E(kin)=6321.181 temperature=425.064 | | Etotal =-10190.920 grad(E)=32.951 E(BOND)=2149.910 E(ANGL)=1820.764 | | E(DIHE)=2292.054 E(IMPR)=320.326 E(VDW )=437.834 E(ELEC)=-17252.577 | | E(HARM)=0.000 E(CDIH)=11.990 E(NCS )=0.000 E(NOE )=28.778 | | E(COUP)=0.000 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)=12.871 E(kin)=35.295 temperature=2.373 | | Etotal =35.027 grad(E)=0.131 E(BOND)=45.249 E(ANGL)=37.030 | | E(DIHE)=8.271 E(IMPR)=11.125 E(VDW )=23.981 E(ELEC)=55.361 | | E(HARM)=0.000 E(CDIH)=2.772 E(NCS )=0.000 E(NOE )=3.527 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-3800.222 E(kin)=6335.469 temperature=426.024 | | Etotal =-10135.691 grad(E)=33.080 E(BOND)=2158.425 E(ANGL)=1817.274 | | E(DIHE)=2285.051 E(IMPR)=329.819 E(VDW )=410.599 E(ELEC)=-17180.239 | | E(HARM)=0.000 E(CDIH)=14.711 E(NCS )=0.000 E(NOE )=28.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=111.436 E(kin)=48.102 temperature=3.235 | | Etotal =97.869 grad(E)=0.224 E(BOND)=45.175 E(ANGL)=42.244 | | E(DIHE)=12.757 E(IMPR)=23.017 E(VDW )=59.301 E(ELEC)=99.501 | | E(HARM)=0.000 E(CDIH)=4.446 E(NCS )=0.000 E(NOE )=5.015 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : -0.00113 -0.00014 -0.01099 ang. mom. [amu A/ps] : 138322.46135-165503.17157-121929.28461 kin. ener. [Kcal/mol] : 0.03641 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-4152.924 E(kin)=5924.828 temperature=398.411 | | Etotal =-10077.752 grad(E)=32.887 E(BOND)=2095.507 E(ANGL)=1815.876 | | E(DIHE)=2292.159 E(IMPR)=454.245 E(VDW )=466.855 E(ELEC)=-17237.523 | | E(HARM)=0.000 E(CDIH)=10.493 E(NCS )=0.000 E(NOE )=24.637 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646268 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646177 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645881 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4633.171 E(kin)=5921.105 temperature=398.161 | | Etotal =-10554.275 grad(E)=31.915 E(BOND)=2022.866 E(ANGL)=1716.681 | | E(DIHE)=2269.749 E(IMPR)=368.396 E(VDW )=357.225 E(ELEC)=-17331.502 | | E(HARM)=0.000 E(CDIH)=10.871 E(NCS )=0.000 E(NOE )=31.440 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4426.071 E(kin)=6006.496 temperature=403.903 | | Etotal =-10432.566 grad(E)=31.872 E(BOND)=2058.137 E(ANGL)=1702.856 | | E(DIHE)=2274.555 E(IMPR)=378.405 E(VDW )=394.727 E(ELEC)=-17276.115 | | E(HARM)=0.000 E(CDIH)=11.675 E(NCS )=0.000 E(NOE )=23.194 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=136.072 E(kin)=53.471 temperature=3.596 | | Etotal =128.542 grad(E)=0.361 E(BOND)=45.964 E(ANGL)=41.907 | | E(DIHE)=10.271 E(IMPR)=22.633 E(VDW )=41.311 E(ELEC)=46.291 | | E(HARM)=0.000 E(CDIH)=2.890 E(NCS )=0.000 E(NOE )=3.299 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646040 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645957 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646205 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4695.788 E(kin)=5910.068 temperature=397.419 | | Etotal =-10605.856 grad(E)=31.639 E(BOND)=2101.242 E(ANGL)=1642.920 | | E(DIHE)=2285.678 E(IMPR)=325.880 E(VDW )=459.106 E(ELEC)=-17465.110 | | E(HARM)=0.000 E(CDIH)=13.736 E(NCS )=0.000 E(NOE )=30.693 | | E(COUP)=0.000 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)=-4650.793 E(kin)=5955.852 temperature=400.497 | | Etotal =-10606.645 grad(E)=31.572 E(BOND)=2027.945 E(ANGL)=1653.047 | | E(DIHE)=2286.748 E(IMPR)=343.776 E(VDW )=437.877 E(ELEC)=-17401.387 | | E(HARM)=0.000 E(CDIH)=20.111 E(NCS )=0.000 E(NOE )=25.238 | | 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)=27.536 E(kin)=42.847 temperature=2.881 | | Etotal =51.395 grad(E)=0.319 E(BOND)=36.591 E(ANGL)=35.902 | | E(DIHE)=12.507 E(IMPR)=13.668 E(VDW )=40.975 E(ELEC)=55.696 | | E(HARM)=0.000 E(CDIH)=5.263 E(NCS )=0.000 E(NOE )=5.981 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-4538.432 E(kin)=5981.174 temperature=402.200 | | Etotal =-10519.606 grad(E)=31.722 E(BOND)=2043.041 E(ANGL)=1677.951 | | E(DIHE)=2280.651 E(IMPR)=361.091 E(VDW )=416.302 E(ELEC)=-17338.751 | | E(HARM)=0.000 E(CDIH)=15.893 E(NCS )=0.000 E(NOE )=24.216 | | 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 100 steps ----------------------- | E(kin)+E(total)=149.205 E(kin)=54.669 temperature=3.676 | | Etotal =130.989 grad(E)=0.372 E(BOND)=44.200 E(ANGL)=46.291 | | E(DIHE)=12.966 E(IMPR)=25.482 E(VDW )=46.457 E(ELEC)=80.906 | | E(HARM)=0.000 E(CDIH)=5.985 E(NCS )=0.000 E(NOE )=4.937 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646639 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647088 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647466 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4728.498 E(kin)=5993.488 temperature=403.028 | | Etotal =-10721.987 grad(E)=31.178 E(BOND)=2011.304 E(ANGL)=1649.177 | | E(DIHE)=2280.867 E(IMPR)=340.577 E(VDW )=474.365 E(ELEC)=-17521.108 | | E(HARM)=0.000 E(CDIH)=13.525 E(NCS )=0.000 E(NOE )=29.306 | | E(COUP)=0.000 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)=-4708.535 E(kin)=5953.830 temperature=400.361 | | Etotal =-10662.365 grad(E)=31.448 E(BOND)=2024.548 E(ANGL)=1657.362 | | E(DIHE)=2281.061 E(IMPR)=329.680 E(VDW )=449.564 E(ELEC)=-17449.972 | | E(HARM)=0.000 E(CDIH)=15.558 E(NCS )=0.000 E(NOE )=29.833 | | E(COUP)=0.000 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)=27.206 E(kin)=36.052 temperature=2.424 | | Etotal =43.551 grad(E)=0.216 E(BOND)=34.618 E(ANGL)=32.937 | | E(DIHE)=7.152 E(IMPR)=12.415 E(VDW )=15.575 E(ELEC)=42.694 | | E(HARM)=0.000 E(CDIH)=4.240 E(NCS )=0.000 E(NOE )=2.448 | | E(COUP)=0.000 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)=-4595.133 E(kin)=5972.059 temperature=401.587 | | Etotal =-10567.192 grad(E)=31.630 E(BOND)=2036.877 E(ANGL)=1671.088 | | E(DIHE)=2280.788 E(IMPR)=350.621 E(VDW )=427.389 E(ELEC)=-17375.825 | | E(HARM)=0.000 E(CDIH)=15.782 E(NCS )=0.000 E(NOE )=26.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.690 E(kin)=50.910 temperature=3.423 | | Etotal =128.840 grad(E)=0.353 E(BOND)=42.165 E(ANGL)=43.409 | | E(DIHE)=11.365 E(IMPR)=26.524 E(VDW )=42.018 E(ELEC)=87.865 | | E(HARM)=0.000 E(CDIH)=5.468 E(NCS )=0.000 E(NOE )=5.026 | | E(COUP)=0.000 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 648353 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649331 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4666.179 E(kin)=5964.346 temperature=401.068 | | Etotal =-10630.525 grad(E)=31.021 E(BOND)=1988.965 E(ANGL)=1680.962 | | E(DIHE)=2292.935 E(IMPR)=340.916 E(VDW )=561.647 E(ELEC)=-17539.072 | | E(HARM)=0.000 E(CDIH)=10.803 E(NCS )=0.000 E(NOE )=32.319 | | 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)=-4726.803 E(kin)=5940.213 temperature=399.446 | | Etotal =-10667.016 grad(E)=31.378 E(BOND)=2022.622 E(ANGL)=1654.297 | | E(DIHE)=2281.233 E(IMPR)=332.644 E(VDW )=517.032 E(ELEC)=-17515.625 | | E(HARM)=0.000 E(CDIH)=12.893 E(NCS )=0.000 E(NOE )=27.888 | | E(COUP)=0.000 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)=47.911 E(kin)=43.575 temperature=2.930 | | Etotal =66.688 grad(E)=0.339 E(BOND)=30.365 E(ANGL)=30.691 | | E(DIHE)=5.756 E(IMPR)=7.275 E(VDW )=23.904 E(ELEC)=36.627 | | E(HARM)=0.000 E(CDIH)=3.154 E(NCS )=0.000 E(NOE )=3.027 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4628.050 E(kin)=5964.098 temperature=401.052 | | Etotal =-10592.148 grad(E)=31.567 E(BOND)=2033.313 E(ANGL)=1666.890 | | E(DIHE)=2280.899 E(IMPR)=346.126 E(VDW )=449.800 E(ELEC)=-17410.775 | | E(HARM)=0.000 E(CDIH)=15.060 E(NCS )=0.000 E(NOE )=26.538 | | E(COUP)=0.000 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)=141.291 E(kin)=51.076 temperature=3.435 | | Etotal =124.218 grad(E)=0.366 E(BOND)=40.026 E(ANGL)=41.251 | | E(DIHE)=10.256 E(IMPR)=24.524 E(VDW )=54.532 E(ELEC)=98.945 | | E(HARM)=0.000 E(CDIH)=5.145 E(NCS )=0.000 E(NOE )=4.673 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : 0.04062 -0.00693 -0.00285 ang. mom. [amu A/ps] :-262028.94109-107070.14451 82521.80126 kin. ener. [Kcal/mol] : 0.50859 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-4805.318 E(kin)=5672.840 temperature=381.466 | | Etotal =-10478.158 grad(E)=30.864 E(BOND)=1955.027 E(ANGL)=1730.900 | | E(DIHE)=2292.935 E(IMPR)=477.283 E(VDW )=561.647 E(ELEC)=-17539.072 | | E(HARM)=0.000 E(CDIH)=10.803 E(NCS )=0.000 E(NOE )=32.319 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649351 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649285 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5399.516 E(kin)=5583.751 temperature=375.476 | | Etotal =-10983.266 grad(E)=30.023 E(BOND)=1895.416 E(ANGL)=1592.698 | | E(DIHE)=2289.307 E(IMPR)=322.186 E(VDW )=426.133 E(ELEC)=-17550.048 | | E(HARM)=0.000 E(CDIH)=9.133 E(NCS )=0.000 E(NOE )=31.910 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5197.543 E(kin)=5647.646 temperature=379.772 | | Etotal =-10845.189 grad(E)=30.228 E(BOND)=1936.872 E(ANGL)=1601.714 | | E(DIHE)=2288.069 E(IMPR)=362.994 E(VDW )=478.255 E(ELEC)=-17551.665 | | E(HARM)=0.000 E(CDIH)=12.827 E(NCS )=0.000 E(NOE )=25.744 | | E(COUP)=0.000 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)=168.427 E(kin)=57.995 temperature=3.900 | | Etotal =130.437 grad(E)=0.296 E(BOND)=45.365 E(ANGL)=33.977 | | E(DIHE)=2.920 E(IMPR)=39.324 E(VDW )=35.448 E(ELEC)=29.664 | | E(HARM)=0.000 E(CDIH)=2.769 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 648804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648532 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648346 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648192 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5451.156 E(kin)=5581.380 temperature=375.316 | | Etotal =-11032.536 grad(E)=29.987 E(BOND)=1895.696 E(ANGL)=1514.659 | | E(DIHE)=2296.839 E(IMPR)=313.925 E(VDW )=399.886 E(ELEC)=-17504.703 | | E(HARM)=0.000 E(CDIH)=19.392 E(NCS )=0.000 E(NOE )=31.770 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5453.956 E(kin)=5583.717 temperature=375.473 | | Etotal =-11037.673 grad(E)=29.877 E(BOND)=1906.317 E(ANGL)=1541.837 | | E(DIHE)=2287.237 E(IMPR)=328.400 E(VDW )=430.757 E(ELEC)=-17573.489 | | E(HARM)=0.000 E(CDIH)=13.786 E(NCS )=0.000 E(NOE )=27.481 | | 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 50 steps ----------------------- | E(kin)+E(total)=32.901 E(kin)=32.701 temperature=2.199 | | Etotal =41.485 grad(E)=0.268 E(BOND)=38.839 E(ANGL)=24.951 | | E(DIHE)=7.136 E(IMPR)=8.673 E(VDW )=22.351 E(ELEC)=50.519 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=3.612 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5325.750 E(kin)=5615.682 temperature=377.623 | | Etotal =-10941.431 grad(E)=30.053 E(BOND)=1921.595 E(ANGL)=1571.776 | | E(DIHE)=2287.653 E(IMPR)=345.697 E(VDW )=454.506 E(ELEC)=-17562.577 | | E(HARM)=0.000 E(CDIH)=13.307 E(NCS )=0.000 E(NOE )=26.612 | | 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 100 steps ----------------------- | E(kin)+E(total)=176.528 E(kin)=56.904 temperature=3.826 | | Etotal =136.491 grad(E)=0.332 E(BOND)=44.907 E(ANGL)=42.247 | | E(DIHE)=5.468 E(IMPR)=33.316 E(VDW )=37.975 E(ELEC)=42.838 | | E(HARM)=0.000 E(CDIH)=2.861 E(NCS )=0.000 E(NOE )=4.842 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648201 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648394 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5533.725 E(kin)=5524.393 temperature=371.484 | | Etotal =-11058.119 grad(E)=30.385 E(BOND)=1940.625 E(ANGL)=1566.276 | | E(DIHE)=2265.826 E(IMPR)=330.951 E(VDW )=547.905 E(ELEC)=-17749.512 | | E(HARM)=0.000 E(CDIH)=11.824 E(NCS )=0.000 E(NOE )=27.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5484.408 E(kin)=5586.624 temperature=375.669 | | Etotal =-11071.032 grad(E)=29.835 E(BOND)=1900.886 E(ANGL)=1540.690 | | E(DIHE)=2282.737 E(IMPR)=320.637 E(VDW )=506.492 E(ELEC)=-17667.339 | | E(HARM)=0.000 E(CDIH)=16.268 E(NCS )=0.000 E(NOE )=28.597 | | 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)=35.324 E(kin)=32.983 temperature=2.218 | | Etotal =50.192 grad(E)=0.287 E(BOND)=29.089 E(ANGL)=25.998 | | E(DIHE)=9.768 E(IMPR)=8.734 E(VDW )=46.662 E(ELEC)=76.880 | | E(HARM)=0.000 E(CDIH)=5.637 E(NCS )=0.000 E(NOE )=2.687 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-5378.636 E(kin)=5605.996 temperature=376.971 | | Etotal =-10984.631 grad(E)=29.980 E(BOND)=1914.692 E(ANGL)=1561.414 | | E(DIHE)=2286.014 E(IMPR)=337.344 E(VDW )=471.834 E(ELEC)=-17597.498 | | E(HARM)=0.000 E(CDIH)=14.294 E(NCS )=0.000 E(NOE )=27.274 | | 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 150 steps ----------------------- | E(kin)+E(total)=163.660 E(kin)=52.048 temperature=3.500 | | Etotal =130.354 grad(E)=0.334 E(BOND)=41.494 E(ANGL)=40.372 | | E(DIHE)=7.557 E(IMPR)=30.083 E(VDW )=47.830 E(ELEC)=75.050 | | E(HARM)=0.000 E(CDIH)=4.242 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 648630 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648715 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649119 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5547.161 E(kin)=5618.252 temperature=377.796 | | Etotal =-11165.413 grad(E)=29.884 E(BOND)=1925.019 E(ANGL)=1519.578 | | E(DIHE)=2293.181 E(IMPR)=322.122 E(VDW )=573.828 E(ELEC)=-17850.252 | | E(HARM)=0.000 E(CDIH)=17.722 E(NCS )=0.000 E(NOE )=33.387 | | E(COUP)=0.000 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)=-5519.868 E(kin)=5579.585 temperature=375.195 | | Etotal =-11099.453 grad(E)=29.772 E(BOND)=1907.560 E(ANGL)=1568.539 | | E(DIHE)=2285.823 E(IMPR)=328.603 E(VDW )=572.155 E(ELEC)=-17799.738 | | E(HARM)=0.000 E(CDIH)=13.064 E(NCS )=0.000 E(NOE )=24.541 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=14.885 E(kin)=31.240 temperature=2.101 | | Etotal =35.339 grad(E)=0.232 E(BOND)=33.186 E(ANGL)=34.173 | | E(DIHE)=8.700 E(IMPR)=8.851 E(VDW )=19.553 E(ELEC)=37.001 | | E(HARM)=0.000 E(CDIH)=3.821 E(NCS )=0.000 E(NOE )=4.303 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5413.944 E(kin)=5599.393 temperature=376.527 | | Etotal =-11013.337 grad(E)=29.928 E(BOND)=1912.909 E(ANGL)=1563.195 | | E(DIHE)=2285.967 E(IMPR)=335.159 E(VDW )=496.914 E(ELEC)=-17648.058 | | E(HARM)=0.000 E(CDIH)=13.986 E(NCS )=0.000 E(NOE )=26.591 | | E(COUP)=0.000 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)=154.544 E(kin)=49.056 temperature=3.299 | | Etotal =124.613 grad(E)=0.324 E(BOND)=39.701 E(ANGL)=39.037 | | E(DIHE)=7.859 E(IMPR)=26.695 E(VDW )=60.814 E(ELEC)=110.614 | | E(HARM)=0.000 E(CDIH)=4.175 E(NCS )=0.000 E(NOE )=4.496 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : -0.03426 0.02340 0.00750 ang. mom. [amu A/ps] : 69012.13786-147099.34007 86087.49360 kin. ener. [Kcal/mol] : 0.52986 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-5827.035 E(kin)=5194.742 temperature=349.317 | | Etotal =-11021.777 grad(E)=29.803 E(BOND)=1893.443 E(ANGL)=1565.941 | | E(DIHE)=2293.181 E(IMPR)=450.971 E(VDW )=573.828 E(ELEC)=-17850.252 | | E(HARM)=0.000 E(CDIH)=17.722 E(NCS )=0.000 E(NOE )=33.387 | | E(COUP)=0.000 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 649292 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649004 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648712 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6257.762 E(kin)=5240.162 temperature=352.371 | | Etotal =-11497.924 grad(E)=28.848 E(BOND)=1826.542 E(ANGL)=1515.389 | | E(DIHE)=2270.944 E(IMPR)=332.387 E(VDW )=578.432 E(ELEC)=-18071.128 | | E(HARM)=0.000 E(CDIH)=22.352 E(NCS )=0.000 E(NOE )=27.157 | | E(COUP)=0.000 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)=-6116.365 E(kin)=5257.880 temperature=353.563 | | Etotal =-11374.244 grad(E)=29.249 E(BOND)=1828.985 E(ANGL)=1519.453 | | E(DIHE)=2277.626 E(IMPR)=354.596 E(VDW )=541.179 E(ELEC)=-17943.952 | | E(HARM)=0.000 E(CDIH)=16.523 E(NCS )=0.000 E(NOE )=31.346 | | E(COUP)=0.000 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)=146.097 E(kin)=44.684 temperature=3.005 | | Etotal =119.069 grad(E)=0.222 E(BOND)=26.504 E(ANGL)=34.593 | | E(DIHE)=5.871 E(IMPR)=32.459 E(VDW )=25.969 E(ELEC)=65.072 | | E(HARM)=0.000 E(CDIH)=3.661 E(NCS )=0.000 E(NOE )=3.499 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 648539 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648350 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648520 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6391.161 E(kin)=5165.440 temperature=347.347 | | Etotal =-11556.602 grad(E)=29.136 E(BOND)=1811.335 E(ANGL)=1454.863 | | E(DIHE)=2276.271 E(IMPR)=338.203 E(VDW )=606.916 E(ELEC)=-18090.743 | | E(HARM)=0.000 E(CDIH)=13.902 E(NCS )=0.000 E(NOE )=32.651 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6346.090 E(kin)=5220.443 temperature=351.045 | | Etotal =-11566.533 grad(E)=28.949 E(BOND)=1810.306 E(ANGL)=1482.248 | | E(DIHE)=2275.901 E(IMPR)=322.490 E(VDW )=600.028 E(ELEC)=-18098.328 | | E(HARM)=0.000 E(CDIH)=14.565 E(NCS )=0.000 E(NOE )=26.256 | | 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 50 steps ----------------------- | E(kin)+E(total)=51.516 E(kin)=36.716 temperature=2.469 | | Etotal =54.578 grad(E)=0.226 E(BOND)=28.629 E(ANGL)=31.282 | | E(DIHE)=7.098 E(IMPR)=14.100 E(VDW )=12.729 E(ELEC)=28.104 | | E(HARM)=0.000 E(CDIH)=3.501 E(NCS )=0.000 E(NOE )=4.085 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6231.227 E(kin)=5239.162 temperature=352.304 | | Etotal =-11470.389 grad(E)=29.099 E(BOND)=1819.645 E(ANGL)=1500.850 | | E(DIHE)=2276.764 E(IMPR)=338.543 E(VDW )=570.604 E(ELEC)=-18021.140 | | E(HARM)=0.000 E(CDIH)=15.544 E(NCS )=0.000 E(NOE )=28.801 | | E(COUP)=0.000 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)=158.721 E(kin)=44.975 temperature=3.024 | | Etotal =133.499 grad(E)=0.269 E(BOND)=29.125 E(ANGL)=37.864 | | E(DIHE)=6.570 E(IMPR)=29.730 E(VDW )=35.833 E(ELEC)=92.033 | | E(HARM)=0.000 E(CDIH)=3.713 E(NCS )=0.000 E(NOE )=4.576 | | E(COUP)=0.000 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 648916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649332 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649484 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6456.156 E(kin)=5246.133 temperature=352.773 | | Etotal =-11702.289 grad(E)=28.780 E(BOND)=1769.678 E(ANGL)=1440.715 | | E(DIHE)=2269.111 E(IMPR)=293.016 E(VDW )=663.109 E(ELEC)=-18189.645 | | E(HARM)=0.000 E(CDIH)=17.586 E(NCS )=0.000 E(NOE )=34.142 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6415.317 E(kin)=5214.856 temperature=350.669 | | Etotal =-11630.173 grad(E)=28.849 E(BOND)=1809.090 E(ANGL)=1465.628 | | E(DIHE)=2275.634 E(IMPR)=313.858 E(VDW )=670.924 E(ELEC)=-18210.025 | | E(HARM)=0.000 E(CDIH)=15.040 E(NCS )=0.000 E(NOE )=29.677 | | E(COUP)=0.000 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)=29.851 E(kin)=24.671 temperature=1.659 | | Etotal =40.738 grad(E)=0.225 E(BOND)=26.667 E(ANGL)=26.699 | | E(DIHE)=10.616 E(IMPR)=9.389 E(VDW )=25.390 E(ELEC)=46.654 | | E(HARM)=0.000 E(CDIH)=4.075 E(NCS )=0.000 E(NOE )=4.113 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-6292.590 E(kin)=5231.060 temperature=351.759 | | Etotal =-11523.650 grad(E)=29.016 E(BOND)=1816.127 E(ANGL)=1489.110 | | E(DIHE)=2276.387 E(IMPR)=330.314 E(VDW )=604.044 E(ELEC)=-18084.102 | | E(HARM)=0.000 E(CDIH)=15.376 E(NCS )=0.000 E(NOE )=29.093 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=156.917 E(kin)=41.020 temperature=2.758 | | Etotal =134.566 grad(E)=0.281 E(BOND)=28.763 E(ANGL)=38.329 | | E(DIHE)=8.163 E(IMPR)=27.460 E(VDW )=57.510 E(ELEC)=119.585 | | E(HARM)=0.000 E(CDIH)=3.845 E(NCS )=0.000 E(NOE )=4.446 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 649864 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649830 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649835 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649897 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6478.280 E(kin)=5223.836 temperature=351.273 | | Etotal =-11702.116 grad(E)=28.878 E(BOND)=1838.955 E(ANGL)=1421.580 | | E(DIHE)=2251.957 E(IMPR)=305.016 E(VDW )=610.621 E(ELEC)=-18181.536 | | E(HARM)=0.000 E(CDIH)=14.023 E(NCS )=0.000 E(NOE )=37.270 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-6437.491 E(kin)=5207.373 temperature=350.166 | | Etotal =-11644.864 grad(E)=28.811 E(BOND)=1799.617 E(ANGL)=1464.235 | | E(DIHE)=2269.187 E(IMPR)=309.796 E(VDW )=625.733 E(ELEC)=-18157.700 | | E(HARM)=0.000 E(CDIH)=15.393 E(NCS )=0.000 E(NOE )=28.875 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.345 E(kin)=38.576 temperature=2.594 | | Etotal =44.011 grad(E)=0.268 E(BOND)=25.635 E(ANGL)=26.097 | | E(DIHE)=6.084 E(IMPR)=12.312 E(VDW )=30.577 E(ELEC)=29.072 | | E(HARM)=0.000 E(CDIH)=2.610 E(NCS )=0.000 E(NOE )=3.864 | | E(COUP)=0.000 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)=-6328.816 E(kin)=5225.138 temperature=351.361 | | Etotal =-11553.954 grad(E)=28.964 E(BOND)=1811.999 E(ANGL)=1482.891 | | E(DIHE)=2274.587 E(IMPR)=325.185 E(VDW )=609.466 E(ELEC)=-18102.501 | | E(HARM)=0.000 E(CDIH)=15.380 E(NCS )=0.000 E(NOE )=29.039 | | E(COUP)=0.000 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)=150.060 E(kin)=41.704 temperature=2.804 | | Etotal =129.693 grad(E)=0.292 E(BOND)=28.912 E(ANGL)=37.257 | | E(DIHE)=8.304 E(IMPR)=26.122 E(VDW )=52.938 E(ELEC)=109.327 | | E(HARM)=0.000 E(CDIH)=3.576 E(NCS )=0.000 E(NOE )=4.309 | | E(COUP)=0.000 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] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : 0.04374 0.03882 0.01757 ang. mom. [amu A/ps] : 31029.66353-113398.76841-147125.97747 kin. ener. [Kcal/mol] : 1.11159 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-6767.917 E(kin)=4799.796 temperature=322.759 | | Etotal =-11567.713 grad(E)=28.895 E(BOND)=1806.440 E(ANGL)=1466.491 | | E(DIHE)=2251.957 E(IMPR)=427.022 E(VDW )=610.621 E(ELEC)=-18181.536 | | E(HARM)=0.000 E(CDIH)=14.023 E(NCS )=0.000 E(NOE )=37.270 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 650206 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650806 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7264.600 E(kin)=4834.501 temperature=325.093 | | Etotal =-12099.100 grad(E)=28.055 E(BOND)=1730.772 E(ANGL)=1356.222 | | E(DIHE)=2274.570 E(IMPR)=305.021 E(VDW )=677.770 E(ELEC)=-18488.205 | | E(HARM)=0.000 E(CDIH)=20.533 E(NCS )=0.000 E(NOE )=24.216 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7070.537 E(kin)=4894.913 temperature=329.155 | | Etotal =-11965.450 grad(E)=28.105 E(BOND)=1744.901 E(ANGL)=1371.233 | | E(DIHE)=2270.368 E(IMPR)=333.058 E(VDW )=641.118 E(ELEC)=-18368.372 | | E(HARM)=0.000 E(CDIH)=14.073 E(NCS )=0.000 E(NOE )=28.171 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=163.687 E(kin)=41.398 temperature=2.784 | | Etotal =143.573 grad(E)=0.354 E(BOND)=35.552 E(ANGL)=34.562 | | E(DIHE)=8.778 E(IMPR)=26.102 E(VDW )=24.533 E(ELEC)=109.614 | | E(HARM)=0.000 E(CDIH)=3.382 E(NCS )=0.000 E(NOE )=2.611 | | E(COUP)=0.000 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 651239 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651988 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652219 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7227.832 E(kin)=4823.660 temperature=324.364 | | Etotal =-12051.492 grad(E)=28.026 E(BOND)=1741.949 E(ANGL)=1339.951 | | E(DIHE)=2314.877 E(IMPR)=313.275 E(VDW )=748.809 E(ELEC)=-18554.699 | | E(HARM)=0.000 E(CDIH)=13.448 E(NCS )=0.000 E(NOE )=30.897 | | 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)=-7253.583 E(kin)=4828.393 temperature=324.682 | | Etotal =-12081.976 grad(E)=27.853 E(BOND)=1725.382 E(ANGL)=1342.609 | | E(DIHE)=2290.267 E(IMPR)=310.057 E(VDW )=722.206 E(ELEC)=-18511.346 | | E(HARM)=0.000 E(CDIH)=13.471 E(NCS )=0.000 E(NOE )=25.378 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.510 E(kin)=32.269 temperature=2.170 | | Etotal =40.737 grad(E)=0.256 E(BOND)=33.239 E(ANGL)=27.536 | | E(DIHE)=15.529 E(IMPR)=9.435 E(VDW )=26.780 E(ELEC)=21.705 | | E(HARM)=0.000 E(CDIH)=3.593 E(NCS )=0.000 E(NOE )=3.871 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-7162.060 E(kin)=4861.653 temperature=326.919 | | Etotal =-12023.713 grad(E)=27.979 E(BOND)=1735.141 E(ANGL)=1356.921 | | E(DIHE)=2280.318 E(IMPR)=321.557 E(VDW )=681.662 E(ELEC)=-18439.859 | | E(HARM)=0.000 E(CDIH)=13.772 E(NCS )=0.000 E(NOE )=26.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=148.743 E(kin)=49.837 temperature=3.351 | | Etotal =120.545 grad(E)=0.333 E(BOND)=35.772 E(ANGL)=34.369 | | E(DIHE)=16.065 E(IMPR)=22.747 E(VDW )=47.993 E(ELEC)=106.553 | | E(HARM)=0.000 E(CDIH)=3.502 E(NCS )=0.000 E(NOE )=3.585 | | E(COUP)=0.000 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 652689 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653325 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653629 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7296.640 E(kin)=4771.888 temperature=320.882 | | Etotal =-12068.527 grad(E)=27.525 E(BOND)=1754.182 E(ANGL)=1356.195 | | E(DIHE)=2279.316 E(IMPR)=302.091 E(VDW )=663.238 E(ELEC)=-18469.928 | | E(HARM)=0.000 E(CDIH)=16.159 E(NCS )=0.000 E(NOE )=30.220 | | E(COUP)=0.000 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)=-7279.481 E(kin)=4838.706 temperature=325.375 | | Etotal =-12118.186 grad(E)=27.853 E(BOND)=1726.906 E(ANGL)=1346.919 | | E(DIHE)=2297.907 E(IMPR)=300.599 E(VDW )=672.905 E(ELEC)=-18500.073 | | E(HARM)=0.000 E(CDIH)=13.427 E(NCS )=0.000 E(NOE )=23.222 | | E(COUP)=0.000 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)=39.729 E(kin)=40.825 temperature=2.745 | | Etotal =52.227 grad(E)=0.310 E(BOND)=40.955 E(ANGL)=29.283 | | E(DIHE)=12.320 E(IMPR)=15.414 E(VDW )=53.305 E(ELEC)=46.566 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=3.930 | | E(COUP)=0.000 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)=-7201.200 E(kin)=4854.004 temperature=326.404 | | Etotal =-12055.204 grad(E)=27.937 E(BOND)=1732.396 E(ANGL)=1353.587 | | E(DIHE)=2286.181 E(IMPR)=314.571 E(VDW )=678.743 E(ELEC)=-18459.930 | | E(HARM)=0.000 E(CDIH)=13.657 E(NCS )=0.000 E(NOE )=25.590 | | 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)=135.424 E(kin)=48.254 temperature=3.245 | | Etotal =112.160 grad(E)=0.331 E(BOND)=37.779 E(ANGL)=33.099 | | E(DIHE)=17.071 E(IMPR)=22.842 E(VDW )=49.998 E(ELEC)=95.381 | | E(HARM)=0.000 E(CDIH)=3.113 E(NCS )=0.000 E(NOE )=4.064 | | E(COUP)=0.000 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 654065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654534 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655291 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655617 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7251.635 E(kin)=4860.520 temperature=326.842 | | Etotal =-12112.155 grad(E)=27.926 E(BOND)=1781.649 E(ANGL)=1345.160 | | E(DIHE)=2278.965 E(IMPR)=312.107 E(VDW )=692.251 E(ELEC)=-18569.857 | | E(HARM)=0.000 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=36.478 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7232.907 E(kin)=4830.849 temperature=324.847 | | Etotal =-12063.756 grad(E)=27.965 E(BOND)=1739.439 E(ANGL)=1375.506 | | E(DIHE)=2280.386 E(IMPR)=296.538 E(VDW )=674.001 E(ELEC)=-18472.685 | | E(HARM)=0.000 E(CDIH)=13.155 E(NCS )=0.000 E(NOE )=29.904 | | 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)=16.712 E(kin)=31.420 temperature=2.113 | | Etotal =30.605 grad(E)=0.183 E(BOND)=30.281 E(ANGL)=20.501 | | E(DIHE)=3.732 E(IMPR)=10.098 E(VDW )=23.410 E(ELEC)=50.156 | | E(HARM)=0.000 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=3.360 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-7209.127 E(kin)=4848.215 temperature=326.015 | | Etotal =-12057.342 grad(E)=27.944 E(BOND)=1734.157 E(ANGL)=1359.067 | | E(DIHE)=2284.732 E(IMPR)=310.063 E(VDW )=677.557 E(ELEC)=-18463.119 | | E(HARM)=0.000 E(CDIH)=13.532 E(NCS )=0.000 E(NOE )=26.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=118.377 E(kin)=45.757 temperature=3.077 | | Etotal =98.401 grad(E)=0.301 E(BOND)=36.180 E(ANGL)=31.888 | | E(DIHE)=15.111 E(IMPR)=21.858 E(VDW )=44.900 E(ELEC)=86.502 | | E(HARM)=0.000 E(CDIH)=2.881 E(NCS )=0.000 E(NOE )=4.325 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : -0.00157 0.00356 -0.01760 ang. mom. [amu A/ps] : 193091.36001 -6278.77621 -49442.64737 kin. ener. [Kcal/mol] : 0.09681 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-7483.302 E(kin)=4490.517 temperature=301.962 | | Etotal =-11973.819 grad(E)=28.099 E(BOND)=1751.811 E(ANGL)=1391.242 | | E(DIHE)=2278.965 E(IMPR)=434.199 E(VDW )=692.251 E(ELEC)=-18569.857 | | E(HARM)=0.000 E(CDIH)=11.092 E(NCS )=0.000 E(NOE )=36.478 | | 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 656054 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656376 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656433 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7992.128 E(kin)=4507.208 temperature=303.084 | | Etotal =-12499.336 grad(E)=27.019 E(BOND)=1676.049 E(ANGL)=1247.569 | | E(DIHE)=2273.032 E(IMPR)=304.843 E(VDW )=631.551 E(ELEC)=-18666.109 | | E(HARM)=0.000 E(CDIH)=11.722 E(NCS )=0.000 E(NOE )=22.006 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7802.975 E(kin)=4523.790 temperature=304.199 | | Etotal =-12326.765 grad(E)=27.549 E(BOND)=1670.514 E(ANGL)=1334.189 | | E(DIHE)=2281.725 E(IMPR)=319.995 E(VDW )=659.965 E(ELEC)=-18634.000 | | E(HARM)=0.000 E(CDIH)=13.048 E(NCS )=0.000 E(NOE )=27.798 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=155.989 E(kin)=47.087 temperature=3.166 | | Etotal =132.163 grad(E)=0.360 E(BOND)=39.700 E(ANGL)=43.164 | | E(DIHE)=5.618 E(IMPR)=25.100 E(VDW )=28.723 E(ELEC)=48.832 | | E(HARM)=0.000 E(CDIH)=3.007 E(NCS )=0.000 E(NOE )=4.442 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656910 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657158 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657609 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8054.096 E(kin)=4463.434 temperature=300.141 | | Etotal =-12517.529 grad(E)=27.026 E(BOND)=1636.449 E(ANGL)=1293.654 | | E(DIHE)=2275.764 E(IMPR)=285.116 E(VDW )=730.926 E(ELEC)=-18788.805 | | E(HARM)=0.000 E(CDIH)=11.401 E(NCS )=0.000 E(NOE )=37.967 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8041.308 E(kin)=4467.969 temperature=300.446 | | Etotal =-12509.277 grad(E)=27.190 E(BOND)=1644.950 E(ANGL)=1285.611 | | E(DIHE)=2282.700 E(IMPR)=296.507 E(VDW )=688.521 E(ELEC)=-18745.252 | | E(HARM)=0.000 E(CDIH)=12.726 E(NCS )=0.000 E(NOE )=24.961 | | 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)=40.790 E(kin)=33.370 temperature=2.244 | | Etotal =48.424 grad(E)=0.209 E(BOND)=40.869 E(ANGL)=23.039 | | E(DIHE)=5.021 E(IMPR)=10.339 E(VDW )=32.827 E(ELEC)=65.263 | | E(HARM)=0.000 E(CDIH)=2.353 E(NCS )=0.000 E(NOE )=4.768 | | E(COUP)=0.000 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)=-7922.141 E(kin)=4495.880 temperature=302.322 | | Etotal =-12418.021 grad(E)=27.369 E(BOND)=1657.732 E(ANGL)=1309.900 | | E(DIHE)=2282.213 E(IMPR)=308.251 E(VDW )=674.243 E(ELEC)=-18689.626 | | E(HARM)=0.000 E(CDIH)=12.887 E(NCS )=0.000 E(NOE )=26.379 | | E(COUP)=0.000 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)=164.921 E(kin)=49.440 temperature=3.325 | | Etotal =135.032 grad(E)=0.345 E(BOND)=42.268 E(ANGL)=42.272 | | E(DIHE)=5.350 E(IMPR)=22.503 E(VDW )=33.988 E(ELEC)=80.101 | | E(HARM)=0.000 E(CDIH)=2.704 E(NCS )=0.000 E(NOE )=4.821 | | E(COUP)=0.000 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 658095 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658736 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659295 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8123.896 E(kin)=4482.882 temperature=301.448 | | Etotal =-12606.777 grad(E)=27.004 E(BOND)=1640.717 E(ANGL)=1301.351 | | E(DIHE)=2267.259 E(IMPR)=276.091 E(VDW )=699.855 E(ELEC)=-18836.585 | | E(HARM)=0.000 E(CDIH)=14.300 E(NCS )=0.000 E(NOE )=30.234 | | E(COUP)=0.000 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)=-8073.279 E(kin)=4471.047 temperature=300.653 | | Etotal =-12544.326 grad(E)=27.089 E(BOND)=1632.587 E(ANGL)=1286.707 | | E(DIHE)=2269.429 E(IMPR)=284.379 E(VDW )=705.631 E(ELEC)=-18764.185 | | E(HARM)=0.000 E(CDIH)=14.015 E(NCS )=0.000 E(NOE )=27.111 | | E(COUP)=0.000 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)=19.253 E(kin)=25.316 temperature=1.702 | | Etotal =34.881 grad(E)=0.141 E(BOND)=39.393 E(ANGL)=22.134 | | E(DIHE)=5.271 E(IMPR)=9.799 E(VDW )=16.114 E(ELEC)=36.038 | | E(HARM)=0.000 E(CDIH)=3.733 E(NCS )=0.000 E(NOE )=3.023 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7972.521 E(kin)=4487.602 temperature=301.766 | | Etotal =-12460.123 grad(E)=27.276 E(BOND)=1649.351 E(ANGL)=1302.169 | | E(DIHE)=2277.952 E(IMPR)=300.294 E(VDW )=684.705 E(ELEC)=-18714.479 | | E(HARM)=0.000 E(CDIH)=13.263 E(NCS )=0.000 E(NOE )=26.623 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=152.749 E(kin)=44.500 temperature=2.992 | | Etotal =126.911 grad(E)=0.321 E(BOND)=42.998 E(ANGL)=38.394 | | E(DIHE)=8.041 E(IMPR)=22.276 E(VDW )=32.796 E(ELEC)=77.108 | | E(HARM)=0.000 E(CDIH)=3.131 E(NCS )=0.000 E(NOE )=4.320 | | E(COUP)=0.000 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 660060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660632 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661040 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8149.285 E(kin)=4487.140 temperature=301.735 | | Etotal =-12636.426 grad(E)=26.768 E(BOND)=1683.193 E(ANGL)=1270.279 | | E(DIHE)=2279.753 E(IMPR)=286.332 E(VDW )=729.150 E(ELEC)=-18921.541 | | E(HARM)=0.000 E(CDIH)=14.337 E(NCS )=0.000 E(NOE )=22.072 | | E(COUP)=0.000 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)=-8140.135 E(kin)=4464.274 temperature=300.197 | | Etotal =-12604.410 grad(E)=27.010 E(BOND)=1637.824 E(ANGL)=1279.891 | | E(DIHE)=2275.878 E(IMPR)=291.761 E(VDW )=704.718 E(ELEC)=-18836.701 | | E(HARM)=0.000 E(CDIH)=14.101 E(NCS )=0.000 E(NOE )=28.118 | | E(COUP)=0.000 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)=15.650 E(kin)=28.048 temperature=1.886 | | Etotal =30.932 grad(E)=0.233 E(BOND)=32.475 E(ANGL)=25.274 | | E(DIHE)=3.734 E(IMPR)=8.299 E(VDW )=35.620 E(ELEC)=54.296 | | E(HARM)=0.000 E(CDIH)=2.647 E(NCS )=0.000 E(NOE )=3.652 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8014.424 E(kin)=4481.770 temperature=301.374 | | Etotal =-12496.194 grad(E)=27.209 E(BOND)=1646.469 E(ANGL)=1296.600 | | E(DIHE)=2277.433 E(IMPR)=298.161 E(VDW )=689.709 E(ELEC)=-18745.035 | | E(HARM)=0.000 E(CDIH)=13.472 E(NCS )=0.000 E(NOE )=26.997 | | E(COUP)=0.000 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)=151.090 E(kin)=42.236 temperature=2.840 | | Etotal =127.368 grad(E)=0.323 E(BOND)=40.929 E(ANGL)=36.856 | | E(DIHE)=7.265 E(IMPR)=20.076 E(VDW )=34.626 E(ELEC)=89.427 | | E(HARM)=0.000 E(CDIH)=3.039 E(NCS )=0.000 E(NOE )=4.213 | | E(COUP)=0.000 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] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : -0.07621 -0.02629 -0.01428 ang. mom. [amu A/ps] :-221385.77067 358080.70082 -41739.46396 kin. ener. [Kcal/mol] : 1.99826 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-8435.777 E(kin)=4100.175 temperature=275.713 | | Etotal =-12535.952 grad(E)=27.019 E(BOND)=1655.639 E(ANGL)=1312.946 | | E(DIHE)=2279.753 E(IMPR)=371.694 E(VDW )=729.150 E(ELEC)=-18921.541 | | E(HARM)=0.000 E(CDIH)=14.337 E(NCS )=0.000 E(NOE )=22.072 | | E(COUP)=0.000 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 661377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661837 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8819.145 E(kin)=4090.179 temperature=275.041 | | Etotal =-12909.324 grad(E)=26.078 E(BOND)=1522.586 E(ANGL)=1239.514 | | E(DIHE)=2285.534 E(IMPR)=284.667 E(VDW )=648.348 E(ELEC)=-18935.946 | | E(HARM)=0.000 E(CDIH)=18.798 E(NCS )=0.000 E(NOE )=27.174 | | E(COUP)=0.000 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)=-8687.381 E(kin)=4135.684 temperature=278.101 | | Etotal =-12823.065 grad(E)=26.161 E(BOND)=1571.417 E(ANGL)=1214.814 | | E(DIHE)=2277.607 E(IMPR)=289.253 E(VDW )=657.954 E(ELEC)=-18881.124 | | E(HARM)=0.000 E(CDIH)=15.462 E(NCS )=0.000 E(NOE )=31.551 | | 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)=120.036 E(kin)=40.779 temperature=2.742 | | Etotal =99.758 grad(E)=0.248 E(BOND)=37.179 E(ANGL)=33.354 | | E(DIHE)=8.198 E(IMPR)=16.812 E(VDW )=40.066 E(ELEC)=33.761 | | E(HARM)=0.000 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=4.076 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662594 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8968.142 E(kin)=4104.838 temperature=276.027 | | Etotal =-13072.981 grad(E)=25.736 E(BOND)=1551.749 E(ANGL)=1190.082 | | E(DIHE)=2275.197 E(IMPR)=256.271 E(VDW )=770.264 E(ELEC)=-19155.306 | | E(HARM)=0.000 E(CDIH)=10.905 E(NCS )=0.000 E(NOE )=27.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8905.985 E(kin)=4108.447 temperature=276.270 | | Etotal =-13014.433 grad(E)=25.841 E(BOND)=1554.861 E(ANGL)=1180.199 | | E(DIHE)=2280.644 E(IMPR)=269.409 E(VDW )=711.583 E(ELEC)=-19052.615 | | E(HARM)=0.000 E(CDIH)=14.483 E(NCS )=0.000 E(NOE )=27.003 | | E(COUP)=0.000 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)=45.856 E(kin)=26.444 temperature=1.778 | | Etotal =47.172 grad(E)=0.189 E(BOND)=31.000 E(ANGL)=20.067 | | E(DIHE)=5.718 E(IMPR)=11.469 E(VDW )=35.534 E(ELEC)=71.500 | | E(HARM)=0.000 E(CDIH)=3.253 E(NCS )=0.000 E(NOE )=3.456 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8796.683 E(kin)=4122.066 temperature=277.186 | | Etotal =-12918.749 grad(E)=26.001 E(BOND)=1563.139 E(ANGL)=1197.507 | | E(DIHE)=2279.126 E(IMPR)=279.331 E(VDW )=684.768 E(ELEC)=-18966.869 | | E(HARM)=0.000 E(CDIH)=14.973 E(NCS )=0.000 E(NOE )=29.277 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=142.136 E(kin)=36.967 temperature=2.486 | | Etotal =123.466 grad(E)=0.272 E(BOND)=35.216 E(ANGL)=32.514 | | E(DIHE)=7.229 E(IMPR)=17.480 E(VDW )=46.400 E(ELEC)=102.364 | | E(HARM)=0.000 E(CDIH)=2.835 E(NCS )=0.000 E(NOE )=4.410 | | 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 663012 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664124 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8999.806 E(kin)=4090.177 temperature=275.041 | | Etotal =-13089.983 grad(E)=25.918 E(BOND)=1558.310 E(ANGL)=1182.961 | | E(DIHE)=2285.739 E(IMPR)=253.133 E(VDW )=800.592 E(ELEC)=-19211.105 | | E(HARM)=0.000 E(CDIH)=13.250 E(NCS )=0.000 E(NOE )=27.138 | | 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)=-9003.515 E(kin)=4093.603 temperature=275.272 | | Etotal =-13097.118 grad(E)=25.705 E(BOND)=1545.884 E(ANGL)=1170.759 | | E(DIHE)=2276.353 E(IMPR)=270.287 E(VDW )=779.949 E(ELEC)=-19181.246 | | E(HARM)=0.000 E(CDIH)=12.472 E(NCS )=0.000 E(NOE )=28.425 | | E(COUP)=0.000 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)=14.506 E(kin)=23.590 temperature=1.586 | | Etotal =23.544 grad(E)=0.172 E(BOND)=27.405 E(ANGL)=15.980 | | E(DIHE)=4.312 E(IMPR)=9.596 E(VDW )=12.490 E(ELEC)=29.156 | | E(HARM)=0.000 E(CDIH)=2.466 E(NCS )=0.000 E(NOE )=2.528 | | E(COUP)=0.000 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)=-8865.627 E(kin)=4112.578 temperature=276.548 | | Etotal =-12978.205 grad(E)=25.902 E(BOND)=1557.387 E(ANGL)=1188.591 | | E(DIHE)=2278.202 E(IMPR)=276.316 E(VDW )=716.495 E(ELEC)=-19038.328 | | E(HARM)=0.000 E(CDIH)=14.139 E(NCS )=0.000 E(NOE )=28.993 | | E(COUP)=0.000 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)=151.806 E(kin)=35.729 temperature=2.403 | | Etotal =131.975 grad(E)=0.281 E(BOND)=33.812 E(ANGL)=30.804 | | E(DIHE)=6.538 E(IMPR)=15.892 E(VDW )=59.165 E(ELEC)=132.218 | | E(HARM)=0.000 E(CDIH)=2.962 E(NCS )=0.000 E(NOE )=3.906 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 664329 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664795 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665811 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9076.769 E(kin)=4064.006 temperature=273.281 | | Etotal =-13140.776 grad(E)=25.908 E(BOND)=1545.613 E(ANGL)=1218.061 | | E(DIHE)=2293.063 E(IMPR)=271.925 E(VDW )=826.035 E(ELEC)=-19338.502 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=29.600 | | E(COUP)=0.000 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)=-9060.208 E(kin)=4098.680 temperature=275.613 | | Etotal =-13158.888 grad(E)=25.601 E(BOND)=1552.474 E(ANGL)=1173.304 | | E(DIHE)=2286.260 E(IMPR)=260.832 E(VDW )=810.315 E(ELEC)=-19280.652 | | E(HARM)=0.000 E(CDIH)=14.393 E(NCS )=0.000 E(NOE )=24.186 | | E(COUP)=0.000 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)=25.090 E(kin)=29.354 temperature=1.974 | | Etotal =31.626 grad(E)=0.214 E(BOND)=24.978 E(ANGL)=20.303 | | E(DIHE)=5.172 E(IMPR)=11.340 E(VDW )=17.144 E(ELEC)=42.138 | | E(HARM)=0.000 E(CDIH)=2.151 E(NCS )=0.000 E(NOE )=3.334 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8914.272 E(kin)=4109.104 temperature=276.314 | | Etotal =-13023.376 grad(E)=25.827 E(BOND)=1556.159 E(ANGL)=1184.769 | | E(DIHE)=2280.216 E(IMPR)=272.445 E(VDW )=739.950 E(ELEC)=-19098.909 | | E(HARM)=0.000 E(CDIH)=14.203 E(NCS )=0.000 E(NOE )=27.791 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=156.654 E(kin)=34.771 temperature=2.338 | | Etotal =139.407 grad(E)=0.296 E(BOND)=31.905 E(ANGL)=29.301 | | E(DIHE)=7.136 E(IMPR)=16.326 E(VDW )=65.949 E(ELEC)=156.733 | | E(HARM)=0.000 E(CDIH)=2.783 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : 0.00411 -0.00996 -0.00202 ang. mom. [amu A/ps] : -80744.53012-168078.36133 -39931.04084 kin. ener. [Kcal/mol] : 0.03585 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-9353.470 E(kin)=3685.890 temperature=247.855 | | Etotal =-13039.361 grad(E)=26.339 E(BOND)=1521.844 E(ANGL)=1261.020 | | E(DIHE)=2293.063 E(IMPR)=354.149 E(VDW )=826.035 E(ELEC)=-19338.502 | | E(HARM)=0.000 E(CDIH)=13.430 E(NCS )=0.000 E(NOE )=29.600 | | E(COUP)=0.000 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 666226 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666635 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9839.076 E(kin)=3712.029 temperature=249.613 | | Etotal =-13551.105 grad(E)=25.435 E(BOND)=1497.796 E(ANGL)=1131.852 | | E(DIHE)=2282.509 E(IMPR)=247.017 E(VDW )=814.246 E(ELEC)=-19567.142 | | E(HARM)=0.000 E(CDIH)=18.249 E(NCS )=0.000 E(NOE )=24.367 | | E(COUP)=0.000 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)=-9657.701 E(kin)=3777.926 temperature=254.044 | | Etotal =-13435.628 grad(E)=25.262 E(BOND)=1493.850 E(ANGL)=1134.723 | | E(DIHE)=2290.741 E(IMPR)=264.703 E(VDW )=773.553 E(ELEC)=-19430.424 | | E(HARM)=0.000 E(CDIH)=13.379 E(NCS )=0.000 E(NOE )=23.846 | | E(COUP)=0.000 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)=157.263 E(kin)=40.516 temperature=2.724 | | Etotal =134.555 grad(E)=0.358 E(BOND)=30.593 E(ANGL)=29.455 | | E(DIHE)=6.301 E(IMPR)=22.223 E(VDW )=31.791 E(ELEC)=70.438 | | E(HARM)=0.000 E(CDIH)=2.870 E(NCS )=0.000 E(NOE )=4.850 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 666791 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667356 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9920.000 E(kin)=3742.680 temperature=251.674 | | Etotal =-13662.680 grad(E)=24.630 E(BOND)=1480.694 E(ANGL)=1077.986 | | E(DIHE)=2278.857 E(IMPR)=251.269 E(VDW )=968.757 E(ELEC)=-19764.478 | | E(HARM)=0.000 E(CDIH)=13.278 E(NCS )=0.000 E(NOE )=30.957 | | E(COUP)=0.000 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)=-9882.963 E(kin)=3727.269 temperature=250.638 | | Etotal =-13610.232 grad(E)=24.876 E(BOND)=1470.668 E(ANGL)=1092.688 | | E(DIHE)=2273.032 E(IMPR)=254.577 E(VDW )=909.545 E(ELEC)=-19655.497 | | E(HARM)=0.000 E(CDIH)=16.580 E(NCS )=0.000 E(NOE )=28.174 | | E(COUP)=0.000 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)=16.371 E(kin)=24.033 temperature=1.616 | | Etotal =28.886 grad(E)=0.260 E(BOND)=24.268 E(ANGL)=21.766 | | E(DIHE)=6.172 E(IMPR)=9.194 E(VDW )=37.697 E(ELEC)=52.143 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=1.719 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9770.332 E(kin)=3752.598 temperature=252.341 | | Etotal =-13522.930 grad(E)=25.069 E(BOND)=1482.259 E(ANGL)=1113.706 | | E(DIHE)=2281.886 E(IMPR)=259.640 E(VDW )=841.549 E(ELEC)=-19542.960 | | E(HARM)=0.000 E(CDIH)=14.980 E(NCS )=0.000 E(NOE )=26.010 | | E(COUP)=0.000 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)=158.700 E(kin)=41.846 temperature=2.814 | | Etotal =130.734 grad(E)=0.367 E(BOND)=29.946 E(ANGL)=33.353 | | E(DIHE)=10.831 E(IMPR)=17.744 E(VDW )=76.416 E(ELEC)=128.471 | | E(HARM)=0.000 E(CDIH)=3.458 E(NCS )=0.000 E(NOE )=4.234 | | E(COUP)=0.000 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 667875 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668204 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668510 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9961.489 E(kin)=3766.575 temperature=253.281 | | Etotal =-13728.063 grad(E)=24.633 E(BOND)=1429.491 E(ANGL)=1095.151 | | E(DIHE)=2254.002 E(IMPR)=247.965 E(VDW )=895.225 E(ELEC)=-19687.703 | | E(HARM)=0.000 E(CDIH)=9.251 E(NCS )=0.000 E(NOE )=28.555 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9946.046 E(kin)=3723.906 temperature=250.412 | | Etotal =-13669.952 grad(E)=24.772 E(BOND)=1474.970 E(ANGL)=1085.732 | | E(DIHE)=2257.244 E(IMPR)=258.591 E(VDW )=983.694 E(ELEC)=-19774.241 | | E(HARM)=0.000 E(CDIH)=14.252 E(NCS )=0.000 E(NOE )=29.806 | | 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)=12.421 E(kin)=21.211 temperature=1.426 | | Etotal =24.115 grad(E)=0.181 E(BOND)=27.424 E(ANGL)=14.127 | | E(DIHE)=10.092 E(IMPR)=8.454 E(VDW )=28.267 E(ELEC)=30.190 | | E(HARM)=0.000 E(CDIH)=3.013 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9828.903 E(kin)=3743.034 temperature=251.698 | | Etotal =-13571.937 grad(E)=24.970 E(BOND)=1479.829 E(ANGL)=1104.381 | | E(DIHE)=2273.672 E(IMPR)=259.290 E(VDW )=888.931 E(ELEC)=-19620.054 | | E(HARM)=0.000 E(CDIH)=14.737 E(NCS )=0.000 E(NOE )=27.276 | | E(COUP)=0.000 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)=153.958 E(kin)=38.734 temperature=2.605 | | Etotal =128.029 grad(E)=0.347 E(BOND)=29.332 E(ANGL)=31.337 | | E(DIHE)=15.719 E(IMPR)=15.296 E(VDW )=93.001 E(ELEC)=152.295 | | E(HARM)=0.000 E(CDIH)=3.334 E(NCS )=0.000 E(NOE )=4.476 | | E(COUP)=0.000 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 668751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669089 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9949.496 E(kin)=3755.647 temperature=252.546 | | Etotal =-13705.143 grad(E)=24.580 E(BOND)=1407.247 E(ANGL)=1085.912 | | E(DIHE)=2274.121 E(IMPR)=244.815 E(VDW )=834.463 E(ELEC)=-19596.599 | | E(HARM)=0.000 E(CDIH)=16.793 E(NCS )=0.000 E(NOE )=28.104 | | E(COUP)=0.000 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)=-9983.446 E(kin)=3715.945 temperature=249.876 | | Etotal =-13699.391 grad(E)=24.698 E(BOND)=1462.357 E(ANGL)=1086.803 | | E(DIHE)=2266.903 E(IMPR)=251.339 E(VDW )=864.513 E(ELEC)=-19674.189 | | E(HARM)=0.000 E(CDIH)=12.669 E(NCS )=0.000 E(NOE )=30.214 | | 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)=22.373 E(kin)=23.037 temperature=1.549 | | Etotal =31.183 grad(E)=0.144 E(BOND)=27.565 E(ANGL)=9.485 | | E(DIHE)=3.084 E(IMPR)=6.566 E(VDW )=13.964 E(ELEC)=38.935 | | E(HARM)=0.000 E(CDIH)=2.517 E(NCS )=0.000 E(NOE )=2.257 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-9867.539 E(kin)=3736.262 temperature=251.242 | | Etotal =-13603.801 grad(E)=24.902 E(BOND)=1475.461 E(ANGL)=1099.986 | | E(DIHE)=2271.980 E(IMPR)=257.303 E(VDW )=882.826 E(ELEC)=-19633.587 | | E(HARM)=0.000 E(CDIH)=14.220 E(NCS )=0.000 E(NOE )=28.010 | | E(COUP)=0.000 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)=149.601 E(kin)=37.356 temperature=2.512 | | Etotal =124.830 grad(E)=0.331 E(BOND)=29.874 E(ANGL)=28.582 | | E(DIHE)=14.010 E(IMPR)=14.075 E(VDW )=81.532 E(ELEC)=135.365 | | E(HARM)=0.000 E(CDIH)=3.274 E(NCS )=0.000 E(NOE )=4.233 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : 0.03199 0.05295 -0.04152 ang. mom. [amu A/ps] : 44162.35968-125632.33047 -55582.73729 kin. ener. [Kcal/mol] : 1.65461 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-10266.996 E(kin)=3348.625 temperature=225.176 | | Etotal =-13615.621 grad(E)=25.237 E(BOND)=1385.576 E(ANGL)=1123.815 | | E(DIHE)=2274.121 E(IMPR)=318.106 E(VDW )=834.463 E(ELEC)=-19596.599 | | E(HARM)=0.000 E(CDIH)=16.793 E(NCS )=0.000 E(NOE )=28.104 | | E(COUP)=0.000 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 668786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669032 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10746.733 E(kin)=3319.028 temperature=223.186 | | Etotal =-14065.761 grad(E)=23.837 E(BOND)=1361.343 E(ANGL)=1010.022 | | E(DIHE)=2266.056 E(IMPR)=225.304 E(VDW )=867.549 E(ELEC)=-19835.629 | | E(HARM)=0.000 E(CDIH)=15.265 E(NCS )=0.000 E(NOE )=24.328 | | E(COUP)=0.000 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)=-10553.243 E(kin)=3403.098 temperature=228.839 | | Etotal =-13956.341 grad(E)=24.213 E(BOND)=1385.789 E(ANGL)=1042.915 | | E(DIHE)=2267.196 E(IMPR)=254.070 E(VDW )=794.864 E(ELEC)=-19739.880 | | E(HARM)=0.000 E(CDIH)=11.804 E(NCS )=0.000 E(NOE )=26.901 | | 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)=148.154 E(kin)=36.007 temperature=2.421 | | Etotal =128.612 grad(E)=0.285 E(BOND)=27.442 E(ANGL)=26.309 | | E(DIHE)=2.756 E(IMPR)=17.761 E(VDW )=23.634 E(ELEC)=82.722 | | E(HARM)=0.000 E(CDIH)=1.593 E(NCS )=0.000 E(NOE )=3.331 | | E(COUP)=0.000 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 669138 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10848.095 E(kin)=3387.712 temperature=227.804 | | Etotal =-14235.807 grad(E)=23.429 E(BOND)=1356.196 E(ANGL)=959.021 | | E(DIHE)=2279.482 E(IMPR)=241.611 E(VDW )=995.491 E(ELEC)=-20110.117 | | E(HARM)=0.000 E(CDIH)=11.652 E(NCS )=0.000 E(NOE )=30.857 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10793.873 E(kin)=3359.843 temperature=225.930 | | Etotal =-14153.716 grad(E)=23.841 E(BOND)=1370.291 E(ANGL)=998.863 | | E(DIHE)=2264.721 E(IMPR)=235.412 E(VDW )=961.233 E(ELEC)=-20023.592 | | E(HARM)=0.000 E(CDIH)=12.961 E(NCS )=0.000 E(NOE )=26.396 | | E(COUP)=0.000 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)=45.707 E(kin)=25.388 temperature=1.707 | | Etotal =51.652 grad(E)=0.260 E(BOND)=26.680 E(ANGL)=25.625 | | E(DIHE)=6.864 E(IMPR)=8.713 E(VDW )=38.956 E(ELEC)=65.825 | | E(HARM)=0.000 E(CDIH)=1.934 E(NCS )=0.000 E(NOE )=2.723 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-10673.558 E(kin)=3381.470 temperature=227.385 | | Etotal =-14055.028 grad(E)=24.027 E(BOND)=1378.040 E(ANGL)=1020.889 | | E(DIHE)=2265.959 E(IMPR)=244.741 E(VDW )=878.049 E(ELEC)=-19881.736 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=26.648 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=162.773 E(kin)=37.924 temperature=2.550 | | Etotal =139.082 grad(E)=0.330 E(BOND)=28.151 E(ANGL)=34.052 | | E(DIHE)=5.375 E(IMPR)=16.814 E(VDW )=89.206 E(ELEC)=160.347 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=3.053 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 670233 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670655 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671131 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10900.662 E(kin)=3379.315 temperature=227.240 | | Etotal =-14279.977 grad(E)=23.433 E(BOND)=1362.795 E(ANGL)=973.404 | | E(DIHE)=2268.646 E(IMPR)=232.901 E(VDW )=970.861 E(ELEC)=-20132.072 | | E(HARM)=0.000 E(CDIH)=18.413 E(NCS )=0.000 E(NOE )=25.074 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10861.644 E(kin)=3352.656 temperature=225.447 | | Etotal =-14214.300 grad(E)=23.704 E(BOND)=1365.657 E(ANGL)=994.793 | | E(DIHE)=2267.750 E(IMPR)=234.659 E(VDW )=992.462 E(ELEC)=-20111.051 | | E(HARM)=0.000 E(CDIH)=15.253 E(NCS )=0.000 E(NOE )=26.177 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.807 E(kin)=26.688 temperature=1.795 | | Etotal =34.106 grad(E)=0.269 E(BOND)=21.366 E(ANGL)=20.663 | | E(DIHE)=5.380 E(IMPR)=8.488 E(VDW )=18.188 E(ELEC)=22.278 | | E(HARM)=0.000 E(CDIH)=2.714 E(NCS )=0.000 E(NOE )=4.659 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-10736.253 E(kin)=3371.865 temperature=226.739 | | Etotal =-14108.119 grad(E)=23.919 E(BOND)=1373.912 E(ANGL)=1012.191 | | E(DIHE)=2266.556 E(IMPR)=241.380 E(VDW )=916.187 E(ELEC)=-19958.175 | | E(HARM)=0.000 E(CDIH)=13.339 E(NCS )=0.000 E(NOE )=26.491 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=160.095 E(kin)=37.159 temperature=2.499 | | Etotal =137.553 grad(E)=0.346 E(BOND)=26.731 E(ANGL)=32.660 | | E(DIHE)=5.442 E(IMPR)=15.332 E(VDW )=91.238 E(ELEC)=170.269 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=3.674 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671879 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673137 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10830.284 E(kin)=3353.827 temperature=225.526 | | Etotal =-14184.112 grad(E)=24.064 E(BOND)=1341.804 E(ANGL)=1022.490 | | E(DIHE)=2273.279 E(IMPR)=240.710 E(VDW )=1002.342 E(ELEC)=-20100.549 | | E(HARM)=0.000 E(CDIH)=14.148 E(NCS )=0.000 E(NOE )=21.664 | | E(COUP)=0.000 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)=-10881.621 E(kin)=3337.938 temperature=224.457 | | Etotal =-14219.559 grad(E)=23.623 E(BOND)=1362.153 E(ANGL)=993.982 | | E(DIHE)=2270.505 E(IMPR)=235.696 E(VDW )=1001.896 E(ELEC)=-20126.598 | | E(HARM)=0.000 E(CDIH)=16.518 E(NCS )=0.000 E(NOE )=26.289 | | E(COUP)=0.000 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)=35.690 E(kin)=30.903 temperature=2.078 | | Etotal =48.221 grad(E)=0.355 E(BOND)=21.195 E(ANGL)=25.296 | | E(DIHE)=4.095 E(IMPR)=9.483 E(VDW )=19.597 E(ELEC)=27.448 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=3.587 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-10772.595 E(kin)=3363.384 temperature=226.168 | | Etotal =-14135.979 grad(E)=23.845 E(BOND)=1370.972 E(ANGL)=1007.639 | | E(DIHE)=2267.543 E(IMPR)=239.959 E(VDW )=937.614 E(ELEC)=-20000.280 | | E(HARM)=0.000 E(CDIH)=14.134 E(NCS )=0.000 E(NOE )=26.441 | | 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 200 steps ----------------------- | E(kin)+E(total)=153.309 E(kin)=38.603 temperature=2.596 | | Etotal =130.768 grad(E)=0.371 E(BOND)=25.965 E(ANGL)=31.971 | | E(DIHE)=5.416 E(IMPR)=14.313 E(VDW )=87.845 E(ELEC)=165.078 | | E(HARM)=0.000 E(CDIH)=3.022 E(NCS )=0.000 E(NOE )=3.653 | | E(COUP)=0.000 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] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : -0.00755 0.02177 -0.00951 ang. mom. [amu A/ps] : -96504.23524 -34715.80471 -52886.75141 kin. ener. [Kcal/mol] : 0.18517 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-11090.786 E(kin)=3058.206 temperature=205.647 | | Etotal =-14148.992 grad(E)=24.239 E(BOND)=1322.372 E(ANGL)=1059.583 | | E(DIHE)=2273.279 E(IMPR)=258.169 E(VDW )=1002.342 E(ELEC)=-20100.549 | | E(HARM)=0.000 E(CDIH)=14.148 E(NCS )=0.000 E(NOE )=21.664 | | E(COUP)=0.000 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 673175 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673243 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11628.149 E(kin)=2943.987 temperature=197.966 | | Etotal =-14572.136 grad(E)=23.247 E(BOND)=1296.039 E(ANGL)=908.811 | | E(DIHE)=2261.329 E(IMPR)=236.349 E(VDW )=925.359 E(ELEC)=-20238.355 | | E(HARM)=0.000 E(CDIH)=12.381 E(NCS )=0.000 E(NOE )=25.951 | | E(COUP)=0.000 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)=-11423.930 E(kin)=3037.982 temperature=204.287 | | Etotal =-14461.912 grad(E)=23.227 E(BOND)=1306.656 E(ANGL)=936.842 | | E(DIHE)=2265.921 E(IMPR)=233.320 E(VDW )=958.769 E(ELEC)=-20203.147 | | E(HARM)=0.000 E(CDIH)=14.445 E(NCS )=0.000 E(NOE )=25.281 | | E(COUP)=0.000 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)=157.127 E(kin)=41.021 temperature=2.758 | | Etotal =133.418 grad(E)=0.365 E(BOND)=26.805 E(ANGL)=31.207 | | E(DIHE)=6.414 E(IMPR)=12.103 E(VDW )=16.534 E(ELEC)=64.247 | | E(HARM)=0.000 E(CDIH)=2.201 E(NCS )=0.000 E(NOE )=2.404 | | 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 673335 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673646 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11665.469 E(kin)=2983.311 temperature=200.611 | | Etotal =-14648.780 grad(E)=22.785 E(BOND)=1287.593 E(ANGL)=901.791 | | E(DIHE)=2270.822 E(IMPR)=226.112 E(VDW )=1028.642 E(ELEC)=-20404.926 | | E(HARM)=0.000 E(CDIH)=12.874 E(NCS )=0.000 E(NOE )=28.313 | | E(COUP)=0.000 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)=-11647.759 E(kin)=2978.984 temperature=200.320 | | Etotal =-14626.743 grad(E)=22.829 E(BOND)=1282.980 E(ANGL)=916.982 | | E(DIHE)=2265.803 E(IMPR)=214.945 E(VDW )=982.602 E(ELEC)=-20330.021 | | E(HARM)=0.000 E(CDIH)=13.823 E(NCS )=0.000 E(NOE )=26.144 | | E(COUP)=0.000 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)=14.461 E(kin)=22.184 temperature=1.492 | | Etotal =25.171 grad(E)=0.182 E(BOND)=17.459 E(ANGL)=15.779 | | E(DIHE)=5.242 E(IMPR)=8.497 E(VDW )=43.834 E(ELEC)=65.462 | | E(HARM)=0.000 E(CDIH)=1.869 E(NCS )=0.000 E(NOE )=2.447 | | E(COUP)=0.000 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)=-11535.845 E(kin)=3008.483 temperature=202.303 | | Etotal =-14544.328 grad(E)=23.028 E(BOND)=1294.818 E(ANGL)=926.912 | | E(DIHE)=2265.862 E(IMPR)=224.132 E(VDW )=970.685 E(ELEC)=-20266.584 | | E(HARM)=0.000 E(CDIH)=14.134 E(NCS )=0.000 E(NOE )=25.713 | | E(COUP)=0.000 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)=158.031 E(kin)=44.245 temperature=2.975 | | Etotal =126.528 grad(E)=0.350 E(BOND)=25.531 E(ANGL)=26.647 | | E(DIHE)=5.858 E(IMPR)=13.919 E(VDW )=35.205 E(ELEC)=90.723 | | E(HARM)=0.000 E(CDIH)=2.065 E(NCS )=0.000 E(NOE )=2.464 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 674585 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675062 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11716.179 E(kin)=2971.067 temperature=199.787 | | Etotal =-14687.246 grad(E)=22.554 E(BOND)=1278.157 E(ANGL)=917.008 | | E(DIHE)=2259.868 E(IMPR)=203.116 E(VDW )=994.939 E(ELEC)=-20383.419 | | E(HARM)=0.000 E(CDIH)=15.837 E(NCS )=0.000 E(NOE )=27.248 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11697.875 E(kin)=2979.826 temperature=200.376 | | Etotal =-14677.701 grad(E)=22.727 E(BOND)=1287.017 E(ANGL)=902.742 | | E(DIHE)=2265.131 E(IMPR)=216.659 E(VDW )=1022.058 E(ELEC)=-20409.895 | | E(HARM)=0.000 E(CDIH)=12.711 E(NCS )=0.000 E(NOE )=25.876 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.728 E(kin)=17.058 temperature=1.147 | | Etotal =18.423 grad(E)=0.160 E(BOND)=16.389 E(ANGL)=12.089 | | E(DIHE)=4.330 E(IMPR)=8.058 E(VDW )=10.634 E(ELEC)=14.174 | | E(HARM)=0.000 E(CDIH)=1.920 E(NCS )=0.000 E(NOE )=1.706 | | E(COUP)=0.000 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)=-11589.855 E(kin)=2998.931 temperature=201.661 | | Etotal =-14588.786 grad(E)=22.928 E(BOND)=1292.218 E(ANGL)=918.855 | | E(DIHE)=2265.619 E(IMPR)=221.641 E(VDW )=987.810 E(ELEC)=-20314.354 | | E(HARM)=0.000 E(CDIH)=13.659 E(NCS )=0.000 E(NOE )=25.767 | | E(COUP)=0.000 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)=150.154 E(kin)=39.807 temperature=2.677 | | Etotal =121.404 grad(E)=0.333 E(BOND)=23.186 E(ANGL)=25.532 | | E(DIHE)=5.408 E(IMPR)=12.776 E(VDW )=38.085 E(ELEC)=100.589 | | E(HARM)=0.000 E(CDIH)=2.127 E(NCS )=0.000 E(NOE )=2.241 | | 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 675460 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675903 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676746 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11746.856 E(kin)=2984.390 temperature=200.683 | | Etotal =-14731.246 grad(E)=22.597 E(BOND)=1251.428 E(ANGL)=913.202 | | E(DIHE)=2267.397 E(IMPR)=224.471 E(VDW )=1071.905 E(ELEC)=-20493.124 | | E(HARM)=0.000 E(CDIH)=13.712 E(NCS )=0.000 E(NOE )=19.762 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11747.116 E(kin)=2978.832 temperature=200.310 | | Etotal =-14725.948 grad(E)=22.608 E(BOND)=1277.891 E(ANGL)=909.653 | | E(DIHE)=2266.842 E(IMPR)=217.337 E(VDW )=1022.774 E(ELEC)=-20457.963 | | E(HARM)=0.000 E(CDIH)=14.750 E(NCS )=0.000 E(NOE )=22.769 | | E(COUP)=0.000 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)=23.915 E(kin)=20.418 temperature=1.373 | | Etotal =27.208 grad(E)=0.134 E(BOND)=17.080 E(ANGL)=13.832 | | E(DIHE)=4.902 E(IMPR)=9.195 E(VDW )=28.850 E(ELEC)=42.082 | | E(HARM)=0.000 E(CDIH)=2.527 E(NCS )=0.000 E(NOE )=1.873 | | E(COUP)=0.000 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)=-11629.170 E(kin)=2993.906 temperature=201.323 | | Etotal =-14623.076 grad(E)=22.848 E(BOND)=1288.636 E(ANGL)=916.555 | | E(DIHE)=2265.924 E(IMPR)=220.565 E(VDW )=996.551 E(ELEC)=-20350.256 | | E(HARM)=0.000 E(CDIH)=13.932 E(NCS )=0.000 E(NOE )=25.018 | | E(COUP)=0.000 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)=147.274 E(kin)=36.992 temperature=2.487 | | Etotal =121.519 grad(E)=0.326 E(BOND)=22.685 E(ANGL)=23.508 | | E(DIHE)=5.312 E(IMPR)=12.125 E(VDW )=39.053 E(ELEC)=109.079 | | E(HARM)=0.000 E(CDIH)=2.283 E(NCS )=0.000 E(NOE )=2.516 | | E(COUP)=0.000 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] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : -0.01367 0.01897 0.02657 ang. mom. [amu A/ps] : 78998.04468 78642.68775 61716.63753 kin. ener. [Kcal/mol] : 0.37350 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-12112.888 E(kin)=2595.348 temperature=174.522 | | Etotal =-14708.236 grad(E)=22.659 E(BOND)=1233.438 E(ANGL)=947.146 | | E(DIHE)=2267.397 E(IMPR)=231.527 E(VDW )=1071.905 E(ELEC)=-20493.124 | | E(HARM)=0.000 E(CDIH)=13.712 E(NCS )=0.000 E(NOE )=19.762 | | 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 677067 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12514.361 E(kin)=2616.193 temperature=175.924 | | Etotal =-15130.554 grad(E)=21.293 E(BOND)=1180.629 E(ANGL)=844.540 | | E(DIHE)=2255.533 E(IMPR)=194.132 E(VDW )=1077.863 E(ELEC)=-20727.260 | | E(HARM)=0.000 E(CDIH)=16.827 E(NCS )=0.000 E(NOE )=27.182 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12352.728 E(kin)=2651.745 temperature=178.315 | | Etotal =-15004.473 grad(E)=21.641 E(BOND)=1202.798 E(ANGL)=861.518 | | E(DIHE)=2266.606 E(IMPR)=210.340 E(VDW )=1069.514 E(ELEC)=-20652.357 | | E(HARM)=0.000 E(CDIH)=14.055 E(NCS )=0.000 E(NOE )=23.053 | | 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)=130.892 E(kin)=29.061 temperature=1.954 | | Etotal =116.946 grad(E)=0.346 E(BOND)=23.471 E(ANGL)=28.287 | | E(DIHE)=5.610 E(IMPR)=9.858 E(VDW )=12.474 E(ELEC)=77.956 | | E(HARM)=0.000 E(CDIH)=2.245 E(NCS )=0.000 E(NOE )=3.403 | | E(COUP)=0.000 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 677531 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677980 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12611.821 E(kin)=2618.133 temperature=176.055 | | Etotal =-15229.954 grad(E)=20.879 E(BOND)=1146.725 E(ANGL)=829.962 | | E(DIHE)=2260.538 E(IMPR)=204.517 E(VDW )=1153.202 E(ELEC)=-20867.136 | | E(HARM)=0.000 E(CDIH)=11.730 E(NCS )=0.000 E(NOE )=30.509 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12548.920 E(kin)=2613.946 temperature=175.773 | | Etotal =-15162.866 grad(E)=21.205 E(BOND)=1184.887 E(ANGL)=833.468 | | E(DIHE)=2260.295 E(IMPR)=202.948 E(VDW )=1149.630 E(ELEC)=-20832.840 | | E(HARM)=0.000 E(CDIH)=13.060 E(NCS )=0.000 E(NOE )=25.684 | | E(COUP)=0.000 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)=26.671 E(kin)=25.165 temperature=1.692 | | Etotal =40.517 grad(E)=0.275 E(BOND)=22.141 E(ANGL)=18.388 | | E(DIHE)=5.633 E(IMPR)=5.633 E(VDW )=37.065 E(ELEC)=63.140 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=2.989 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12450.824 E(kin)=2632.846 temperature=177.044 | | Etotal =-15083.670 grad(E)=21.423 E(BOND)=1193.843 E(ANGL)=847.493 | | E(DIHE)=2263.451 E(IMPR)=206.644 E(VDW )=1109.572 E(ELEC)=-20742.598 | | E(HARM)=0.000 E(CDIH)=13.558 E(NCS )=0.000 E(NOE )=24.368 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=136.179 E(kin)=33.107 temperature=2.226 | | Etotal =118.030 grad(E)=0.381 E(BOND)=24.510 E(ANGL)=27.674 | | E(DIHE)=6.447 E(IMPR)=8.838 E(VDW )=48.676 E(ELEC)=114.784 | | E(HARM)=0.000 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=3.462 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12599.732 E(kin)=2631.588 temperature=176.959 | | Etotal =-15231.321 grad(E)=20.799 E(BOND)=1150.811 E(ANGL)=827.998 | | E(DIHE)=2262.406 E(IMPR)=190.896 E(VDW )=1136.733 E(ELEC)=-20839.622 | | E(HARM)=0.000 E(CDIH)=17.372 E(NCS )=0.000 E(NOE )=22.086 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12571.889 E(kin)=2601.106 temperature=174.910 | | Etotal =-15172.995 grad(E)=21.147 E(BOND)=1181.689 E(ANGL)=836.488 | | E(DIHE)=2262.001 E(IMPR)=199.027 E(VDW )=1167.744 E(ELEC)=-20858.966 | | E(HARM)=0.000 E(CDIH)=14.812 E(NCS )=0.000 E(NOE )=24.209 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.829 E(kin)=22.049 temperature=1.483 | | Etotal =28.073 grad(E)=0.222 E(BOND)=15.075 E(ANGL)=14.989 | | E(DIHE)=4.183 E(IMPR)=7.510 E(VDW )=19.253 E(ELEC)=14.941 | | E(HARM)=0.000 E(CDIH)=2.042 E(NCS )=0.000 E(NOE )=2.351 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-12491.179 E(kin)=2622.266 temperature=176.332 | | Etotal =-15113.445 grad(E)=21.331 E(BOND)=1189.792 E(ANGL)=843.825 | | E(DIHE)=2262.967 E(IMPR)=204.105 E(VDW )=1128.963 E(ELEC)=-20781.387 | | E(HARM)=0.000 E(CDIH)=13.976 E(NCS )=0.000 E(NOE )=24.315 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.615 E(kin)=33.416 temperature=2.247 | | Etotal =106.410 grad(E)=0.361 E(BOND)=22.563 E(ANGL)=24.746 | | E(DIHE)=5.831 E(IMPR)=9.153 E(VDW )=49.549 E(ELEC)=108.937 | | E(HARM)=0.000 E(CDIH)=2.182 E(NCS )=0.000 E(NOE )=3.137 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 678950 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679086 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12587.714 E(kin)=2619.445 temperature=176.143 | | Etotal =-15207.160 grad(E)=21.120 E(BOND)=1146.390 E(ANGL)=867.396 | | E(DIHE)=2261.433 E(IMPR)=215.305 E(VDW )=1138.957 E(ELEC)=-20875.109 | | E(HARM)=0.000 E(CDIH)=14.707 E(NCS )=0.000 E(NOE )=23.762 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12595.209 E(kin)=2601.191 temperature=174.915 | | Etotal =-15196.400 grad(E)=21.093 E(BOND)=1181.867 E(ANGL)=845.813 | | E(DIHE)=2269.409 E(IMPR)=199.024 E(VDW )=1124.119 E(ELEC)=-20852.591 | | E(HARM)=0.000 E(CDIH)=12.248 E(NCS )=0.000 E(NOE )=23.711 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=9.603 E(kin)=18.256 temperature=1.228 | | Etotal =19.416 grad(E)=0.189 E(BOND)=20.801 E(ANGL)=13.357 | | E(DIHE)=4.719 E(IMPR)=8.706 E(VDW )=18.056 E(ELEC)=20.098 | | E(HARM)=0.000 E(CDIH)=2.326 E(NCS )=0.000 E(NOE )=1.958 | | E(COUP)=0.000 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)=-12517.187 E(kin)=2616.997 temperature=175.978 | | Etotal =-15134.184 grad(E)=21.271 E(BOND)=1187.810 E(ANGL)=844.322 | | E(DIHE)=2264.578 E(IMPR)=202.835 E(VDW )=1127.752 E(ELEC)=-20799.188 | | E(HARM)=0.000 E(CDIH)=13.544 E(NCS )=0.000 E(NOE )=24.164 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=117.841 E(kin)=31.687 temperature=2.131 | | Etotal =99.383 grad(E)=0.342 E(BOND)=22.400 E(ANGL)=22.464 | | E(DIHE)=6.233 E(IMPR)=9.307 E(VDW )=43.901 E(ELEC)=99.760 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=2.900 | | E(COUP)=0.000 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] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : 0.02388 -0.03181 0.02672 ang. mom. [amu A/ps] : -50198.53528 -31393.83423 63498.10591 kin. ener. [Kcal/mol] : 0.68435 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-12908.530 E(kin)=2267.081 temperature=152.448 | | Etotal =-15175.612 grad(E)=21.283 E(BOND)=1137.597 E(ANGL)=900.452 | | E(DIHE)=2261.433 E(IMPR)=222.591 E(VDW )=1138.957 E(ELEC)=-20875.109 | | E(HARM)=0.000 E(CDIH)=14.707 E(NCS )=0.000 E(NOE )=23.762 | | 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 679776 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 680199 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13338.630 E(kin)=2242.394 temperature=150.788 | | Etotal =-15581.024 grad(E)=19.785 E(BOND)=1104.067 E(ANGL)=757.401 | | E(DIHE)=2255.756 E(IMPR)=170.740 E(VDW )=1221.092 E(ELEC)=-21127.684 | | E(HARM)=0.000 E(CDIH)=14.912 E(NCS )=0.000 E(NOE )=22.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-13185.235 E(kin)=2282.214 temperature=153.466 | | Etotal =-15467.449 grad(E)=20.101 E(BOND)=1118.244 E(ANGL)=784.737 | | E(DIHE)=2259.913 E(IMPR)=188.487 E(VDW )=1149.097 E(ELEC)=-21003.903 | | E(HARM)=0.000 E(CDIH)=13.053 E(NCS )=0.000 E(NOE )=22.923 | | 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 50 steps ----------------------- | E(kin)+E(total)=130.634 E(kin)=30.783 temperature=2.070 | | Etotal =106.393 grad(E)=0.312 E(BOND)=24.994 E(ANGL)=22.507 | | E(DIHE)=4.339 E(IMPR)=10.159 E(VDW )=36.992 E(ELEC)=86.297 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=2.145 | | E(COUP)=0.000 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 680521 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681671 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13412.563 E(kin)=2223.844 temperature=149.541 | | Etotal =-15636.408 grad(E)=19.658 E(BOND)=1110.536 E(ANGL)=767.559 | | E(DIHE)=2260.185 E(IMPR)=191.515 E(VDW )=1272.979 E(ELEC)=-21278.001 | | E(HARM)=0.000 E(CDIH)=15.996 E(NCS )=0.000 E(NOE )=22.823 | | E(COUP)=0.000 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)=-13364.790 E(kin)=2239.111 temperature=150.568 | | Etotal =-15603.901 grad(E)=19.748 E(BOND)=1105.785 E(ANGL)=753.061 | | E(DIHE)=2259.865 E(IMPR)=181.577 E(VDW )=1231.881 E(ELEC)=-21172.983 | | E(HARM)=0.000 E(CDIH)=13.977 E(NCS )=0.000 E(NOE )=22.937 | | 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 50 steps ----------------------- | E(kin)+E(total)=28.991 E(kin)=16.857 temperature=1.134 | | Etotal =35.289 grad(E)=0.183 E(BOND)=16.142 E(ANGL)=12.616 | | E(DIHE)=2.937 E(IMPR)=4.837 E(VDW )=15.490 E(ELEC)=43.124 | | E(HARM)=0.000 E(CDIH)=1.744 E(NCS )=0.000 E(NOE )=2.291 | | E(COUP)=0.000 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)=-13275.013 E(kin)=2260.663 temperature=152.017 | | Etotal =-15535.675 grad(E)=19.924 E(BOND)=1112.014 E(ANGL)=768.899 | | E(DIHE)=2259.889 E(IMPR)=185.032 E(VDW )=1190.489 E(ELEC)=-21088.443 | | E(HARM)=0.000 E(CDIH)=13.515 E(NCS )=0.000 E(NOE )=22.930 | | E(COUP)=0.000 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)=130.433 E(kin)=32.869 temperature=2.210 | | Etotal =104.581 grad(E)=0.311 E(BOND)=21.942 E(ANGL)=24.160 | | E(DIHE)=3.705 E(IMPR)=8.674 E(VDW )=50.174 E(ELEC)=108.630 | | E(HARM)=0.000 E(CDIH)=1.833 E(NCS )=0.000 E(NOE )=2.219 | | E(COUP)=0.000 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 682800 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13424.019 E(kin)=2255.885 temperature=151.695 | | Etotal =-15679.905 grad(E)=19.611 E(BOND)=1083.282 E(ANGL)=730.775 | | E(DIHE)=2271.856 E(IMPR)=178.709 E(VDW )=1208.976 E(ELEC)=-21191.358 | | E(HARM)=0.000 E(CDIH)=12.702 E(NCS )=0.000 E(NOE )=25.155 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13427.331 E(kin)=2233.003 temperature=150.157 | | Etotal =-15660.335 grad(E)=19.646 E(BOND)=1097.454 E(ANGL)=743.335 | | E(DIHE)=2265.666 E(IMPR)=182.723 E(VDW )=1244.650 E(ELEC)=-21230.309 | | E(HARM)=0.000 E(CDIH)=12.849 E(NCS )=0.000 E(NOE )=23.298 | | 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)=7.417 E(kin)=15.215 temperature=1.023 | | Etotal =14.445 grad(E)=0.133 E(BOND)=16.923 E(ANGL)=11.576 | | E(DIHE)=5.046 E(IMPR)=4.948 E(VDW )=34.114 E(ELEC)=44.033 | | E(HARM)=0.000 E(CDIH)=2.137 E(NCS )=0.000 E(NOE )=2.344 | | E(COUP)=0.000 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)=-13325.785 E(kin)=2251.443 temperature=151.397 | | Etotal =-15577.228 grad(E)=19.832 E(BOND)=1107.161 E(ANGL)=760.378 | | E(DIHE)=2261.814 E(IMPR)=184.262 E(VDW )=1208.543 E(ELEC)=-21135.732 | | E(HARM)=0.000 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=23.053 | | 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 150 steps ----------------------- | E(kin)+E(total)=128.514 E(kin)=31.103 temperature=2.092 | | Etotal =103.992 grad(E)=0.296 E(BOND)=21.530 E(ANGL)=24.063 | | E(DIHE)=5.006 E(IMPR)=7.714 E(VDW )=52.136 E(ELEC)=113.955 | | E(HARM)=0.000 E(CDIH)=1.965 E(NCS )=0.000 E(NOE )=2.268 | | 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 683810 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684567 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13421.518 E(kin)=2241.971 temperature=150.760 | | Etotal =-15663.489 grad(E)=19.714 E(BOND)=1075.573 E(ANGL)=739.430 | | E(DIHE)=2256.385 E(IMPR)=180.930 E(VDW )=1236.118 E(ELEC)=-21185.236 | | E(HARM)=0.000 E(CDIH)=10.730 E(NCS )=0.000 E(NOE )=22.580 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-13435.076 E(kin)=2230.266 temperature=149.973 | | Etotal =-15665.342 grad(E)=19.645 E(BOND)=1100.683 E(ANGL)=739.156 | | E(DIHE)=2261.256 E(IMPR)=183.325 E(VDW )=1214.745 E(ELEC)=-21200.451 | | E(HARM)=0.000 E(CDIH)=12.612 E(NCS )=0.000 E(NOE )=23.332 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.280 E(kin)=15.750 temperature=1.059 | | Etotal =16.886 grad(E)=0.155 E(BOND)=19.059 E(ANGL)=10.814 | | E(DIHE)=5.119 E(IMPR)=8.008 E(VDW )=9.598 E(ELEC)=24.606 | | E(HARM)=0.000 E(CDIH)=1.864 E(NCS )=0.000 E(NOE )=1.787 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13353.108 E(kin)=2246.149 temperature=151.041 | | Etotal =-15599.257 grad(E)=19.785 E(BOND)=1105.541 E(ANGL)=755.072 | | E(DIHE)=2261.675 E(IMPR)=184.028 E(VDW )=1210.093 E(ELEC)=-21151.912 | | E(HARM)=0.000 E(CDIH)=13.123 E(NCS )=0.000 E(NOE )=23.123 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=121.011 E(kin)=29.524 temperature=1.985 | | Etotal =98.172 grad(E)=0.280 E(BOND)=21.126 E(ANGL)=23.408 | | E(DIHE)=5.040 E(IMPR)=7.799 E(VDW )=45.484 E(ELEC)=103.325 | | E(HARM)=0.000 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=2.161 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : -0.01464 -0.01309 -0.00171 ang. mom. [amu A/ps] : -5108.44901 -81203.42824 -28194.55827 kin. ener. [Kcal/mol] : 0.11584 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-13760.167 E(kin)=1871.579 temperature=125.853 | | Etotal =-15631.746 grad(E)=19.874 E(BOND)=1075.573 E(ANGL)=767.642 | | E(DIHE)=2256.385 E(IMPR)=184.461 E(VDW )=1236.118 E(ELEC)=-21185.236 | | E(HARM)=0.000 E(CDIH)=10.730 E(NCS )=0.000 E(NOE )=22.580 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685135 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14165.606 E(kin)=1874.395 temperature=126.042 | | Etotal =-16040.002 grad(E)=18.393 E(BOND)=1022.818 E(ANGL)=662.836 | | E(DIHE)=2256.665 E(IMPR)=158.675 E(VDW )=1254.174 E(ELEC)=-21431.129 | | E(HARM)=0.000 E(CDIH)=13.381 E(NCS )=0.000 E(NOE )=22.578 | | E(COUP)=0.000 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)=-14004.084 E(kin)=1908.230 temperature=128.318 | | Etotal =-15912.314 grad(E)=18.678 E(BOND)=1049.481 E(ANGL)=691.079 | | E(DIHE)=2255.098 E(IMPR)=170.973 E(VDW )=1219.335 E(ELEC)=-21334.773 | | E(HARM)=0.000 E(CDIH)=12.017 E(NCS )=0.000 E(NOE )=24.476 | | E(COUP)=0.000 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)=132.332 E(kin)=25.598 temperature=1.721 | | Etotal =117.787 grad(E)=0.388 E(BOND)=19.554 E(ANGL)=31.155 | | E(DIHE)=3.002 E(IMPR)=5.841 E(VDW )=18.440 E(ELEC)=73.112 | | E(HARM)=0.000 E(CDIH)=1.530 E(NCS )=0.000 E(NOE )=4.464 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 685978 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686436 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14257.666 E(kin)=1889.688 temperature=127.071 | | Etotal =-16147.354 grad(E)=17.678 E(BOND)=1033.799 E(ANGL)=660.107 | | E(DIHE)=2264.090 E(IMPR)=157.245 E(VDW )=1401.362 E(ELEC)=-21701.634 | | E(HARM)=0.000 E(CDIH)=14.021 E(NCS )=0.000 E(NOE )=23.655 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14213.018 E(kin)=1869.995 temperature=125.747 | | Etotal =-16083.012 grad(E)=18.166 E(BOND)=1035.664 E(ANGL)=657.767 | | E(DIHE)=2262.077 E(IMPR)=164.137 E(VDW )=1348.571 E(ELEC)=-21585.338 | | E(HARM)=0.000 E(CDIH)=12.107 E(NCS )=0.000 E(NOE )=22.002 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.708 E(kin)=17.209 temperature=1.157 | | Etotal =28.434 grad(E)=0.302 E(BOND)=12.011 E(ANGL)=15.351 | | E(DIHE)=4.439 E(IMPR)=5.543 E(VDW )=59.705 E(ELEC)=91.521 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=2.053 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14108.551 E(kin)=1889.112 temperature=127.032 | | Etotal =-15997.663 grad(E)=18.422 E(BOND)=1042.572 E(ANGL)=674.423 | | E(DIHE)=2258.587 E(IMPR)=167.555 E(VDW )=1283.953 E(ELEC)=-21460.055 | | E(HARM)=0.000 E(CDIH)=12.062 E(NCS )=0.000 E(NOE )=23.239 | | E(COUP)=0.000 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)=141.084 E(kin)=29.003 temperature=1.950 | | Etotal =120.936 grad(E)=0.432 E(BOND)=17.637 E(ANGL)=29.675 | | E(DIHE)=5.151 E(IMPR)=6.641 E(VDW )=78.281 E(ELEC)=150.188 | | E(HARM)=0.000 E(CDIH)=1.740 E(NCS )=0.000 E(NOE )=3.688 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 686578 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687108 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687245 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14280.689 E(kin)=1858.851 temperature=124.997 | | Etotal =-16139.540 grad(E)=18.051 E(BOND)=1019.683 E(ANGL)=658.273 | | E(DIHE)=2269.731 E(IMPR)=163.258 E(VDW )=1341.708 E(ELEC)=-21629.605 | | E(HARM)=0.000 E(CDIH)=17.392 E(NCS )=0.000 E(NOE )=20.019 | | E(COUP)=0.000 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)=-14274.460 E(kin)=1861.402 temperature=125.169 | | Etotal =-16135.861 grad(E)=18.027 E(BOND)=1025.320 E(ANGL)=657.383 | | E(DIHE)=2267.046 E(IMPR)=162.808 E(VDW )=1358.183 E(ELEC)=-21642.822 | | E(HARM)=0.000 E(CDIH)=13.831 E(NCS )=0.000 E(NOE )=22.389 | | E(COUP)=0.000 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)=9.335 E(kin)=9.895 temperature=0.665 | | Etotal =12.516 grad(E)=0.145 E(BOND)=13.335 E(ANGL)=10.823 | | E(DIHE)=2.172 E(IMPR)=3.825 E(VDW )=18.515 E(ELEC)=23.879 | | E(HARM)=0.000 E(CDIH)=2.203 E(NCS )=0.000 E(NOE )=2.061 | | 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)=-14163.854 E(kin)=1879.876 temperature=126.411 | | Etotal =-16043.729 grad(E)=18.291 E(BOND)=1036.822 E(ANGL)=668.743 | | E(DIHE)=2261.407 E(IMPR)=165.973 E(VDW )=1308.697 E(ELEC)=-21520.978 | | E(HARM)=0.000 E(CDIH)=12.652 E(NCS )=0.000 E(NOE )=22.955 | | E(COUP)=0.000 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)=139.340 E(kin)=27.642 temperature=1.859 | | Etotal =118.519 grad(E)=0.407 E(BOND)=18.242 E(ANGL)=26.280 | | E(DIHE)=5.930 E(IMPR)=6.268 E(VDW )=73.648 E(ELEC)=150.502 | | E(HARM)=0.000 E(CDIH)=2.081 E(NCS )=0.000 E(NOE )=3.262 | | 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 687465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687878 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14236.552 E(kin)=1851.831 temperature=124.525 | | Etotal =-16088.383 grad(E)=18.201 E(BOND)=1043.326 E(ANGL)=661.371 | | E(DIHE)=2264.181 E(IMPR)=179.700 E(VDW )=1294.472 E(ELEC)=-21568.608 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=23.795 | | E(COUP)=0.000 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)=-14262.383 E(kin)=1853.464 temperature=124.635 | | Etotal =-16115.848 grad(E)=18.053 E(BOND)=1025.821 E(ANGL)=655.166 | | E(DIHE)=2264.677 E(IMPR)=164.075 E(VDW )=1301.223 E(ELEC)=-21564.498 | | E(HARM)=0.000 E(CDIH)=13.781 E(NCS )=0.000 E(NOE )=23.907 | | E(COUP)=0.000 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)=19.128 E(kin)=9.526 temperature=0.641 | | Etotal =21.730 grad(E)=0.120 E(BOND)=12.969 E(ANGL)=10.787 | | E(DIHE)=3.831 E(IMPR)=7.709 E(VDW )=20.920 E(ELEC)=34.420 | | E(HARM)=0.000 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=2.492 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14188.486 E(kin)=1873.273 temperature=125.967 | | Etotal =-16061.759 grad(E)=18.231 E(BOND)=1034.071 E(ANGL)=665.349 | | E(DIHE)=2262.225 E(IMPR)=165.498 E(VDW )=1306.828 E(ELEC)=-21531.858 | | E(HARM)=0.000 E(CDIH)=12.934 E(NCS )=0.000 E(NOE )=23.193 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=128.349 E(kin)=26.954 temperature=1.813 | | Etotal =107.835 grad(E)=0.372 E(BOND)=17.729 E(ANGL)=24.117 | | E(DIHE)=5.661 E(IMPR)=6.708 E(VDW )=64.714 E(ELEC)=132.813 | | E(HARM)=0.000 E(CDIH)=2.092 E(NCS )=0.000 E(NOE )=3.115 | | E(COUP)=0.000 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] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : 0.01926 -0.00493 -0.01389 ang. mom. [amu A/ps] : 81977.32043 -84327.81051 -13799.53160 kin. ener. [Kcal/mol] : 0.17534 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-14590.268 E(kin)=1474.798 temperature=99.172 | | Etotal =-16065.067 grad(E)=18.314 E(BOND)=1043.326 E(ANGL)=684.688 | | E(DIHE)=2264.181 E(IMPR)=179.700 E(VDW )=1294.472 E(ELEC)=-21568.608 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=23.795 | | E(COUP)=0.000 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 688005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687622 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15016.367 E(kin)=1499.504 temperature=100.833 | | Etotal =-16515.872 grad(E)=16.430 E(BOND)=925.295 E(ANGL)=581.280 | | E(DIHE)=2267.405 E(IMPR)=150.473 E(VDW )=1364.910 E(ELEC)=-21839.020 | | E(HARM)=0.000 E(CDIH)=14.266 E(NCS )=0.000 E(NOE )=19.519 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14858.458 E(kin)=1539.170 temperature=103.500 | | Etotal =-16397.628 grad(E)=16.705 E(BOND)=954.591 E(ANGL)=600.396 | | E(DIHE)=2263.420 E(IMPR)=153.738 E(VDW )=1272.549 E(ELEC)=-21680.684 | | E(HARM)=0.000 E(CDIH)=14.123 E(NCS )=0.000 E(NOE )=24.237 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=132.745 E(kin)=29.964 temperature=2.015 | | Etotal =110.853 grad(E)=0.449 E(BOND)=20.593 E(ANGL)=24.487 | | E(DIHE)=4.161 E(IMPR)=9.849 E(VDW )=35.498 E(ELEC)=91.969 | | E(HARM)=0.000 E(CDIH)=0.855 E(NCS )=0.000 E(NOE )=2.579 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687818 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687976 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15073.065 E(kin)=1486.172 temperature=99.937 | | Etotal =-16559.238 grad(E)=16.019 E(BOND)=929.725 E(ANGL)=573.283 | | E(DIHE)=2259.463 E(IMPR)=148.272 E(VDW )=1459.229 E(ELEC)=-21965.776 | | E(HARM)=0.000 E(CDIH)=13.459 E(NCS )=0.000 E(NOE )=23.106 | | 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)=-15051.896 E(kin)=1493.312 temperature=100.417 | | Etotal =-16545.208 grad(E)=16.200 E(BOND)=938.451 E(ANGL)=566.337 | | E(DIHE)=2260.555 E(IMPR)=150.576 E(VDW )=1423.444 E(ELEC)=-21921.110 | | E(HARM)=0.000 E(CDIH)=13.871 E(NCS )=0.000 E(NOE )=22.669 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=16.349 E(kin)=14.425 temperature=0.970 | | Etotal =19.580 grad(E)=0.236 E(BOND)=16.608 E(ANGL)=11.481 | | E(DIHE)=2.783 E(IMPR)=5.260 E(VDW )=21.927 E(ELEC)=39.723 | | E(HARM)=0.000 E(CDIH)=2.126 E(NCS )=0.000 E(NOE )=1.620 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14955.177 E(kin)=1516.241 temperature=101.959 | | Etotal =-16471.418 grad(E)=16.452 E(BOND)=946.521 E(ANGL)=583.366 | | E(DIHE)=2261.988 E(IMPR)=152.157 E(VDW )=1347.996 E(ELEC)=-21800.897 | | E(HARM)=0.000 E(CDIH)=13.997 E(NCS )=0.000 E(NOE )=23.453 | | E(COUP)=0.000 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)=135.273 E(kin)=32.844 temperature=2.209 | | Etotal =108.540 grad(E)=0.439 E(BOND)=20.374 E(ANGL)=25.607 | | E(DIHE)=3.819 E(IMPR)=8.052 E(VDW )=81.011 E(ELEC)=139.532 | | E(HARM)=0.000 E(CDIH)=1.626 E(NCS )=0.000 E(NOE )=2.292 | | E(COUP)=0.000 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 688225 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688420 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15069.370 E(kin)=1509.022 temperature=101.473 | | Etotal =-16578.392 grad(E)=15.999 E(BOND)=923.060 E(ANGL)=571.212 | | E(DIHE)=2255.817 E(IMPR)=152.074 E(VDW )=1397.944 E(ELEC)=-21918.274 | | E(HARM)=0.000 E(CDIH)=13.414 E(NCS )=0.000 E(NOE )=26.360 | | 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)=-15075.046 E(kin)=1487.372 temperature=100.017 | | Etotal =-16562.418 grad(E)=16.144 E(BOND)=935.948 E(ANGL)=569.898 | | E(DIHE)=2259.448 E(IMPR)=150.822 E(VDW )=1442.201 E(ELEC)=-21955.480 | | E(HARM)=0.000 E(CDIH)=12.355 E(NCS )=0.000 E(NOE )=22.391 | | E(COUP)=0.000 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)=8.053 E(kin)=12.027 temperature=0.809 | | Etotal =13.687 grad(E)=0.156 E(BOND)=16.845 E(ANGL)=9.479 | | E(DIHE)=3.886 E(IMPR)=6.267 E(VDW )=24.167 E(ELEC)=32.000 | | E(HARM)=0.000 E(CDIH)=1.112 E(NCS )=0.000 E(NOE )=1.845 | | E(COUP)=0.000 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)=-14995.133 E(kin)=1506.618 temperature=101.312 | | Etotal =-16501.751 grad(E)=16.350 E(BOND)=942.997 E(ANGL)=578.877 | | E(DIHE)=2261.141 E(IMPR)=151.712 E(VDW )=1379.398 E(ELEC)=-21852.425 | | E(HARM)=0.000 E(CDIH)=13.450 E(NCS )=0.000 E(NOE )=23.099 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.152 E(kin)=30.863 temperature=2.075 | | Etotal =98.775 grad(E)=0.397 E(BOND)=19.904 E(ANGL)=22.526 | | E(DIHE)=4.024 E(IMPR)=7.531 E(VDW )=80.883 E(ELEC)=136.496 | | E(HARM)=0.000 E(CDIH)=1.665 E(NCS )=0.000 E(NOE )=2.211 | | E(COUP)=0.000 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 688700 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15064.288 E(kin)=1486.750 temperature=99.975 | | Etotal =-16551.037 grad(E)=16.386 E(BOND)=925.248 E(ANGL)=572.234 | | E(DIHE)=2256.766 E(IMPR)=147.533 E(VDW )=1424.042 E(ELEC)=-21908.338 | | E(HARM)=0.000 E(CDIH)=11.522 E(NCS )=0.000 E(NOE )=19.954 | | E(COUP)=0.000 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)=-15086.161 E(kin)=1486.363 temperature=99.949 | | Etotal =-16572.524 grad(E)=16.118 E(BOND)=939.690 E(ANGL)=570.459 | | E(DIHE)=2256.485 E(IMPR)=145.742 E(VDW )=1382.196 E(ELEC)=-21904.119 | | E(HARM)=0.000 E(CDIH)=12.460 E(NCS )=0.000 E(NOE )=24.564 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.391 E(kin)=12.648 temperature=0.851 | | Etotal =16.209 grad(E)=0.145 E(BOND)=14.376 E(ANGL)=8.560 | | E(DIHE)=2.575 E(IMPR)=6.177 E(VDW )=16.515 E(ELEC)=18.385 | | E(HARM)=0.000 E(CDIH)=1.939 E(NCS )=0.000 E(NOE )=2.283 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15017.890 E(kin)=1501.554 temperature=100.971 | | Etotal =-16519.444 grad(E)=16.292 E(BOND)=942.170 E(ANGL)=576.772 | | E(DIHE)=2259.977 E(IMPR)=150.219 E(VDW )=1380.097 E(ELEC)=-21865.348 | | E(HARM)=0.000 E(CDIH)=13.202 E(NCS )=0.000 E(NOE )=23.465 | | E(COUP)=0.000 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)=114.634 E(kin)=28.833 temperature=1.939 | | Etotal =91.226 grad(E)=0.365 E(BOND)=18.731 E(ANGL)=20.302 | | E(DIHE)=4.227 E(IMPR)=7.665 E(VDW )=70.542 E(ELEC)=120.660 | | E(HARM)=0.000 E(CDIH)=1.790 E(NCS )=0.000 E(NOE )=2.317 | | E(COUP)=0.000 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] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : -0.00699 0.02124 0.02533 ang. mom. [amu A/ps] : -20606.88518 59730.27922 121130.29137 kin. ener. [Kcal/mol] : 0.34023 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-15433.298 E(kin)=1117.740 temperature=75.162 | | Etotal =-16551.037 grad(E)=16.386 E(BOND)=925.248 E(ANGL)=572.234 | | E(DIHE)=2256.766 E(IMPR)=147.533 E(VDW )=1424.042 E(ELEC)=-21908.338 | | E(HARM)=0.000 E(CDIH)=11.522 E(NCS )=0.000 E(NOE )=19.954 | | E(COUP)=0.000 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 689785 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15865.035 E(kin)=1133.030 temperature=76.190 | | Etotal =-16998.065 grad(E)=14.060 E(BOND)=858.546 E(ANGL)=495.717 | | E(DIHE)=2257.108 E(IMPR)=126.635 E(VDW )=1453.615 E(ELEC)=-22228.628 | | E(HARM)=0.000 E(CDIH)=12.002 E(NCS )=0.000 E(NOE )=26.940 | | E(COUP)=0.000 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)=-15695.609 E(kin)=1167.936 temperature=78.537 | | Etotal =-16863.545 grad(E)=14.575 E(BOND)=868.696 E(ANGL)=500.011 | | E(DIHE)=2257.736 E(IMPR)=135.273 E(VDW )=1402.267 E(ELEC)=-22061.551 | | E(HARM)=0.000 E(CDIH)=12.531 E(NCS )=0.000 E(NOE )=21.492 | | 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 50 steps ----------------------- | E(kin)+E(total)=128.948 E(kin)=27.550 temperature=1.853 | | Etotal =110.693 grad(E)=0.508 E(BOND)=18.894 E(ANGL)=20.888 | | E(DIHE)=2.917 E(IMPR)=5.245 E(VDW )=22.995 E(ELEC)=93.163 | | E(HARM)=0.000 E(CDIH)=1.239 E(NCS )=0.000 E(NOE )=2.493 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690385 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690792 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15905.759 E(kin)=1127.687 temperature=75.831 | | Etotal =-17033.446 grad(E)=13.758 E(BOND)=855.523 E(ANGL)=482.716 | | E(DIHE)=2249.374 E(IMPR)=134.132 E(VDW )=1520.420 E(ELEC)=-22311.547 | | E(HARM)=0.000 E(CDIH)=12.148 E(NCS )=0.000 E(NOE )=23.787 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15887.631 E(kin)=1119.822 temperature=75.302 | | Etotal =-17007.453 grad(E)=14.011 E(BOND)=850.819 E(ANGL)=482.617 | | E(DIHE)=2253.208 E(IMPR)=130.790 E(VDW )=1505.086 E(ELEC)=-22264.843 | | E(HARM)=0.000 E(CDIH)=11.978 E(NCS )=0.000 E(NOE )=22.891 | | 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 50 steps ----------------------- | E(kin)+E(total)=8.821 E(kin)=11.710 temperature=0.787 | | Etotal =14.703 grad(E)=0.250 E(BOND)=10.071 E(ANGL)=11.475 | | E(DIHE)=3.044 E(IMPR)=4.571 E(VDW )=14.762 E(ELEC)=18.140 | | E(HARM)=0.000 E(CDIH)=1.091 E(NCS )=0.000 E(NOE )=1.448 | | E(COUP)=0.000 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)=-15791.620 E(kin)=1143.879 temperature=76.919 | | Etotal =-16935.499 grad(E)=14.293 E(BOND)=859.758 E(ANGL)=491.314 | | E(DIHE)=2255.472 E(IMPR)=133.031 E(VDW )=1453.677 E(ELEC)=-22163.197 | | E(HARM)=0.000 E(CDIH)=12.255 E(NCS )=0.000 E(NOE )=22.192 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=132.555 E(kin)=32.044 temperature=2.155 | | Etotal =106.827 grad(E)=0.490 E(BOND)=17.581 E(ANGL)=18.964 | | E(DIHE)=3.743 E(IMPR)=5.406 E(VDW )=54.921 E(ELEC)=121.804 | | E(HARM)=0.000 E(CDIH)=1.200 E(NCS )=0.000 E(NOE )=2.156 | | E(COUP)=0.000 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 691401 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15909.451 E(kin)=1126.818 temperature=75.772 | | Etotal =-17036.270 grad(E)=13.886 E(BOND)=836.004 E(ANGL)=479.611 | | E(DIHE)=2251.497 E(IMPR)=131.367 E(VDW )=1482.057 E(ELEC)=-22245.410 | | E(HARM)=0.000 E(CDIH)=11.427 E(NCS )=0.000 E(NOE )=17.178 | | 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)=-15909.562 E(kin)=1115.903 temperature=75.038 | | Etotal =-17025.465 grad(E)=13.956 E(BOND)=854.133 E(ANGL)=480.194 | | E(DIHE)=2251.808 E(IMPR)=130.976 E(VDW )=1513.607 E(ELEC)=-22289.725 | | E(HARM)=0.000 E(CDIH)=12.954 E(NCS )=0.000 E(NOE )=20.588 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.908 E(kin)=10.459 temperature=0.703 | | Etotal =12.674 grad(E)=0.192 E(BOND)=10.204 E(ANGL)=10.922 | | E(DIHE)=2.129 E(IMPR)=3.731 E(VDW )=14.180 E(ELEC)=30.782 | | E(HARM)=0.000 E(CDIH)=1.018 E(NCS )=0.000 E(NOE )=2.669 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-15830.934 E(kin)=1134.554 temperature=76.292 | | Etotal =-16965.488 grad(E)=14.181 E(BOND)=857.883 E(ANGL)=487.607 | | E(DIHE)=2254.251 E(IMPR)=132.346 E(VDW )=1473.653 E(ELEC)=-22205.373 | | E(HARM)=0.000 E(CDIH)=12.488 E(NCS )=0.000 E(NOE )=21.657 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=121.762 E(kin)=29.915 temperature=2.012 | | Etotal =97.263 grad(E)=0.445 E(BOND)=15.742 E(ANGL)=17.521 | | E(DIHE)=3.720 E(IMPR)=5.006 E(VDW )=53.629 E(ELEC)=117.321 | | E(HARM)=0.000 E(CDIH)=1.189 E(NCS )=0.000 E(NOE )=2.459 | | 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 691681 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692169 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15867.866 E(kin)=1098.759 temperature=73.885 | | Etotal =-16966.625 grad(E)=14.342 E(BOND)=862.237 E(ANGL)=509.261 | | E(DIHE)=2255.688 E(IMPR)=136.390 E(VDW )=1427.028 E(ELEC)=-22190.974 | | E(HARM)=0.000 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=21.574 | | E(COUP)=0.000 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)=-15895.271 E(kin)=1109.951 temperature=74.638 | | Etotal =-17005.222 grad(E)=14.001 E(BOND)=849.084 E(ANGL)=487.836 | | E(DIHE)=2254.446 E(IMPR)=126.999 E(VDW )=1438.692 E(ELEC)=-22195.838 | | E(HARM)=0.000 E(CDIH)=12.857 E(NCS )=0.000 E(NOE )=20.702 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.014 E(kin)=11.344 temperature=0.763 | | Etotal =24.180 grad(E)=0.225 E(BOND)=7.931 E(ANGL)=10.517 | | E(DIHE)=1.879 E(IMPR)=3.407 E(VDW )=11.581 E(ELEC)=25.696 | | E(HARM)=0.000 E(CDIH)=1.601 E(NCS )=0.000 E(NOE )=1.136 | | 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)=-15847.018 E(kin)=1128.403 temperature=75.879 | | Etotal =-16975.421 grad(E)=14.136 E(BOND)=855.683 E(ANGL)=487.665 | | E(DIHE)=2254.300 E(IMPR)=131.009 E(VDW )=1464.913 E(ELEC)=-22202.989 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=21.418 | | E(COUP)=0.000 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)=109.525 E(kin)=28.581 temperature=1.922 | | Etotal =86.818 grad(E)=0.409 E(BOND)=14.700 E(ANGL)=16.059 | | E(DIHE)=3.357 E(IMPR)=5.202 E(VDW )=49.191 E(ELEC)=102.495 | | E(HARM)=0.000 E(CDIH)=1.314 E(NCS )=0.000 E(NOE )=2.242 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : 0.00262 -0.00086 -0.01485 ang. mom. [amu A/ps] : 10343.23906 -31023.00294 3422.42229 kin. ener. [Kcal/mol] : 0.06797 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-16223.712 E(kin)=742.913 temperature=49.957 | | Etotal =-16966.625 grad(E)=14.342 E(BOND)=862.237 E(ANGL)=509.261 | | E(DIHE)=2255.688 E(IMPR)=136.390 E(VDW )=1427.028 E(ELEC)=-22190.974 | | E(HARM)=0.000 E(CDIH)=12.170 E(NCS )=0.000 E(NOE )=21.574 | | E(COUP)=0.000 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 692636 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16655.313 E(kin)=761.642 temperature=51.216 | | Etotal =-17416.955 grad(E)=11.565 E(BOND)=759.694 E(ANGL)=414.791 | | E(DIHE)=2250.933 E(IMPR)=104.954 E(VDW )=1455.718 E(ELEC)=-22431.155 | | E(HARM)=0.000 E(CDIH)=10.813 E(NCS )=0.000 E(NOE )=17.298 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16488.281 E(kin)=796.269 temperature=53.545 | | Etotal =-17284.550 grad(E)=12.113 E(BOND)=779.027 E(ANGL)=430.294 | | E(DIHE)=2252.149 E(IMPR)=112.322 E(VDW )=1409.453 E(ELEC)=-22300.717 | | E(HARM)=0.000 E(CDIH)=11.902 E(NCS )=0.000 E(NOE )=21.020 | | E(COUP)=0.000 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)=131.185 E(kin)=27.024 temperature=1.817 | | Etotal =112.174 grad(E)=0.610 E(BOND)=17.841 E(ANGL)=22.173 | | E(DIHE)=2.316 E(IMPR)=6.707 E(VDW )=20.556 E(ELEC)=76.581 | | E(HARM)=0.000 E(CDIH)=1.246 E(NCS )=0.000 E(NOE )=1.357 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693475 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16706.366 E(kin)=748.910 temperature=50.360 | | Etotal =-17455.276 grad(E)=11.244 E(BOND)=776.562 E(ANGL)=393.732 | | E(DIHE)=2250.230 E(IMPR)=112.478 E(VDW )=1582.912 E(ELEC)=-22603.719 | | E(HARM)=0.000 E(CDIH)=11.445 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)=-16684.750 E(kin)=749.240 temperature=50.382 | | Etotal =-17433.990 grad(E)=11.406 E(BOND)=766.792 E(ANGL)=405.859 | | E(DIHE)=2250.119 E(IMPR)=111.592 E(VDW )=1534.456 E(ELEC)=-22533.851 | | E(HARM)=0.000 E(CDIH)=11.974 E(NCS )=0.000 E(NOE )=19.070 | | E(COUP)=0.000 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)=12.721 E(kin)=9.234 temperature=0.621 | | Etotal =15.189 grad(E)=0.241 E(BOND)=9.807 E(ANGL)=8.605 | | E(DIHE)=1.566 E(IMPR)=2.948 E(VDW )=40.055 E(ELEC)=54.555 | | E(HARM)=0.000 E(CDIH)=0.809 E(NCS )=0.000 E(NOE )=1.295 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16586.515 E(kin)=772.755 temperature=51.963 | | Etotal =-17359.270 grad(E)=11.760 E(BOND)=772.909 E(ANGL)=418.077 | | E(DIHE)=2251.134 E(IMPR)=111.957 E(VDW )=1471.954 E(ELEC)=-22417.284 | | E(HARM)=0.000 E(CDIH)=11.938 E(NCS )=0.000 E(NOE )=20.045 | | 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 100 steps ----------------------- | E(kin)+E(total)=135.409 E(kin)=30.996 temperature=2.084 | | Etotal =109.499 grad(E)=0.583 E(BOND)=15.642 E(ANGL)=20.787 | | E(DIHE)=2.222 E(IMPR)=5.193 E(VDW )=70.142 E(ELEC)=134.195 | | E(HARM)=0.000 E(CDIH)=1.051 E(NCS )=0.000 E(NOE )=1.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694248 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16681.872 E(kin)=747.144 temperature=50.241 | | Etotal =-17429.015 grad(E)=11.454 E(BOND)=775.615 E(ANGL)=407.329 | | E(DIHE)=2250.663 E(IMPR)=112.614 E(VDW )=1541.228 E(ELEC)=-22548.060 | | E(HARM)=0.000 E(CDIH)=11.326 E(NCS )=0.000 E(NOE )=20.270 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16697.197 E(kin)=740.674 temperature=49.806 | | Etotal =-17437.871 grad(E)=11.361 E(BOND)=765.112 E(ANGL)=403.478 | | E(DIHE)=2250.659 E(IMPR)=112.231 E(VDW )=1582.936 E(ELEC)=-22582.520 | | E(HARM)=0.000 E(CDIH)=10.791 E(NCS )=0.000 E(NOE )=19.442 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.672 E(kin)=6.169 temperature=0.415 | | Etotal =10.211 grad(E)=0.125 E(BOND)=7.362 E(ANGL)=5.162 | | E(DIHE)=1.332 E(IMPR)=2.806 E(VDW )=14.755 E(ELEC)=16.629 | | E(HARM)=0.000 E(CDIH)=0.804 E(NCS )=0.000 E(NOE )=0.667 | | E(COUP)=0.000 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)=-16623.409 E(kin)=762.061 temperature=51.244 | | Etotal =-17385.470 grad(E)=11.627 E(BOND)=770.310 E(ANGL)=413.210 | | E(DIHE)=2250.976 E(IMPR)=112.048 E(VDW )=1508.948 E(ELEC)=-22472.363 | | E(HARM)=0.000 E(CDIH)=11.556 E(NCS )=0.000 E(NOE )=19.844 | | 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 150 steps ----------------------- | E(kin)+E(total)=122.335 E(kin)=29.696 temperature=1.997 | | Etotal =96.959 grad(E)=0.517 E(BOND)=13.953 E(ANGL)=18.556 | | E(DIHE)=1.983 E(IMPR)=4.541 E(VDW )=78.036 E(ELEC)=134.778 | | E(HARM)=0.000 E(CDIH)=1.115 E(NCS )=0.000 E(NOE )=1.427 | | E(COUP)=0.000 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 694367 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16658.457 E(kin)=736.041 temperature=49.495 | | Etotal =-17394.499 grad(E)=11.495 E(BOND)=779.290 E(ANGL)=421.073 | | E(DIHE)=2246.399 E(IMPR)=106.181 E(VDW )=1522.622 E(ELEC)=-22500.815 | | E(HARM)=0.000 E(CDIH)=11.659 E(NCS )=0.000 E(NOE )=19.092 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16676.498 E(kin)=740.360 temperature=49.785 | | Etotal =-17416.859 grad(E)=11.432 E(BOND)=768.143 E(ANGL)=405.707 | | E(DIHE)=2249.411 E(IMPR)=111.146 E(VDW )=1519.496 E(ELEC)=-22503.099 | | E(HARM)=0.000 E(CDIH)=11.513 E(NCS )=0.000 E(NOE )=20.823 | | E(COUP)=0.000 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)=10.242 E(kin)=7.001 temperature=0.471 | | Etotal =13.677 grad(E)=0.129 E(BOND)=7.484 E(ANGL)=5.844 | | E(DIHE)=4.203 E(IMPR)=3.470 E(VDW )=8.572 E(ELEC)=24.964 | | E(HARM)=0.000 E(CDIH)=1.157 E(NCS )=0.000 E(NOE )=0.986 | | E(COUP)=0.000 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)=-16636.682 E(kin)=756.636 temperature=50.879 | | Etotal =-17393.318 grad(E)=11.578 E(BOND)=769.769 E(ANGL)=411.334 | | E(DIHE)=2250.584 E(IMPR)=111.823 E(VDW )=1511.585 E(ELEC)=-22480.047 | | E(HARM)=0.000 E(CDIH)=11.545 E(NCS )=0.000 E(NOE )=20.089 | | E(COUP)=0.000 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)=108.531 E(kin)=27.604 temperature=1.856 | | Etotal =85.336 grad(E)=0.460 E(BOND)=12.684 E(ANGL)=16.653 | | E(DIHE)=2.797 E(IMPR)=4.316 E(VDW )=67.871 E(ELEC)=118.139 | | E(HARM)=0.000 E(CDIH)=1.126 E(NCS )=0.000 E(NOE )=1.396 | | E(COUP)=0.000 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] : 9.28131 -7.04345 -26.22826 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 velocity [A/ps] : -0.00367 0.00083 -0.01085 ang. mom. [amu A/ps] : -69872.73381 14268.72771 -36461.81761 kin. ener. [Kcal/mol] : 0.03933 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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)=-17032.225 E(kin)=362.274 temperature=24.361 | | Etotal =-17394.499 grad(E)=11.495 E(BOND)=779.290 E(ANGL)=421.073 | | E(DIHE)=2246.399 E(IMPR)=106.181 E(VDW )=1522.622 E(ELEC)=-22500.815 | | E(HARM)=0.000 E(CDIH)=11.659 E(NCS )=0.000 E(NOE )=19.092 | | 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 | ------------------------------------------------------------------------------- --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17431.902 E(kin)=384.216 temperature=25.836 | | Etotal =-17816.117 grad(E)=8.069 E(BOND)=688.207 E(ANGL)=327.414 | | E(DIHE)=2242.863 E(IMPR)=93.676 E(VDW )=1551.349 E(ELEC)=-22750.144 | | E(HARM)=0.000 E(CDIH)=11.471 E(NCS )=0.000 E(NOE )=19.048 | | E(COUP)=0.000 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)=-17284.471 E(kin)=420.633 temperature=28.285 | | Etotal =-17705.103 grad(E)=8.739 E(BOND)=693.053 E(ANGL)=344.903 | | E(DIHE)=2243.321 E(IMPR)=95.615 E(VDW )=1515.947 E(ELEC)=-22628.599 | | E(HARM)=0.000 E(CDIH)=11.659 E(NCS )=0.000 E(NOE )=18.997 | | E(COUP)=0.000 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)=123.183 E(kin)=27.767 temperature=1.867 | | Etotal =102.208 grad(E)=0.736 E(BOND)=16.909 E(ANGL)=19.296 | | E(DIHE)=2.080 E(IMPR)=2.017 E(VDW )=13.627 E(ELEC)=79.375 | | E(HARM)=0.000 E(CDIH)=0.681 E(NCS )=0.000 E(NOE )=0.609 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694706 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17481.162 E(kin)=372.940 temperature=25.078 | | Etotal =-17854.102 grad(E)=7.649 E(BOND)=688.054 E(ANGL)=312.090 | | E(DIHE)=2244.597 E(IMPR)=92.122 E(VDW )=1646.976 E(ELEC)=-22867.965 | | E(HARM)=0.000 E(CDIH)=9.444 E(NCS )=0.000 E(NOE )=20.579 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17461.679 E(kin)=377.349 temperature=25.375 | | Etotal =-17839.028 grad(E)=7.871 E(BOND)=677.974 E(ANGL)=323.321 | | E(DIHE)=2244.566 E(IMPR)=90.320 E(VDW )=1617.116 E(ELEC)=-22821.231 | | E(HARM)=0.000 E(CDIH)=10.158 E(NCS )=0.000 E(NOE )=18.748 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=13.308 E(kin)=8.299 temperature=0.558 | | Etotal =13.762 grad(E)=0.246 E(BOND)=10.554 E(ANGL)=5.632 | | E(DIHE)=1.550 E(IMPR)=1.871 E(VDW )=31.165 E(ELEC)=44.087 | | E(HARM)=0.000 E(CDIH)=0.788 E(NCS )=0.000 E(NOE )=1.188 | | E(COUP)=0.000 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)=-17373.075 E(kin)=398.991 temperature=26.830 | | Etotal =-17772.066 grad(E)=8.305 E(BOND)=685.513 E(ANGL)=334.112 | | E(DIHE)=2243.944 E(IMPR)=92.968 E(VDW )=1566.531 E(ELEC)=-22724.915 | | E(HARM)=0.000 E(CDIH)=10.909 E(NCS )=0.000 E(NOE )=18.873 | | E(COUP)=0.000 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)=124.605 E(kin)=29.804 temperature=2.004 | | Etotal =99.004 grad(E)=0.700 E(BOND)=15.984 E(ANGL)=17.846 | | E(DIHE)=1.937 E(IMPR)=3.285 E(VDW )=56.011 E(ELEC)=115.753 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=0.952 | | 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 694832 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17464.315 E(kin)=382.747 temperature=25.738 | | Etotal =-17847.062 grad(E)=7.640 E(BOND)=670.627 E(ANGL)=318.678 | | E(DIHE)=2247.436 E(IMPR)=91.321 E(VDW )=1566.914 E(ELEC)=-22770.935 | | E(HARM)=0.000 E(CDIH)=11.031 E(NCS )=0.000 E(NOE )=17.866 | | E(COUP)=0.000 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)=-17474.078 E(kin)=370.037 temperature=24.883 | | Etotal =-17844.115 grad(E)=7.808 E(BOND)=675.829 E(ANGL)=321.301 | | E(DIHE)=2245.615 E(IMPR)=90.093 E(VDW )=1608.254 E(ELEC)=-22814.249 | | E(HARM)=0.000 E(CDIH)=10.683 E(NCS )=0.000 E(NOE )=18.358 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=5.776 E(kin)=6.028 temperature=0.405 | | Etotal =8.308 grad(E)=0.151 E(BOND)=9.448 E(ANGL)=4.094 | | E(DIHE)=1.367 E(IMPR)=1.714 E(VDW )=26.430 E(ELEC)=32.134 | | E(HARM)=0.000 E(CDIH)=0.934 E(NCS )=0.000 E(NOE )=0.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17406.743 E(kin)=389.339 temperature=26.181 | | Etotal =-17796.082 grad(E)=8.139 E(BOND)=682.285 E(ANGL)=329.842 | | E(DIHE)=2244.501 E(IMPR)=92.009 E(VDW )=1580.439 E(ELEC)=-22754.693 | | E(HARM)=0.000 E(CDIH)=10.833 E(NCS )=0.000 E(NOE )=18.701 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=112.379 E(kin)=28.118 temperature=1.891 | | Etotal =87.813 grad(E)=0.623 E(BOND)=14.864 E(ANGL)=15.949 | | E(DIHE)=1.935 E(IMPR)=3.164 E(VDW )=52.069 E(ELEC)=105.120 | | E(HARM)=0.000 E(CDIH)=1.019 E(NCS )=0.000 E(NOE )=0.994 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695171 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17432.047 E(kin)=359.143 temperature=24.150 | | Etotal =-17791.190 grad(E)=8.202 E(BOND)=680.196 E(ANGL)=341.956 | | E(DIHE)=2243.286 E(IMPR)=95.999 E(VDW )=1528.051 E(ELEC)=-22710.951 | | E(HARM)=0.000 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=19.247 | | E(COUP)=0.000 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)=-17452.013 E(kin)=367.428 temperature=24.707 | | Etotal =-17819.441 grad(E)=7.925 E(BOND)=672.403 E(ANGL)=327.538 | | E(DIHE)=2245.697 E(IMPR)=90.571 E(VDW )=1535.071 E(ELEC)=-22721.942 | | E(HARM)=0.000 E(CDIH)=10.977 E(NCS )=0.000 E(NOE )=20.243 | | 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)=10.230 E(kin)=4.514 temperature=0.304 | | Etotal =12.385 grad(E)=0.109 E(BOND)=9.908 E(ANGL)=5.441 | | E(DIHE)=1.747 E(IMPR)=1.975 E(VDW )=12.689 E(ELEC)=20.087 | | E(HARM)=0.000 E(CDIH)=0.626 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 200 steps ----------------------------- | E(kin)+E(total)=-17418.060 E(kin)=383.862 temperature=25.813 | | Etotal =-17801.922 grad(E)=8.086 E(BOND)=679.815 E(ANGL)=329.266 | | E(DIHE)=2244.800 E(IMPR)=91.650 E(VDW )=1569.097 E(ELEC)=-22746.505 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=19.087 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=99.409 E(kin)=26.231 temperature=1.764 | | Etotal =76.968 grad(E)=0.551 E(BOND)=14.441 E(ANGL)=14.113 | | E(DIHE)=1.960 E(IMPR)=2.978 E(VDW )=49.594 E(ELEC)=92.680 | | E(HARM)=0.000 E(CDIH)=0.939 E(NCS )=0.000 E(NOE )=1.137 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28131 -7.04345 -26.22826 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= 14967 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17791.190 grad(E)=8.202 E(BOND)=680.196 E(ANGL)=341.956 | | E(DIHE)=2243.286 E(IMPR)=95.999 E(VDW )=1528.051 E(ELEC)=-22710.951 | | E(HARM)=0.000 E(CDIH)=11.027 E(NCS )=0.000 E(NOE )=19.247 | | E(COUP)=0.000 E(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 =-17799.247 grad(E)=7.914 E(BOND)=676.456 E(ANGL)=338.333 | | E(DIHE)=2243.258 E(IMPR)=95.195 E(VDW )=1527.927 E(ELEC)=-22710.666 | | E(HARM)=0.000 E(CDIH)=11.010 E(NCS )=0.000 E(NOE )=19.239 | | E(COUP)=0.000 E(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 =-17858.702 grad(E)=5.567 E(BOND)=647.493 E(ANGL)=311.820 | | E(DIHE)=2243.047 E(IMPR)=90.056 E(VDW )=1526.905 E(ELEC)=-22708.104 | | E(HARM)=0.000 E(CDIH)=10.905 E(NCS )=0.000 E(NOE )=19.176 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0001 ----------------------- | Etotal =-17907.105 grad(E)=4.817 E(BOND)=614.678 E(ANGL)=291.760 | | E(DIHE)=2242.827 E(IMPR)=91.203 E(VDW )=1525.346 E(ELEC)=-22702.930 | | E(HARM)=0.000 E(CDIH)=10.954 E(NCS )=0.000 E(NOE )=19.058 | | 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= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-17919.164 grad(E)=7.817 E(BOND)=595.228 E(ANGL)=286.587 | | E(DIHE)=2242.675 E(IMPR)=105.328 E(VDW )=1523.064 E(ELEC)=-22702.278 | | E(HARM)=0.000 E(CDIH)=11.151 E(NCS )=0.000 E(NOE )=19.082 | | 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= 6 ------ stepsize= -0.0001 ----------------------- | Etotal =-17930.642 grad(E)=4.156 E(BOND)=600.863 E(ANGL)=287.906 | | E(DIHE)=2242.710 E(IMPR)=86.345 E(VDW )=1523.949 E(ELEC)=-22702.543 | | E(HARM)=0.000 E(CDIH)=11.059 E(NCS )=0.000 E(NOE )=19.070 | | E(COUP)=0.000 E(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 =-17956.608 grad(E)=2.506 E(BOND)=590.272 E(ANGL)=281.462 | | E(DIHE)=2242.267 E(IMPR)=81.374 E(VDW )=1522.096 E(ELEC)=-22704.386 | | E(HARM)=0.000 E(CDIH)=11.181 E(NCS )=0.000 E(NOE )=19.126 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-17964.467 grad(E)=2.905 E(BOND)=588.093 E(ANGL)=278.677 | | E(DIHE)=2241.914 E(IMPR)=81.885 E(VDW )=1520.547 E(ELEC)=-22706.110 | | E(HARM)=0.000 E(CDIH)=11.339 E(NCS )=0.000 E(NOE )=19.188 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-17970.768 grad(E)=4.834 E(BOND)=586.151 E(ANGL)=275.577 | | E(DIHE)=2241.695 E(IMPR)=87.220 E(VDW )=1518.258 E(ELEC)=-22710.128 | | E(HARM)=0.000 E(CDIH)=11.282 E(NCS )=0.000 E(NOE )=19.176 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-17974.675 grad(E)=2.773 E(BOND)=586.076 E(ANGL)=276.249 | | E(DIHE)=2241.755 E(IMPR)=80.275 E(VDW )=1519.097 E(ELEC)=-22708.590 | | E(HARM)=0.000 E(CDIH)=11.285 E(NCS )=0.000 E(NOE )=19.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-17986.916 grad(E)=2.095 E(BOND)=583.358 E(ANGL)=273.457 | | E(DIHE)=2241.819 E(IMPR)=78.355 E(VDW )=1517.290 E(ELEC)=-22711.531 | | E(HARM)=0.000 E(CDIH)=11.219 E(NCS )=0.000 E(NOE )=19.118 | | E(COUP)=0.000 E(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 =-17988.273 grad(E)=2.781 E(BOND)=583.205 E(ANGL)=272.759 | | E(DIHE)=2241.873 E(IMPR)=79.948 E(VDW )=1516.509 E(ELEC)=-22712.891 | | E(HARM)=0.000 E(CDIH)=11.229 E(NCS )=0.000 E(NOE )=19.095 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18003.532 grad(E)=2.400 E(BOND)=581.524 E(ANGL)=269.196 | | E(DIHE)=2241.607 E(IMPR)=78.379 E(VDW )=1513.534 E(ELEC)=-22717.785 | | E(HARM)=0.000 E(CDIH)=11.007 E(NCS )=0.000 E(NOE )=19.006 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 14 ------ stepsize= 0.0000 ----------------------- | Etotal =-18003.763 grad(E)=2.706 E(BOND)=581.758 E(ANGL)=268.990 | | E(DIHE)=2241.586 E(IMPR)=79.229 E(VDW )=1513.160 E(ELEC)=-22718.463 | | E(HARM)=0.000 E(CDIH)=10.979 E(NCS )=0.000 E(NOE )=18.997 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18014.185 grad(E)=3.139 E(BOND)=582.057 E(ANGL)=266.494 | | E(DIHE)=2241.405 E(IMPR)=81.607 E(VDW )=1509.735 E(ELEC)=-22725.297 | | E(HARM)=0.000 E(CDIH)=10.847 E(NCS )=0.000 E(NOE )=18.967 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-18015.138 grad(E)=2.358 E(BOND)=581.320 E(ANGL)=266.639 | | E(DIHE)=2241.431 E(IMPR)=78.981 E(VDW )=1510.437 E(ELEC)=-22723.770 | | E(HARM)=0.000 E(CDIH)=10.854 E(NCS )=0.000 E(NOE )=18.968 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18027.411 grad(E)=1.805 E(BOND)=581.096 E(ANGL)=264.195 | | E(DIHE)=2241.323 E(IMPR)=77.393 E(VDW )=1508.124 E(ELEC)=-22729.421 | | E(HARM)=0.000 E(CDIH)=10.908 E(NCS )=0.000 E(NOE )=18.970 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-18030.063 grad(E)=2.604 E(BOND)=582.807 E(ANGL)=263.494 | | E(DIHE)=2241.302 E(IMPR)=79.255 E(VDW )=1506.648 E(ELEC)=-22733.520 | | E(HARM)=0.000 E(CDIH)=10.964 E(NCS )=0.000 E(NOE )=18.986 | | E(COUP)=0.000 E(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 =-18043.878 grad(E)=3.090 E(BOND)=584.600 E(ANGL)=263.000 | | E(DIHE)=2240.969 E(IMPR)=80.163 E(VDW )=1503.670 E(ELEC)=-22746.384 | | E(HARM)=0.000 E(CDIH)=11.096 E(NCS )=0.000 E(NOE )=19.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0000 ----------------------- | Etotal =-18043.955 grad(E)=2.870 E(BOND)=584.260 E(ANGL)=262.864 | | E(DIHE)=2240.984 E(IMPR)=79.511 E(VDW )=1503.840 E(ELEC)=-22745.496 | | E(HARM)=0.000 E(CDIH)=11.078 E(NCS )=0.000 E(NOE )=19.004 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-18052.659 grad(E)=3.473 E(BOND)=587.103 E(ANGL)=263.794 | | E(DIHE)=2241.013 E(IMPR)=81.434 E(VDW )=1502.060 E(ELEC)=-22758.143 | | E(HARM)=0.000 E(CDIH)=11.047 E(NCS )=0.000 E(NOE )=19.034 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18054.071 grad(E)=2.404 E(BOND)=585.568 E(ANGL)=263.154 | | E(DIHE)=2240.985 E(IMPR)=78.424 E(VDW )=1502.438 E(ELEC)=-22754.710 | | E(HARM)=0.000 E(CDIH)=11.050 E(NCS )=0.000 E(NOE )=19.021 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18063.437 grad(E)=1.531 E(BOND)=585.959 E(ANGL)=262.084 | | E(DIHE)=2240.925 E(IMPR)=76.323 E(VDW )=1501.816 E(ELEC)=-22760.417 | | E(HARM)=0.000 E(CDIH)=10.846 E(NCS )=0.000 E(NOE )=19.027 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-18064.503 grad(E)=1.946 E(BOND)=587.230 E(ANGL)=262.076 | | E(DIHE)=2240.914 E(IMPR)=76.927 E(VDW )=1501.632 E(ELEC)=-22763.091 | | E(HARM)=0.000 E(CDIH)=10.776 E(NCS )=0.000 E(NOE )=19.034 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 25 ------ stepsize= 0.0002 ----------------------- | Etotal =-18068.243 grad(E)=2.896 E(BOND)=587.762 E(ANGL)=260.687 | | E(DIHE)=2240.896 E(IMPR)=79.082 E(VDW )=1501.010 E(ELEC)=-22767.402 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=19.019 | | E(COUP)=0.000 E(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 =-18069.207 grad(E)=1.899 E(BOND)=587.275 E(ANGL)=260.925 | | E(DIHE)=2240.895 E(IMPR)=76.847 E(VDW )=1501.170 E(ELEC)=-22766.061 | | E(HARM)=0.000 E(CDIH)=10.721 E(NCS )=0.000 E(NOE )=19.022 | | E(COUP)=0.000 E(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 =-18075.312 grad(E)=1.392 E(BOND)=586.396 E(ANGL)=259.497 | | E(DIHE)=2240.935 E(IMPR)=75.826 E(VDW )=1500.901 E(ELEC)=-22768.548 | | E(HARM)=0.000 E(CDIH)=10.702 E(NCS )=0.000 E(NOE )=18.978 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0001 ----------------------- | Etotal =-18076.237 grad(E)=1.899 E(BOND)=586.605 E(ANGL)=259.089 | | E(DIHE)=2240.974 E(IMPR)=76.579 E(VDW )=1500.816 E(ELEC)=-22769.959 | | E(HARM)=0.000 E(CDIH)=10.703 E(NCS )=0.000 E(NOE )=18.956 | | 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= 29 ------ stepsize= 0.0003 ----------------------- | Etotal =-18083.886 grad(E)=1.991 E(BOND)=585.276 E(ANGL)=257.948 | | E(DIHE)=2240.912 E(IMPR)=76.505 E(VDW )=1501.001 E(ELEC)=-22774.958 | | E(HARM)=0.000 E(CDIH)=10.594 E(NCS )=0.000 E(NOE )=18.837 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0000 ----------------------- | Etotal =-18083.946 grad(E)=2.177 E(BOND)=585.283 E(ANGL)=257.935 | | E(DIHE)=2240.909 E(IMPR)=76.918 E(VDW )=1501.040 E(ELEC)=-22775.443 | | E(HARM)=0.000 E(CDIH)=10.586 E(NCS )=0.000 E(NOE )=18.826 | | E(COUP)=0.000 E(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 =-18091.836 grad(E)=1.681 E(BOND)=584.315 E(ANGL)=257.939 | | E(DIHE)=2240.960 E(IMPR)=76.027 E(VDW )=1501.749 E(ELEC)=-22781.947 | | E(HARM)=0.000 E(CDIH)=10.416 E(NCS )=0.000 E(NOE )=18.706 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18091.841 grad(E)=1.720 E(BOND)=584.338 E(ANGL)=257.967 | | E(DIHE)=2240.962 E(IMPR)=76.105 E(VDW )=1501.772 E(ELEC)=-22782.101 | | E(HARM)=0.000 E(CDIH)=10.412 E(NCS )=0.000 E(NOE )=18.704 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-18097.671 grad(E)=1.204 E(BOND)=583.226 E(ANGL)=257.576 | | E(DIHE)=2241.370 E(IMPR)=75.104 E(VDW )=1502.352 E(ELEC)=-22786.383 | | E(HARM)=0.000 E(CDIH)=10.404 E(NCS )=0.000 E(NOE )=18.679 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18097.873 grad(E)=1.423 E(BOND)=583.303 E(ANGL)=257.663 | | E(DIHE)=2241.468 E(IMPR)=75.435 E(VDW )=1502.512 E(ELEC)=-22787.341 | | E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=18.676 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= 0.0003 ----------------------- | Etotal =-18102.032 grad(E)=1.613 E(BOND)=582.239 E(ANGL)=256.524 | | E(DIHE)=2241.271 E(IMPR)=75.554 E(VDW )=1503.462 E(ELEC)=-22790.252 | | E(HARM)=0.000 E(CDIH)=10.509 E(NCS )=0.000 E(NOE )=18.661 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-18102.032 grad(E)=1.625 E(BOND)=582.238 E(ANGL)=256.521 | | E(DIHE)=2241.270 E(IMPR)=75.574 E(VDW )=1503.470 E(ELEC)=-22790.274 | | E(HARM)=0.000 E(CDIH)=10.510 E(NCS )=0.000 E(NOE )=18.661 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-18105.852 grad(E)=1.802 E(BOND)=581.817 E(ANGL)=255.709 | | E(DIHE)=2241.043 E(IMPR)=75.974 E(VDW )=1504.866 E(ELEC)=-22794.436 | | E(HARM)=0.000 E(CDIH)=10.552 E(NCS )=0.000 E(NOE )=18.622 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18105.878 grad(E)=1.663 E(BOND)=581.801 E(ANGL)=255.735 | | E(DIHE)=2241.059 E(IMPR)=75.724 E(VDW )=1504.755 E(ELEC)=-22794.124 | | E(HARM)=0.000 E(CDIH)=10.548 E(NCS )=0.000 E(NOE )=18.625 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0002 ----------------------- | Etotal =-18111.390 grad(E)=1.180 E(BOND)=581.763 E(ANGL)=254.922 | | E(DIHE)=2241.042 E(IMPR)=75.048 E(VDW )=1506.257 E(ELEC)=-22799.487 | | E(HARM)=0.000 E(CDIH)=10.497 E(NCS )=0.000 E(NOE )=18.569 | | 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= 40 ------ stepsize= 0.0001 ----------------------- | Etotal =-18112.663 grad(E)=1.648 E(BOND)=582.640 E(ANGL)=254.965 | | E(DIHE)=2241.050 E(IMPR)=75.725 E(VDW )=1507.521 E(ELEC)=-22803.566 | | E(HARM)=0.000 E(CDIH)=10.469 E(NCS )=0.000 E(NOE )=18.533 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18113.689 grad(E)=3.477 E(BOND)=584.767 E(ANGL)=254.577 | | E(DIHE)=2241.323 E(IMPR)=80.280 E(VDW )=1510.851 E(ELEC)=-22814.623 | | E(HARM)=0.000 E(CDIH)=10.614 E(NCS )=0.000 E(NOE )=18.522 | | E(COUP)=0.000 E(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= -0.0002 ----------------------- | Etotal =-18116.274 grad(E)=1.726 E(BOND)=583.380 E(ANGL)=254.481 | | E(DIHE)=2241.186 E(IMPR)=75.933 E(VDW )=1509.256 E(ELEC)=-22809.567 | | E(HARM)=0.000 E(CDIH)=10.536 E(NCS )=0.000 E(NOE )=18.523 | | 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= 43 ------ stepsize= 0.0002 ----------------------- | Etotal =-18121.082 grad(E)=1.109 E(BOND)=583.998 E(ANGL)=254.002 | | E(DIHE)=2241.274 E(IMPR)=75.434 E(VDW )=1511.011 E(ELEC)=-22816.056 | | E(HARM)=0.000 E(CDIH)=10.697 E(NCS )=0.000 E(NOE )=18.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0001 ----------------------- | Etotal =-18121.676 grad(E)=1.421 E(BOND)=584.886 E(ANGL)=254.095 | | E(DIHE)=2241.332 E(IMPR)=75.960 E(VDW )=1511.946 E(ELEC)=-22819.265 | | E(HARM)=0.000 E(CDIH)=10.789 E(NCS )=0.000 E(NOE )=18.580 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 45 ------ stepsize= 0.0002 ----------------------- | Etotal =-18125.177 grad(E)=1.603 E(BOND)=584.696 E(ANGL)=253.364 | | E(DIHE)=2241.171 E(IMPR)=76.424 E(VDW )=1513.863 E(ELEC)=-22824.136 | | E(HARM)=0.000 E(CDIH)=10.792 E(NCS )=0.000 E(NOE )=18.649 | | 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= 46 ------ stepsize= 0.0000 ----------------------- | Etotal =-18125.184 grad(E)=1.535 E(BOND)=584.674 E(ANGL)=253.378 | | E(DIHE)=2241.177 E(IMPR)=76.305 E(VDW )=1513.779 E(ELEC)=-22823.935 | | E(HARM)=0.000 E(CDIH)=10.792 E(NCS )=0.000 E(NOE )=18.646 | | 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= 47 ------ stepsize= 0.0002 ----------------------- | Etotal =-18129.247 grad(E)=1.131 E(BOND)=584.068 E(ANGL)=252.934 | | E(DIHE)=2241.155 E(IMPR)=75.156 E(VDW )=1515.626 E(ELEC)=-22827.592 | | E(HARM)=0.000 E(CDIH)=10.691 E(NCS )=0.000 E(NOE )=18.715 | | 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= 48 ------ stepsize= 0.0000 ----------------------- | Etotal =-18129.351 grad(E)=1.312 E(BOND)=584.140 E(ANGL)=252.969 | | E(DIHE)=2241.156 E(IMPR)=75.259 E(VDW )=1515.992 E(ELEC)=-22828.274 | | E(HARM)=0.000 E(CDIH)=10.678 E(NCS )=0.000 E(NOE )=18.729 | | E(COUP)=0.000 E(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 =-18132.763 grad(E)=1.227 E(BOND)=584.437 E(ANGL)=252.850 | | E(DIHE)=2241.157 E(IMPR)=74.796 E(VDW )=1517.750 E(ELEC)=-22833.107 | | E(HARM)=0.000 E(CDIH)=10.565 E(NCS )=0.000 E(NOE )=18.788 | | E(COUP)=0.000 E(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 =-18132.814 grad(E)=1.386 E(BOND)=584.579 E(ANGL)=252.896 | | E(DIHE)=2241.164 E(IMPR)=74.969 E(VDW )=1518.007 E(ELEC)=-22833.778 | | E(HARM)=0.000 E(CDIH)=10.552 E(NCS )=0.000 E(NOE )=18.797 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18135.427 grad(E)=1.640 E(BOND)=585.730 E(ANGL)=253.106 | | E(DIHE)=2241.284 E(IMPR)=74.972 E(VDW )=1520.078 E(ELEC)=-22840.052 | | E(HARM)=0.000 E(CDIH)=10.601 E(NCS )=0.000 E(NOE )=18.854 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18135.595 grad(E)=1.287 E(BOND)=585.374 E(ANGL)=252.978 | | E(DIHE)=2241.257 E(IMPR)=74.528 E(VDW )=1519.654 E(ELEC)=-22838.817 | | E(HARM)=0.000 E(CDIH)=10.587 E(NCS )=0.000 E(NOE )=18.842 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 53 ------ stepsize= 0.0002 ----------------------- | Etotal =-18138.737 grad(E)=1.016 E(BOND)=585.322 E(ANGL)=252.674 | | E(DIHE)=2241.137 E(IMPR)=74.128 E(VDW )=1521.048 E(ELEC)=-22842.590 | | E(HARM)=0.000 E(CDIH)=10.672 E(NCS )=0.000 E(NOE )=18.872 | | E(COUP)=0.000 E(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 =-18139.072 grad(E)=1.355 E(BOND)=585.549 E(ANGL)=252.712 | | E(DIHE)=2241.103 E(IMPR)=74.538 E(VDW )=1521.708 E(ELEC)=-22844.283 | | E(HARM)=0.000 E(CDIH)=10.715 E(NCS )=0.000 E(NOE )=18.887 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 55 ------ stepsize= 0.0003 ----------------------- | Etotal =-18141.755 grad(E)=1.752 E(BOND)=584.586 E(ANGL)=252.437 | | E(DIHE)=2240.957 E(IMPR)=75.273 E(VDW )=1523.746 E(ELEC)=-22848.384 | | E(HARM)=0.000 E(CDIH)=10.702 E(NCS )=0.000 E(NOE )=18.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 56 ------ stepsize= 0.0000 ----------------------- | Etotal =-18141.902 grad(E)=1.404 E(BOND)=584.634 E(ANGL)=252.405 | | E(DIHE)=2240.979 E(IMPR)=74.732 E(VDW )=1523.351 E(ELEC)=-22847.624 | | E(HARM)=0.000 E(CDIH)=10.702 E(NCS )=0.000 E(NOE )=18.919 | | E(COUP)=0.000 E(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 =-18144.547 grad(E)=1.127 E(BOND)=583.247 E(ANGL)=252.275 | | E(DIHE)=2241.085 E(IMPR)=74.504 E(VDW )=1525.008 E(ELEC)=-22850.173 | | E(HARM)=0.000 E(CDIH)=10.580 E(NCS )=0.000 E(NOE )=18.926 | | 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= 58 ------ stepsize= 0.0000 ----------------------- | Etotal =-18144.559 grad(E)=1.054 E(BOND)=583.295 E(ANGL)=252.258 | | E(DIHE)=2241.075 E(IMPR)=74.415 E(VDW )=1524.901 E(ELEC)=-22850.016 | | E(HARM)=0.000 E(CDIH)=10.587 E(NCS )=0.000 E(NOE )=18.925 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18146.714 grad(E)=0.721 E(BOND)=582.683 E(ANGL)=252.238 | | E(DIHE)=2241.058 E(IMPR)=74.092 E(VDW )=1525.806 E(ELEC)=-22852.011 | | E(HARM)=0.000 E(CDIH)=10.527 E(NCS )=0.000 E(NOE )=18.894 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18147.240 grad(E)=0.985 E(BOND)=582.583 E(ANGL)=252.467 | | E(DIHE)=2241.062 E(IMPR)=74.318 E(VDW )=1526.557 E(ELEC)=-22853.594 | | E(HARM)=0.000 E(CDIH)=10.494 E(NCS )=0.000 E(NOE )=18.872 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18148.912 grad(E)=1.470 E(BOND)=583.293 E(ANGL)=253.108 | | E(DIHE)=2240.988 E(IMPR)=74.772 E(VDW )=1528.332 E(ELEC)=-22858.828 | | E(HARM)=0.000 E(CDIH)=10.636 E(NCS )=0.000 E(NOE )=18.786 | | E(COUP)=0.000 E(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 =-18149.063 grad(E)=1.120 E(BOND)=583.036 E(ANGL)=252.902 | | E(DIHE)=2241.002 E(IMPR)=74.325 E(VDW )=1527.925 E(ELEC)=-22857.660 | | E(HARM)=0.000 E(CDIH)=10.602 E(NCS )=0.000 E(NOE )=18.804 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18151.245 grad(E)=0.880 E(BOND)=583.884 E(ANGL)=253.310 | | E(DIHE)=2241.014 E(IMPR)=73.706 E(VDW )=1529.535 E(ELEC)=-22862.154 | | E(HARM)=0.000 E(CDIH)=10.726 E(NCS )=0.000 E(NOE )=18.733 | | 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= 64 ------ stepsize= 0.0000 ----------------------- | Etotal =-18151.333 grad(E)=1.061 E(BOND)=584.205 E(ANGL)=253.486 | | E(DIHE)=2241.022 E(IMPR)=73.792 E(VDW )=1529.943 E(ELEC)=-22863.259 | | E(HARM)=0.000 E(CDIH)=10.761 E(NCS )=0.000 E(NOE )=18.716 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18153.490 grad(E)=1.188 E(BOND)=584.667 E(ANGL)=253.210 | | E(DIHE)=2241.036 E(IMPR)=73.791 E(VDW )=1531.815 E(ELEC)=-22867.341 | | E(HARM)=0.000 E(CDIH)=10.683 E(NCS )=0.000 E(NOE )=18.648 | | 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= 66 ------ stepsize= 0.0000 ----------------------- | Etotal =-18153.498 grad(E)=1.260 E(BOND)=584.720 E(ANGL)=253.210 | | E(DIHE)=2241.038 E(IMPR)=73.871 E(VDW )=1531.935 E(ELEC)=-22867.595 | | E(HARM)=0.000 E(CDIH)=10.678 E(NCS )=0.000 E(NOE )=18.644 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18155.712 grad(E)=0.980 E(BOND)=585.061 E(ANGL)=252.600 | | E(DIHE)=2241.055 E(IMPR)=73.670 E(VDW )=1534.117 E(ELEC)=-22871.316 | | E(HARM)=0.000 E(CDIH)=10.528 E(NCS )=0.000 E(NOE )=18.573 | | 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= 68 ------ stepsize= 0.0000 ----------------------- | Etotal =-18155.713 grad(E)=1.003 E(BOND)=585.080 E(ANGL)=252.594 | | E(DIHE)=2241.056 E(IMPR)=73.695 E(VDW )=1534.170 E(ELEC)=-22871.403 | | E(HARM)=0.000 E(CDIH)=10.524 E(NCS )=0.000 E(NOE )=18.572 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18157.518 grad(E)=0.834 E(BOND)=585.127 E(ANGL)=252.003 | | E(DIHE)=2241.088 E(IMPR)=73.622 E(VDW )=1535.740 E(ELEC)=-22874.117 | | E(HARM)=0.000 E(CDIH)=10.509 E(NCS )=0.000 E(NOE )=18.510 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18157.683 grad(E)=1.099 E(BOND)=585.285 E(ANGL)=251.847 | | E(DIHE)=2241.107 E(IMPR)=73.914 E(VDW )=1536.393 E(ELEC)=-22875.218 | | E(HARM)=0.000 E(CDIH)=10.504 E(NCS )=0.000 E(NOE )=18.487 | | E(COUP)=0.000 E(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 =-18159.106 grad(E)=1.293 E(BOND)=585.928 E(ANGL)=251.548 | | E(DIHE)=2241.132 E(IMPR)=74.232 E(VDW )=1538.899 E(ELEC)=-22879.816 | | E(HARM)=0.000 E(CDIH)=10.589 E(NCS )=0.000 E(NOE )=18.381 | | E(COUP)=0.000 E(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 =-18159.225 grad(E)=0.984 E(BOND)=585.712 E(ANGL)=251.566 | | E(DIHE)=2241.125 E(IMPR)=73.873 E(VDW )=1538.346 E(ELEC)=-22878.818 | | E(HARM)=0.000 E(CDIH)=10.569 E(NCS )=0.000 E(NOE )=18.403 | | E(COUP)=0.000 E(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 =-18160.961 grad(E)=0.664 E(BOND)=585.981 E(ANGL)=251.465 | | E(DIHE)=2241.098 E(IMPR)=73.750 E(VDW )=1539.962 E(ELEC)=-22882.164 | | E(HARM)=0.000 E(CDIH)=10.627 E(NCS )=0.000 E(NOE )=18.319 | | 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= 74 ------ stepsize= 0.0001 ----------------------- | Etotal =-18161.305 grad(E)=0.893 E(BOND)=586.389 E(ANGL)=251.551 | | E(DIHE)=2241.095 E(IMPR)=74.084 E(VDW )=1541.099 E(ELEC)=-22884.458 | | E(HARM)=0.000 E(CDIH)=10.671 E(NCS )=0.000 E(NOE )=18.263 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0003 ----------------------- | Etotal =-18163.395 grad(E)=0.713 E(BOND)=586.411 E(ANGL)=251.153 | | E(DIHE)=2240.999 E(IMPR)=74.105 E(VDW )=1543.482 E(ELEC)=-22888.316 | | E(HARM)=0.000 E(CDIH)=10.633 E(NCS )=0.000 E(NOE )=18.138 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 76 ------ stepsize= 0.0001 ----------------------- | Etotal =-18163.500 grad(E)=0.877 E(BOND)=586.567 E(ANGL)=251.135 | | E(DIHE)=2240.977 E(IMPR)=74.316 E(VDW )=1544.166 E(ELEC)=-22889.393 | | E(HARM)=0.000 E(CDIH)=10.627 E(NCS )=0.000 E(NOE )=18.104 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18164.892 grad(E)=1.382 E(BOND)=585.780 E(ANGL)=250.027 | | E(DIHE)=2240.986 E(IMPR)=74.854 E(VDW )=1547.217 E(ELEC)=-22892.428 | | E(HARM)=0.000 E(CDIH)=10.705 E(NCS )=0.000 E(NOE )=17.969 | | E(COUP)=0.000 E(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 =-18165.078 grad(E)=1.003 E(BOND)=585.870 E(ANGL)=250.228 | | E(DIHE)=2240.981 E(IMPR)=74.391 E(VDW )=1546.422 E(ELEC)=-22891.654 | | E(HARM)=0.000 E(CDIH)=10.682 E(NCS )=0.000 E(NOE )=18.003 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18166.620 grad(E)=0.837 E(BOND)=585.390 E(ANGL)=249.621 | | E(DIHE)=2241.030 E(IMPR)=74.180 E(VDW )=1548.783 E(ELEC)=-22894.301 | | E(HARM)=0.000 E(CDIH)=10.765 E(NCS )=0.000 E(NOE )=17.912 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 80 ------ stepsize= 0.0000 ----------------------- | Etotal =-18166.621 grad(E)=0.818 E(BOND)=585.392 E(ANGL)=249.629 | | E(DIHE)=2241.029 E(IMPR)=74.165 E(VDW )=1548.728 E(ELEC)=-22894.242 | | E(HARM)=0.000 E(CDIH)=10.763 E(NCS )=0.000 E(NOE )=17.914 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18167.892 grad(E)=0.761 E(BOND)=585.293 E(ANGL)=249.711 | | E(DIHE)=2241.071 E(IMPR)=73.924 E(VDW )=1550.294 E(ELEC)=-22896.782 | | E(HARM)=0.000 E(CDIH)=10.735 E(NCS )=0.000 E(NOE )=17.863 | | 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= 82 ------ stepsize= 0.0001 ----------------------- | Etotal =-18167.968 grad(E)=0.965 E(BOND)=585.335 E(ANGL)=249.783 | | E(DIHE)=2241.085 E(IMPR)=74.037 E(VDW )=1550.788 E(ELEC)=-22897.571 | | E(HARM)=0.000 E(CDIH)=10.728 E(NCS )=0.000 E(NOE )=17.847 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18169.122 grad(E)=0.889 E(BOND)=585.770 E(ANGL)=250.157 | | E(DIHE)=2241.085 E(IMPR)=73.768 E(VDW )=1552.872 E(ELEC)=-22901.235 | | E(HARM)=0.000 E(CDIH)=10.654 E(NCS )=0.000 E(NOE )=17.808 | | 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= 84 ------ stepsize= 0.0000 ----------------------- | Etotal =-18169.146 grad(E)=0.768 E(BOND)=585.682 E(ANGL)=250.087 | | E(DIHE)=2241.084 E(IMPR)=73.696 E(VDW )=1552.608 E(ELEC)=-22900.778 | | E(HARM)=0.000 E(CDIH)=10.663 E(NCS )=0.000 E(NOE )=17.813 | | 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= 85 ------ stepsize= 0.0002 ----------------------- | Etotal =-18170.226 grad(E)=0.610 E(BOND)=585.766 E(ANGL)=249.923 | | E(DIHE)=2241.084 E(IMPR)=73.580 E(VDW )=1553.765 E(ELEC)=-22902.822 | | E(HARM)=0.000 E(CDIH)=10.651 E(NCS )=0.000 E(NOE )=17.827 | | E(COUP)=0.000 E(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 =-18170.500 grad(E)=0.913 E(BOND)=585.989 E(ANGL)=249.883 | | E(DIHE)=2241.088 E(IMPR)=73.820 E(VDW )=1554.727 E(ELEC)=-22904.492 | | E(HARM)=0.000 E(CDIH)=10.645 E(NCS )=0.000 E(NOE )=17.841 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 87 ------ stepsize= 0.0002 ----------------------- | Etotal =-18171.653 grad(E)=0.981 E(BOND)=586.204 E(ANGL)=249.422 | | E(DIHE)=2241.158 E(IMPR)=73.753 E(VDW )=1556.889 E(ELEC)=-22907.712 | | E(HARM)=0.000 E(CDIH)=10.739 E(NCS )=0.000 E(NOE )=17.894 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18171.679 grad(E)=0.846 E(BOND)=586.144 E(ANGL)=249.458 | | E(DIHE)=2241.148 E(IMPR)=73.650 E(VDW )=1556.606 E(ELEC)=-22907.297 | | E(HARM)=0.000 E(CDIH)=10.726 E(NCS )=0.000 E(NOE )=17.887 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0002 ----------------------- | Etotal =-18172.992 grad(E)=0.615 E(BOND)=586.242 E(ANGL)=249.132 | | E(DIHE)=2241.109 E(IMPR)=73.339 E(VDW )=1558.309 E(ELEC)=-22909.875 | | E(HARM)=0.000 E(CDIH)=10.824 E(NCS )=0.000 E(NOE )=17.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 90 ------ stepsize= 0.0001 ----------------------- | Etotal =-18173.126 grad(E)=0.803 E(BOND)=586.388 E(ANGL)=249.059 | | E(DIHE)=2241.095 E(IMPR)=73.450 E(VDW )=1559.068 E(ELEC)=-22911.000 | | E(HARM)=0.000 E(CDIH)=10.869 E(NCS )=0.000 E(NOE )=17.946 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0003 ----------------------- | Etotal =-18174.503 grad(E)=0.784 E(BOND)=587.124 E(ANGL)=249.407 | | E(DIHE)=2240.851 E(IMPR)=73.376 E(VDW )=1561.332 E(ELEC)=-22915.392 | | E(HARM)=0.000 E(CDIH)=10.812 E(NCS )=0.000 E(NOE )=17.986 | | E(COUP)=0.000 E(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 =-18174.507 grad(E)=0.828 E(BOND)=587.186 E(ANGL)=249.439 | | E(DIHE)=2240.838 E(IMPR)=73.413 E(VDW )=1561.465 E(ELEC)=-22915.646 | | E(HARM)=0.000 E(CDIH)=10.809 E(NCS )=0.000 E(NOE )=17.989 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 93 ------ stepsize= 0.0003 ----------------------- | Etotal =-18175.326 grad(E)=1.214 E(BOND)=588.263 E(ANGL)=250.036 | | E(DIHE)=2240.724 E(IMPR)=73.806 E(VDW )=1564.021 E(ELEC)=-22920.840 | | E(HARM)=0.000 E(CDIH)=10.626 E(NCS )=0.000 E(NOE )=18.039 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-18175.489 grad(E)=0.828 E(BOND)=587.887 E(ANGL)=249.817 | | E(DIHE)=2240.755 E(IMPR)=73.417 E(VDW )=1563.273 E(ELEC)=-22919.338 | | E(HARM)=0.000 E(CDIH)=10.677 E(NCS )=0.000 E(NOE )=18.024 | | E(COUP)=0.000 E(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 =-18176.674 grad(E)=0.624 E(BOND)=588.450 E(ANGL)=250.111 | | E(DIHE)=2240.715 E(IMPR)=73.278 E(VDW )=1565.135 E(ELEC)=-22923.014 | | E(HARM)=0.000 E(CDIH)=10.582 E(NCS )=0.000 E(NOE )=18.069 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= 0.0001 ----------------------- | Etotal =-18176.729 grad(E)=0.758 E(BOND)=588.672 E(ANGL)=250.232 | | E(DIHE)=2240.706 E(IMPR)=73.374 E(VDW )=1565.640 E(ELEC)=-22923.994 | | E(HARM)=0.000 E(CDIH)=10.559 E(NCS )=0.000 E(NOE )=18.082 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18177.714 grad(E)=0.933 E(BOND)=588.514 E(ANGL)=249.884 | | E(DIHE)=2240.588 E(IMPR)=73.539 E(VDW )=1567.813 E(ELEC)=-22926.814 | | E(HARM)=0.000 E(CDIH)=10.640 E(NCS )=0.000 E(NOE )=18.122 | | 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= 98 ------ stepsize= 0.0000 ----------------------- | Etotal =-18177.717 grad(E)=0.883 E(BOND)=588.513 E(ANGL)=249.896 | | E(DIHE)=2240.594 E(IMPR)=73.493 E(VDW )=1567.697 E(ELEC)=-22926.666 | | E(HARM)=0.000 E(CDIH)=10.635 E(NCS )=0.000 E(NOE )=18.120 | | 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= 99 ------ stepsize= 0.0002 ----------------------- | Etotal =-18178.916 grad(E)=0.637 E(BOND)=588.121 E(ANGL)=249.389 | | E(DIHE)=2240.454 E(IMPR)=73.391 E(VDW )=1569.852 E(ELEC)=-22929.040 | | E(HARM)=0.000 E(CDIH)=10.768 E(NCS )=0.000 E(NOE )=18.149 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18178.973 grad(E)=0.773 E(BOND)=588.076 E(ANGL)=249.296 | | E(DIHE)=2240.418 E(IMPR)=73.512 E(VDW )=1570.443 E(ELEC)=-22929.681 | | E(HARM)=0.000 E(CDIH)=10.806 E(NCS )=0.000 E(NOE )=18.157 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18180.076 grad(E)=0.736 E(BOND)=587.880 E(ANGL)=249.122 | | E(DIHE)=2240.317 E(IMPR)=73.562 E(VDW )=1572.689 E(ELEC)=-22932.629 | | E(HARM)=0.000 E(CDIH)=10.808 E(NCS )=0.000 E(NOE )=18.174 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18180.100 grad(E)=0.851 E(BOND)=587.880 E(ANGL)=249.116 | | E(DIHE)=2240.301 E(IMPR)=73.670 E(VDW )=1573.076 E(ELEC)=-22933.130 | | E(HARM)=0.000 E(CDIH)=10.810 E(NCS )=0.000 E(NOE )=18.177 | | 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= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18181.247 grad(E)=0.658 E(BOND)=588.013 E(ANGL)=249.177 | | E(DIHE)=2240.440 E(IMPR)=73.567 E(VDW )=1575.752 E(ELEC)=-22937.125 | | E(HARM)=0.000 E(CDIH)=10.742 E(NCS )=0.000 E(NOE )=18.186 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18181.248 grad(E)=0.670 E(BOND)=588.021 E(ANGL)=249.182 | | E(DIHE)=2240.443 E(IMPR)=73.577 E(VDW )=1575.804 E(ELEC)=-22937.202 | | E(HARM)=0.000 E(CDIH)=10.741 E(NCS )=0.000 E(NOE )=18.187 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18182.258 grad(E)=0.471 E(BOND)=587.928 E(ANGL)=249.300 | | E(DIHE)=2240.672 E(IMPR)=73.272 E(VDW )=1577.512 E(ELEC)=-22939.840 | | E(HARM)=0.000 E(CDIH)=10.720 E(NCS )=0.000 E(NOE )=18.177 | | 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= 106 ------ stepsize= 0.0002 ----------------------- | Etotal =-18182.481 grad(E)=0.651 E(BOND)=588.027 E(ANGL)=249.489 | | E(DIHE)=2240.848 E(IMPR)=73.269 E(VDW )=1578.791 E(ELEC)=-22941.787 | | E(HARM)=0.000 E(CDIH)=10.711 E(NCS )=0.000 E(NOE )=18.172 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18183.426 grad(E)=0.910 E(BOND)=587.449 E(ANGL)=249.427 | | E(DIHE)=2240.842 E(IMPR)=73.343 E(VDW )=1581.544 E(ELEC)=-22944.815 | | E(HARM)=0.000 E(CDIH)=10.673 E(NCS )=0.000 E(NOE )=18.112 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-18183.461 grad(E)=0.757 E(BOND)=587.499 E(ANGL)=249.407 | | E(DIHE)=2240.841 E(IMPR)=73.225 E(VDW )=1581.098 E(ELEC)=-22944.331 | | E(HARM)=0.000 E(CDIH)=10.678 E(NCS )=0.000 E(NOE )=18.121 | | 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= 109 ------ stepsize= 0.0002 ----------------------- | Etotal =-18184.194 grad(E)=0.915 E(BOND)=587.066 E(ANGL)=249.373 | | E(DIHE)=2240.851 E(IMPR)=73.298 E(VDW )=1583.352 E(ELEC)=-22946.799 | | E(HARM)=0.000 E(CDIH)=10.604 E(NCS )=0.000 E(NOE )=18.061 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0000 ----------------------- | Etotal =-18184.244 grad(E)=0.715 E(BOND)=587.120 E(ANGL)=249.356 | | E(DIHE)=2240.848 E(IMPR)=73.150 E(VDW )=1582.895 E(ELEC)=-22946.304 | | E(HARM)=0.000 E(CDIH)=10.618 E(NCS )=0.000 E(NOE )=18.073 | | 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= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18185.202 grad(E)=0.480 E(BOND)=587.131 E(ANGL)=249.217 | | E(DIHE)=2240.870 E(IMPR)=73.108 E(VDW )=1584.439 E(ELEC)=-22948.561 | | E(HARM)=0.000 E(CDIH)=10.560 E(NCS )=0.000 E(NOE )=18.033 | | E(COUP)=0.000 E(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 =-18185.359 grad(E)=0.636 E(BOND)=587.262 E(ANGL)=249.209 | | E(DIHE)=2240.889 E(IMPR)=73.278 E(VDW )=1585.374 E(ELEC)=-22949.908 | | E(HARM)=0.000 E(CDIH)=10.528 E(NCS )=0.000 E(NOE )=18.010 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18186.348 grad(E)=0.720 E(BOND)=588.048 E(ANGL)=249.162 | | E(DIHE)=2240.856 E(IMPR)=73.522 E(VDW )=1587.207 E(ELEC)=-22953.675 | | E(HARM)=0.000 E(CDIH)=10.563 E(NCS )=0.000 E(NOE )=17.969 | | E(COUP)=0.000 E(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 =-18186.363 grad(E)=0.816 E(BOND)=588.189 E(ANGL)=249.176 | | E(DIHE)=2240.852 E(IMPR)=73.620 E(VDW )=1587.464 E(ELEC)=-22954.197 | | E(HARM)=0.000 E(CDIH)=10.569 E(NCS )=0.000 E(NOE )=17.963 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 115 ------ stepsize= 0.0002 ----------------------- | Etotal =-18187.086 grad(E)=0.915 E(BOND)=589.278 E(ANGL)=249.416 | | E(DIHE)=2240.762 E(IMPR)=73.817 E(VDW )=1589.565 E(ELEC)=-22958.473 | | E(HARM)=0.000 E(CDIH)=10.621 E(NCS )=0.000 E(NOE )=17.928 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-18187.147 grad(E)=0.693 E(BOND)=589.001 E(ANGL)=249.341 | | E(DIHE)=2240.780 E(IMPR)=73.624 E(VDW )=1589.102 E(ELEC)=-22957.541 | | E(HARM)=0.000 E(CDIH)=10.609 E(NCS )=0.000 E(NOE )=17.936 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18187.967 grad(E)=0.516 E(BOND)=589.101 E(ANGL)=249.369 | | E(DIHE)=2240.714 E(IMPR)=73.504 E(VDW )=1590.227 E(ELEC)=-22959.387 | | E(HARM)=0.000 E(CDIH)=10.587 E(NCS )=0.000 E(NOE )=17.918 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 118 ------ stepsize= 0.0001 ----------------------- | Etotal =-18188.168 grad(E)=0.745 E(BOND)=589.300 E(ANGL)=249.473 | | E(DIHE)=2240.663 E(IMPR)=73.637 E(VDW )=1591.134 E(ELEC)=-22960.855 | | E(HARM)=0.000 E(CDIH)=10.575 E(NCS )=0.000 E(NOE )=17.905 | | 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= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18188.858 grad(E)=0.879 E(BOND)=589.316 E(ANGL)=249.550 | | E(DIHE)=2240.658 E(IMPR)=73.536 E(VDW )=1593.190 E(ELEC)=-22963.483 | | E(HARM)=0.000 E(CDIH)=10.511 E(NCS )=0.000 E(NOE )=17.863 | | 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= 120 ------ stepsize= -0.0001 ----------------------- | Etotal =-18188.939 grad(E)=0.639 E(BOND)=589.269 E(ANGL)=249.502 | | E(DIHE)=2240.658 E(IMPR)=73.393 E(VDW )=1592.683 E(ELEC)=-22962.842 | | E(HARM)=0.000 E(CDIH)=10.526 E(NCS )=0.000 E(NOE )=17.873 | | E(COUP)=0.000 E(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 =-18189.780 grad(E)=0.450 E(BOND)=589.234 E(ANGL)=249.311 | | E(DIHE)=2240.734 E(IMPR)=73.318 E(VDW )=1593.804 E(ELEC)=-22964.502 | | E(HARM)=0.000 E(CDIH)=10.486 E(NCS )=0.000 E(NOE )=17.835 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18190.043 grad(E)=0.632 E(BOND)=589.393 E(ANGL)=249.241 | | E(DIHE)=2240.810 E(IMPR)=73.446 E(VDW )=1594.888 E(ELEC)=-22966.078 | | E(HARM)=0.000 E(CDIH)=10.457 E(NCS )=0.000 E(NOE )=17.799 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18190.577 grad(E)=1.213 E(BOND)=590.058 E(ANGL)=249.195 | | E(DIHE)=2240.971 E(IMPR)=73.972 E(VDW )=1597.076 E(ELEC)=-22969.983 | | E(HARM)=0.000 E(CDIH)=10.419 E(NCS )=0.000 E(NOE )=17.715 | | 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= 124 ------ stepsize= -0.0001 ----------------------- | Etotal =-18190.763 grad(E)=0.775 E(BOND)=589.772 E(ANGL)=249.166 | | E(DIHE)=2240.915 E(IMPR)=73.548 E(VDW )=1596.333 E(ELEC)=-22968.671 | | E(HARM)=0.000 E(CDIH)=10.431 E(NCS )=0.000 E(NOE )=17.743 | | E(COUP)=0.000 E(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 =-18191.623 grad(E)=0.535 E(BOND)=590.245 E(ANGL)=249.176 | | E(DIHE)=2240.890 E(IMPR)=73.472 E(VDW )=1597.827 E(ELEC)=-22971.341 | | E(HARM)=0.000 E(CDIH)=10.417 E(NCS )=0.000 E(NOE )=17.691 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 126 ------ stepsize= 0.0000 ----------------------- | Etotal =-18191.656 grad(E)=0.636 E(BOND)=590.401 E(ANGL)=249.207 | | E(DIHE)=2240.885 E(IMPR)=73.545 E(VDW )=1598.187 E(ELEC)=-22971.977 | | E(HARM)=0.000 E(CDIH)=10.415 E(NCS )=0.000 E(NOE )=17.679 | | E(COUP)=0.000 E(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 =-18192.403 grad(E)=0.555 E(BOND)=590.233 E(ANGL)=248.935 | | E(DIHE)=2240.765 E(IMPR)=73.514 E(VDW )=1599.545 E(ELEC)=-22973.462 | | E(HARM)=0.000 E(CDIH)=10.420 E(NCS )=0.000 E(NOE )=17.647 | | 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= 128 ------ stepsize= 0.0001 ----------------------- | Etotal =-18192.449 grad(E)=0.702 E(BOND)=590.219 E(ANGL)=248.875 | | E(DIHE)=2240.728 E(IMPR)=73.622 E(VDW )=1599.979 E(ELEC)=-22973.931 | | E(HARM)=0.000 E(CDIH)=10.423 E(NCS )=0.000 E(NOE )=17.637 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 129 ------ stepsize= 0.0002 ----------------------- | Etotal =-18193.136 grad(E)=0.729 E(BOND)=589.704 E(ANGL)=248.584 | | E(DIHE)=2240.689 E(IMPR)=73.586 E(VDW )=1601.767 E(ELEC)=-22975.493 | | E(HARM)=0.000 E(CDIH)=10.423 E(NCS )=0.000 E(NOE )=17.603 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18193.149 grad(E)=0.638 E(BOND)=589.746 E(ANGL)=248.606 | | E(DIHE)=2240.693 E(IMPR)=73.533 E(VDW )=1601.555 E(ELEC)=-22975.311 | | E(HARM)=0.000 E(CDIH)=10.422 E(NCS )=0.000 E(NOE )=17.607 | | E(COUP)=0.000 E(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 =-18193.847 grad(E)=0.490 E(BOND)=589.386 E(ANGL)=248.625 | | E(DIHE)=2240.694 E(IMPR)=73.372 E(VDW )=1602.866 E(ELEC)=-22976.775 | | E(HARM)=0.000 E(CDIH)=10.398 E(NCS )=0.000 E(NOE )=17.587 | | 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= 132 ------ stepsize= 0.0001 ----------------------- | Etotal =-18193.880 grad(E)=0.597 E(BOND)=589.323 E(ANGL)=248.651 | | E(DIHE)=2240.695 E(IMPR)=73.422 E(VDW )=1603.221 E(ELEC)=-22977.166 | | E(HARM)=0.000 E(CDIH)=10.393 E(NCS )=0.000 E(NOE )=17.581 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18194.596 grad(E)=0.560 E(BOND)=589.364 E(ANGL)=249.027 | | E(DIHE)=2240.692 E(IMPR)=73.277 E(VDW )=1604.735 E(ELEC)=-22979.618 | | E(HARM)=0.000 E(CDIH)=10.360 E(NCS )=0.000 E(NOE )=17.567 | | 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= 134 ------ stepsize= 0.0000 ----------------------- | Etotal =-18194.606 grad(E)=0.629 E(BOND)=589.391 E(ANGL)=249.090 | | E(DIHE)=2240.692 E(IMPR)=73.304 E(VDW )=1604.937 E(ELEC)=-22979.942 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=17.566 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18195.245 grad(E)=0.665 E(BOND)=589.769 E(ANGL)=249.483 | | E(DIHE)=2240.563 E(IMPR)=73.274 E(VDW )=1606.745 E(ELEC)=-22983.018 | | E(HARM)=0.000 E(CDIH)=10.369 E(NCS )=0.000 E(NOE )=17.569 | | 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= 136 ------ stepsize= 0.0000 ----------------------- | Etotal =-18195.254 grad(E)=0.590 E(BOND)=589.714 E(ANGL)=249.432 | | E(DIHE)=2240.576 E(IMPR)=73.227 E(VDW )=1606.551 E(ELEC)=-22982.690 | | E(HARM)=0.000 E(CDIH)=10.367 E(NCS )=0.000 E(NOE )=17.568 | | E(COUP)=0.000 E(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 =-18196.012 grad(E)=0.453 E(BOND)=589.887 E(ANGL)=249.202 | | E(DIHE)=2240.504 E(IMPR)=73.201 E(VDW )=1607.946 E(ELEC)=-22984.764 | | E(HARM)=0.000 E(CDIH)=10.420 E(NCS )=0.000 E(NOE )=17.592 | | 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= 138 ------ stepsize= 0.0001 ----------------------- | Etotal =-18196.105 grad(E)=0.610 E(BOND)=590.061 E(ANGL)=249.138 | | E(DIHE)=2240.469 E(IMPR)=73.318 E(VDW )=1608.643 E(ELEC)=-22985.787 | | E(HARM)=0.000 E(CDIH)=10.448 E(NCS )=0.000 E(NOE )=17.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 139 ------ stepsize= 0.0003 ----------------------- | Etotal =-18196.561 grad(E)=0.977 E(BOND)=590.235 E(ANGL)=248.279 | | E(DIHE)=2240.543 E(IMPR)=73.769 E(VDW )=1610.659 E(ELEC)=-22988.175 | | E(HARM)=0.000 E(CDIH)=10.465 E(NCS )=0.000 E(NOE )=17.663 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-18196.687 grad(E)=0.637 E(BOND)=590.132 E(ANGL)=248.519 | | E(DIHE)=2240.519 E(IMPR)=73.445 E(VDW )=1610.016 E(ELEC)=-22987.420 | | E(HARM)=0.000 E(CDIH)=10.459 E(NCS )=0.000 E(NOE )=17.644 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18197.431 grad(E)=0.423 E(BOND)=590.344 E(ANGL)=248.031 | | E(DIHE)=2240.569 E(IMPR)=73.463 E(VDW )=1611.406 E(ELEC)=-22989.358 | | E(HARM)=0.000 E(CDIH)=10.415 E(NCS )=0.000 E(NOE )=17.699 | | E(COUP)=0.000 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 695967 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 142 ------ stepsize= 0.0001 ----------------------- | Etotal =-18197.496 grad(E)=0.529 E(BOND)=590.491 E(ANGL)=247.884 | | E(DIHE)=2240.589 E(IMPR)=73.577 E(VDW )=1611.956 E(ELEC)=-22990.115 | | E(HARM)=0.000 E(CDIH)=10.400 E(NCS )=0.000 E(NOE )=17.722 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18198.194 grad(E)=0.499 E(BOND)=590.839 E(ANGL)=248.179 | | E(DIHE)=2240.531 E(IMPR)=73.542 E(VDW )=1613.261 E(ELEC)=-22992.680 | | E(HARM)=0.000 E(CDIH)=10.351 E(NCS )=0.000 E(NOE )=17.783 | | E(COUP)=0.000 E(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 =-18198.236 grad(E)=0.633 E(BOND)=590.997 E(ANGL)=248.304 | | E(DIHE)=2240.514 E(IMPR)=73.614 E(VDW )=1613.670 E(ELEC)=-22993.474 | | E(HARM)=0.000 E(CDIH)=10.337 E(NCS )=0.000 E(NOE )=17.803 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18198.486 grad(E)=1.056 E(BOND)=591.442 E(ANGL)=248.804 | | E(DIHE)=2240.457 E(IMPR)=73.843 E(VDW )=1615.487 E(ELEC)=-22996.721 | | E(HARM)=0.000 E(CDIH)=10.313 E(NCS )=0.000 E(NOE )=17.890 | | 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= 146 ------ stepsize= -0.0001 ----------------------- | Etotal =-18198.681 grad(E)=0.584 E(BOND)=591.224 E(ANGL)=248.578 | | E(DIHE)=2240.479 E(IMPR)=73.533 E(VDW )=1614.760 E(ELEC)=-22995.430 | | E(HARM)=0.000 E(CDIH)=10.321 E(NCS )=0.000 E(NOE )=17.855 | | 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= 147 ------ stepsize= 0.0001 ----------------------- | Etotal =-18199.238 grad(E)=0.396 E(BOND)=591.183 E(ANGL)=248.558 | | E(DIHE)=2240.492 E(IMPR)=73.428 E(VDW )=1615.672 E(ELEC)=-22996.789 | | E(HARM)=0.000 E(CDIH)=10.320 E(NCS )=0.000 E(NOE )=17.898 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 148 ------ stepsize= 0.0001 ----------------------- | Etotal =-18199.408 grad(E)=0.532 E(BOND)=591.251 E(ANGL)=248.603 | | E(DIHE)=2240.508 E(IMPR)=73.491 E(VDW )=1616.532 E(ELEC)=-22998.055 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=17.940 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18200.037 grad(E)=0.555 E(BOND)=590.900 E(ANGL)=248.092 | | E(DIHE)=2240.516 E(IMPR)=73.485 E(VDW )=1617.995 E(ELEC)=-22999.309 | | E(HARM)=0.000 E(CDIH)=10.296 E(NCS )=0.000 E(NOE )=17.988 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 150 ------ stepsize= 0.0000 ----------------------- | Etotal =-18200.038 grad(E)=0.575 E(BOND)=590.893 E(ANGL)=248.077 | | E(DIHE)=2240.516 E(IMPR)=73.497 E(VDW )=1618.048 E(ELEC)=-22999.354 | | E(HARM)=0.000 E(CDIH)=10.295 E(NCS )=0.000 E(NOE )=17.990 | | E(COUP)=0.000 E(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 =-18200.596 grad(E)=0.637 E(BOND)=590.616 E(ANGL)=247.644 | | E(DIHE)=2240.401 E(IMPR)=73.697 E(VDW )=1619.583 E(ELEC)=-23000.844 | | E(HARM)=0.000 E(CDIH)=10.282 E(NCS )=0.000 E(NOE )=18.024 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18200.603 grad(E)=0.568 E(BOND)=590.632 E(ANGL)=247.680 | | E(DIHE)=2240.413 E(IMPR)=73.636 E(VDW )=1619.423 E(ELEC)=-23000.690 | | E(HARM)=0.000 E(CDIH)=10.283 E(NCS )=0.000 E(NOE )=18.020 | | E(COUP)=0.000 E(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 =-18201.205 grad(E)=0.485 E(BOND)=590.594 E(ANGL)=247.704 | | E(DIHE)=2240.261 E(IMPR)=73.552 E(VDW )=1620.792 E(ELEC)=-23002.465 | | E(HARM)=0.000 E(CDIH)=10.317 E(NCS )=0.000 E(NOE )=18.040 | | 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= 154 ------ stepsize= 0.0000 ----------------------- | Etotal =-18201.209 grad(E)=0.528 E(BOND)=590.603 E(ANGL)=247.714 | | E(DIHE)=2240.248 E(IMPR)=73.573 E(VDW )=1620.921 E(ELEC)=-23002.630 | | E(HARM)=0.000 E(CDIH)=10.320 E(NCS )=0.000 E(NOE )=18.042 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 155 ------ stepsize= 0.0003 ----------------------- | Etotal =-18201.712 grad(E)=0.612 E(BOND)=590.747 E(ANGL)=247.881 | | E(DIHE)=2240.119 E(IMPR)=73.593 E(VDW )=1622.174 E(ELEC)=-23004.633 | | E(HARM)=0.000 E(CDIH)=10.358 E(NCS )=0.000 E(NOE )=18.051 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18201.712 grad(E)=0.589 E(BOND)=590.738 E(ANGL)=247.872 | | E(DIHE)=2240.124 E(IMPR)=73.580 E(VDW )=1622.126 E(ELEC)=-23004.559 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=18.050 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 157 ------ stepsize= 0.0002 ----------------------- | Etotal =-18202.252 grad(E)=0.433 E(BOND)=590.926 E(ANGL)=248.022 | | E(DIHE)=2240.050 E(IMPR)=73.540 E(VDW )=1623.282 E(ELEC)=-23006.477 | | E(HARM)=0.000 E(CDIH)=10.362 E(NCS )=0.000 E(NOE )=18.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 158 ------ stepsize= 0.0000 ----------------------- | Etotal =-18202.254 grad(E)=0.464 E(BOND)=590.949 E(ANGL)=248.039 | | E(DIHE)=2240.045 E(IMPR)=73.560 E(VDW )=1623.371 E(ELEC)=-23006.624 | | E(HARM)=0.000 E(CDIH)=10.362 E(NCS )=0.000 E(NOE )=18.043 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18202.752 grad(E)=0.349 E(BOND)=590.853 E(ANGL)=247.840 | | E(DIHE)=2240.018 E(IMPR)=73.555 E(VDW )=1624.103 E(ELEC)=-23007.468 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=18.015 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 160 ------ stepsize= 0.0002 ----------------------- | Etotal =-18202.900 grad(E)=0.515 E(BOND)=590.868 E(ANGL)=247.725 | | E(DIHE)=2239.998 E(IMPR)=73.668 E(VDW )=1624.780 E(ELEC)=-23008.237 | | E(HARM)=0.000 E(CDIH)=10.308 E(NCS )=0.000 E(NOE )=17.991 | | E(COUP)=0.000 E(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 =-18203.082 grad(E)=1.059 E(BOND)=591.106 E(ANGL)=247.430 | | E(DIHE)=2239.909 E(IMPR)=74.177 E(VDW )=1626.106 E(ELEC)=-23010.096 | | E(HARM)=0.000 E(CDIH)=10.356 E(NCS )=0.000 E(NOE )=17.930 | | E(COUP)=0.000 E(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 =-18203.275 grad(E)=0.578 E(BOND)=590.969 E(ANGL)=247.529 | | E(DIHE)=2239.945 E(IMPR)=73.764 E(VDW )=1625.549 E(ELEC)=-23009.321 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=17.955 | | E(COUP)=0.000 E(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 =-18203.772 grad(E)=0.387 E(BOND)=591.243 E(ANGL)=247.462 | | E(DIHE)=2239.889 E(IMPR)=73.699 E(VDW )=1626.324 E(ELEC)=-23010.695 | | E(HARM)=0.000 E(CDIH)=10.391 E(NCS )=0.000 E(NOE )=17.917 | | 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= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-18203.829 grad(E)=0.498 E(BOND)=591.421 E(ANGL)=247.461 | | E(DIHE)=2239.864 E(IMPR)=73.756 E(VDW )=1626.695 E(ELEC)=-23011.345 | | E(HARM)=0.000 E(CDIH)=10.418 E(NCS )=0.000 E(NOE )=17.899 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18204.291 grad(E)=0.453 E(BOND)=591.827 E(ANGL)=247.666 | | E(DIHE)=2239.858 E(IMPR)=73.658 E(VDW )=1627.474 E(ELEC)=-23013.033 | | E(HARM)=0.000 E(CDIH)=10.410 E(NCS )=0.000 E(NOE )=17.848 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18204.299 grad(E)=0.512 E(BOND)=591.896 E(ANGL)=247.702 | | E(DIHE)=2239.858 E(IMPR)=73.681 E(VDW )=1627.585 E(ELEC)=-23013.271 | | E(HARM)=0.000 E(CDIH)=10.409 E(NCS )=0.000 E(NOE )=17.841 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18204.783 grad(E)=0.488 E(BOND)=592.093 E(ANGL)=247.928 | | E(DIHE)=2239.873 E(IMPR)=73.488 E(VDW )=1628.416 E(ELEC)=-23014.676 | | E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=17.768 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18204.784 grad(E)=0.504 E(BOND)=592.103 E(ANGL)=247.939 | | E(DIHE)=2239.874 E(IMPR)=73.490 E(VDW )=1628.444 E(ELEC)=-23014.723 | | E(HARM)=0.000 E(CDIH)=10.324 E(NCS )=0.000 E(NOE )=17.765 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 169 ------ stepsize= 0.0002 ----------------------- | Etotal =-18205.276 grad(E)=0.471 E(BOND)=591.946 E(ANGL)=247.948 | | E(DIHE)=2239.832 E(IMPR)=73.335 E(VDW )=1629.238 E(ELEC)=-23015.541 | | E(HARM)=0.000 E(CDIH)=10.276 E(NCS )=0.000 E(NOE )=17.690 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18205.277 grad(E)=0.497 E(BOND)=591.942 E(ANGL)=247.953 | | E(DIHE)=2239.830 E(IMPR)=73.342 E(VDW )=1629.283 E(ELEC)=-23015.586 | | E(HARM)=0.000 E(CDIH)=10.274 E(NCS )=0.000 E(NOE )=17.685 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0003 ----------------------- | Etotal =-18205.695 grad(E)=0.620 E(BOND)=591.702 E(ANGL)=247.822 | | E(DIHE)=2239.823 E(IMPR)=73.297 E(VDW )=1630.105 E(ELEC)=-23016.386 | | E(HARM)=0.000 E(CDIH)=10.317 E(NCS )=0.000 E(NOE )=17.623 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 172 ------ stepsize= 0.0000 ----------------------- | Etotal =-18205.702 grad(E)=0.545 E(BOND)=591.719 E(ANGL)=247.831 | | E(DIHE)=2239.824 E(IMPR)=73.267 E(VDW )=1630.009 E(ELEC)=-23016.293 | | E(HARM)=0.000 E(CDIH)=10.312 E(NCS )=0.000 E(NOE )=17.631 | | E(COUP)=0.000 E(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 =-18206.154 grad(E)=0.409 E(BOND)=591.699 E(ANGL)=247.681 | | E(DIHE)=2239.854 E(IMPR)=73.206 E(VDW )=1630.692 E(ELEC)=-23017.237 | | E(HARM)=0.000 E(CDIH)=10.362 E(NCS )=0.000 E(NOE )=17.590 | | 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= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-18206.156 grad(E)=0.435 E(BOND)=591.704 E(ANGL)=247.675 | | E(DIHE)=2239.856 E(IMPR)=73.218 E(VDW )=1630.738 E(ELEC)=-23017.300 | | E(HARM)=0.000 E(CDIH)=10.365 E(NCS )=0.000 E(NOE )=17.587 | | 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= 175 ------ stepsize= 0.0002 ----------------------- | Etotal =-18206.560 grad(E)=0.363 E(BOND)=591.813 E(ANGL)=247.599 | | E(DIHE)=2239.880 E(IMPR)=73.313 E(VDW )=1631.113 E(ELEC)=-23018.178 | | E(HARM)=0.000 E(CDIH)=10.331 E(NCS )=0.000 E(NOE )=17.568 | | E(COUP)=0.000 E(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 =-18206.636 grad(E)=0.529 E(BOND)=591.937 E(ANGL)=247.586 | | E(DIHE)=2239.897 E(IMPR)=73.468 E(VDW )=1631.364 E(ELEC)=-23018.755 | | E(HARM)=0.000 E(CDIH)=10.311 E(NCS )=0.000 E(NOE )=17.556 | | 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= 177 ------ stepsize= 0.0002 ----------------------- | Etotal =-18206.842 grad(E)=0.767 E(BOND)=592.138 E(ANGL)=247.632 | | E(DIHE)=2239.957 E(IMPR)=73.671 E(VDW )=1631.938 E(ELEC)=-23019.964 | | E(HARM)=0.000 E(CDIH)=10.256 E(NCS )=0.000 E(NOE )=17.532 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 178 ------ stepsize= -0.0001 ----------------------- | Etotal =-18206.941 grad(E)=0.451 E(BOND)=592.038 E(ANGL)=247.598 | | E(DIHE)=2239.934 E(IMPR)=73.472 E(VDW )=1631.727 E(ELEC)=-23019.526 | | E(HARM)=0.000 E(CDIH)=10.275 E(NCS )=0.000 E(NOE )=17.540 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 179 ------ stepsize= 0.0001 ----------------------- | Etotal =-18207.286 grad(E)=0.310 E(BOND)=591.844 E(ANGL)=247.506 | | E(DIHE)=2239.952 E(IMPR)=73.350 E(VDW )=1631.953 E(ELEC)=-23019.699 | | E(HARM)=0.000 E(CDIH)=10.278 E(NCS )=0.000 E(NOE )=17.530 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18207.430 grad(E)=0.419 E(BOND)=591.702 E(ANGL)=247.451 | | E(DIHE)=2239.975 E(IMPR)=73.316 E(VDW )=1632.223 E(ELEC)=-23019.900 | | E(HARM)=0.000 E(CDIH)=10.284 E(NCS )=0.000 E(NOE )=17.518 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-18207.779 grad(E)=0.570 E(BOND)=591.471 E(ANGL)=247.271 | | E(DIHE)=2239.956 E(IMPR)=73.382 E(VDW )=1632.573 E(ELEC)=-23020.269 | | E(HARM)=0.000 E(CDIH)=10.329 E(NCS )=0.000 E(NOE )=17.508 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18207.790 grad(E)=0.483 E(BOND)=591.492 E(ANGL)=247.289 | | E(DIHE)=2239.958 E(IMPR)=73.334 E(VDW )=1632.521 E(ELEC)=-23020.216 | | E(HARM)=0.000 E(CDIH)=10.322 E(NCS )=0.000 E(NOE )=17.510 | | E(COUP)=0.000 E(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 =-18208.169 grad(E)=0.401 E(BOND)=591.593 E(ANGL)=247.301 | | E(DIHE)=2239.952 E(IMPR)=73.263 E(VDW )=1632.783 E(ELEC)=-23020.906 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=17.508 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18208.170 grad(E)=0.423 E(BOND)=591.604 E(ANGL)=247.305 | | E(DIHE)=2239.952 E(IMPR)=73.271 E(VDW )=1632.798 E(ELEC)=-23020.944 | | E(HARM)=0.000 E(CDIH)=10.336 E(NCS )=0.000 E(NOE )=17.508 | | E(COUP)=0.000 E(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 =-18208.533 grad(E)=0.382 E(BOND)=591.842 E(ANGL)=247.453 | | E(DIHE)=2239.945 E(IMPR)=73.174 E(VDW )=1632.978 E(ELEC)=-23021.744 | | E(HARM)=0.000 E(CDIH)=10.311 E(NCS )=0.000 E(NOE )=17.508 | | E(COUP)=0.000 E(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 =-18208.553 grad(E)=0.479 E(BOND)=591.933 E(ANGL)=247.510 | | E(DIHE)=2239.943 E(IMPR)=73.196 E(VDW )=1633.033 E(ELEC)=-23021.981 | | E(HARM)=0.000 E(CDIH)=10.304 E(NCS )=0.000 E(NOE )=17.508 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18208.859 grad(E)=0.549 E(BOND)=592.332 E(ANGL)=247.672 | | E(DIHE)=2239.854 E(IMPR)=73.293 E(VDW )=1633.194 E(ELEC)=-23023.012 | | E(HARM)=0.000 E(CDIH)=10.300 E(NCS )=0.000 E(NOE )=17.509 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 188 ------ stepsize= 0.0000 ----------------------- | Etotal =-18208.871 grad(E)=0.451 E(BOND)=592.253 E(ANGL)=247.637 | | E(DIHE)=2239.869 E(IMPR)=73.235 E(VDW )=1633.166 E(ELEC)=-23022.841 | | E(HARM)=0.000 E(CDIH)=10.301 E(NCS )=0.000 E(NOE )=17.509 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18209.213 grad(E)=0.364 E(BOND)=592.332 E(ANGL)=247.511 | | E(DIHE)=2239.839 E(IMPR)=73.205 E(VDW )=1633.249 E(ELEC)=-23023.183 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=17.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-18209.228 grad(E)=0.440 E(BOND)=592.367 E(ANGL)=247.489 | | E(DIHE)=2239.832 E(IMPR)=73.240 E(VDW )=1633.271 E(ELEC)=-23023.268 | | E(HARM)=0.000 E(CDIH)=10.335 E(NCS )=0.000 E(NOE )=17.507 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 191 ------ stepsize= 0.0002 ----------------------- | Etotal =-18209.537 grad(E)=0.507 E(BOND)=592.268 E(ANGL)=247.221 | | E(DIHE)=2239.937 E(IMPR)=73.189 E(VDW )=1633.286 E(ELEC)=-23023.274 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=17.503 | | E(COUP)=0.000 E(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 =-18209.540 grad(E)=0.465 E(BOND)=592.271 E(ANGL)=247.238 | | E(DIHE)=2239.928 E(IMPR)=73.176 E(VDW )=1633.285 E(ELEC)=-23023.274 | | E(HARM)=0.000 E(CDIH)=10.332 E(NCS )=0.000 E(NOE )=17.503 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18209.884 grad(E)=0.356 E(BOND)=592.229 E(ANGL)=247.194 | | E(DIHE)=2240.000 E(IMPR)=73.092 E(VDW )=1633.285 E(ELEC)=-23023.450 | | E(HARM)=0.000 E(CDIH)=10.262 E(NCS )=0.000 E(NOE )=17.504 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18209.887 grad(E)=0.393 E(BOND)=592.232 E(ANGL)=247.194 | | E(DIHE)=2240.009 E(IMPR)=73.104 E(VDW )=1633.285 E(ELEC)=-23023.470 | | E(HARM)=0.000 E(CDIH)=10.255 E(NCS )=0.000 E(NOE )=17.504 | | E(COUP)=0.000 E(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 =-18210.236 grad(E)=0.280 E(BOND)=592.304 E(ANGL)=247.470 | | E(DIHE)=2239.975 E(IMPR)=73.040 E(VDW )=1633.244 E(ELEC)=-23023.945 | | E(HARM)=0.000 E(CDIH)=10.167 E(NCS )=0.000 E(NOE )=17.509 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 196 ------ stepsize= 0.0001 ----------------------- | Etotal =-18210.301 grad(E)=0.386 E(BOND)=592.404 E(ANGL)=247.684 | | E(DIHE)=2239.955 E(IMPR)=73.067 E(VDW )=1633.220 E(ELEC)=-23024.255 | | E(HARM)=0.000 E(CDIH)=10.110 E(NCS )=0.000 E(NOE )=17.513 | | 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= 197 ------ stepsize= 0.0004 ----------------------- | Etotal =-18210.474 grad(E)=0.731 E(BOND)=592.539 E(ANGL)=247.807 | | E(DIHE)=2239.858 E(IMPR)=73.353 E(VDW )=1633.086 E(ELEC)=-23024.780 | | E(HARM)=0.000 E(CDIH)=10.130 E(NCS )=0.000 E(NOE )=17.533 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-18210.557 grad(E)=0.444 E(BOND)=592.465 E(ANGL)=247.746 | | E(DIHE)=2239.892 E(IMPR)=73.150 E(VDW )=1633.133 E(ELEC)=-23024.591 | | E(HARM)=0.000 E(CDIH)=10.122 E(NCS )=0.000 E(NOE )=17.526 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18210.864 grad(E)=0.310 E(BOND)=592.426 E(ANGL)=247.637 | | E(DIHE)=2239.838 E(IMPR)=73.224 E(VDW )=1633.022 E(ELEC)=-23024.735 | | E(HARM)=0.000 E(CDIH)=10.178 E(NCS )=0.000 E(NOE )=17.546 | | E(COUP)=0.000 E(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 =-18210.877 grad(E)=0.370 E(BOND)=592.433 E(ANGL)=247.620 | | E(DIHE)=2239.825 E(IMPR)=73.277 E(VDW )=1632.995 E(ELEC)=-23024.771 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 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. = 0.017, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.017, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.701 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.251 E(NOE)= 3.147 NOEPRI: RMS diff. = 0.017, #(violat.> 0.2)= 1 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.2)= 1 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 1.00000 (real) X-PLOR> print threshold=0.1 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 7 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB1 R= 3.758 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.118 E(NOE)= 0.696 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.728 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.118 E(NOE)= 0.702 ========== spectrum 1 restraint 91 ========== set-i-atoms 75 ASN HB2 set-j-atoms 76 LEU HN R= 3.551 NOE= 0.00 (- 0.00/+ 3.45) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 257 ========== set-i-atoms 7 VAL HG11 7 VAL HG12 7 VAL HG13 set-j-atoms 31 TYR HD1 31 TYR HD2 R= 8.214 NOE= 0.00 (- 0.00/+ 8.11) Delta= -0.104 E(NOE)= 0.544 ========== spectrum 1 restraint 498 ========== set-i-atoms 16 GLU HN set-j-atoms 19 SER HN R= 4.923 NOE= 0.00 (- 0.00/+ 4.79) Delta= -0.133 E(NOE)= 0.884 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.503 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.143 E(NOE)= 1.018 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.415 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.185 E(NOE)= 1.720 ========== spectrum 1 restraint 630 ========== set-i-atoms 81 TYR HN set-j-atoms 96 ILE HA R= 4.634 NOE= 0.00 (- 0.00/+ 4.51) Delta= -0.124 E(NOE)= 0.771 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.701 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.251 E(NOE)= 3.147 NOEPRI: RMS diff. = 0.017, #(violat.> 0.1)= 9 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.017, #(viol.> 0.1)= 9 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 9.00000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.168117E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 ======================================== 76 LEU N 76 LEU CA 76 LEU C 77 GLU N Dihedral= 57.135 Energy= 0.020 C= 1.000 Equil= 28.000 Delta= -8.135 Range= 21.000 Exponent= 2 ======================================== 76 LEU C 77 GLU N 77 GLU CA 77 GLU C Dihedral= -101.368 Energy= 0.010 C= 1.000 Equil= -125.000 Delta= -5.632 Range= 18.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 2 RMS deviation= 1.089 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 1.08929 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 2.00000 (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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 38 CA | 38 CB ) 1.595 1.540 0.055 0.743 250.000 ( 56 C | 57 N ) 1.278 1.329 -0.051 0.645 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.188609E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 7 N | 7 CA | 7 C ) 106.031 111.140 -5.108 1.987 250.000 ( 9 N | 9 CA | 9 C ) 105.907 111.140 -5.233 2.085 250.000 ( 17 CE | 17 NZ | 17 HZ3 ) 115.434 109.469 5.965 0.542 50.000 ( 22 N | 22 CA | 22 C ) 104.354 111.140 -6.786 3.507 250.000 ( 46 CB | 46 OG | 46 HG ) 104.472 109.497 -5.025 0.385 50.000 ( 48 N | 48 CA | 48 HA ) 102.177 108.051 -5.874 0.526 50.000 ( 48 N | 48 CA | 48 CB ) 115.877 110.476 5.401 2.221 250.000 ( 48 HA | 48 CA | 48 C ) 103.811 108.991 -5.180 0.409 50.000 ( 48 HH21| 48 NH2 | 48 HH22) 114.717 120.002 -5.284 0.425 50.000 ( 50 HN | 50 N | 50 CA ) 113.325 119.237 -5.911 0.532 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 119.377 124.504 -5.127 0.400 50.000 ( 57 HH21| 57 NH2 | 57 HH22) 114.498 120.002 -5.504 0.461 50.000 ( 72 CA | 72 CB | 72 CG ) 119.135 114.059 5.076 1.962 250.000 ( 76 N | 76 CA | 76 HA ) 102.105 108.051 -5.946 0.538 50.000 ( 76 N | 76 CA | 76 C ) 116.871 111.140 5.731 2.501 250.000 ( 76 HA | 76 CA | 76 C ) 102.176 108.991 -6.815 0.707 50.000 ( 75 C | 76 N | 76 HN ) 111.966 119.249 -7.283 0.808 50.000 ( 85 N | 85 CA | 85 C ) 105.901 111.140 -5.239 2.090 250.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 18 RMS deviation= 1.113 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.11330 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 18.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 4 CA | 4 C | 5 N | 5 CA ) -174.983 180.000 -5.017 0.767 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 172.614 180.000 7.386 1.662 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -171.263 180.000 -8.737 2.325 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 173.136 180.000 6.864 1.435 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 171.607 180.000 8.393 2.146 100.000 0 ( 21 CA | 21 C | 22 N | 22 CA ) 172.254 180.000 7.746 1.828 100.000 0 ( 26 CA | 26 C | 27 N | 27 CA ) 174.572 180.000 5.428 0.898 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 174.736 180.000 5.264 0.844 100.000 0 ( 40 CA | 40 C | 41 N | 41 CA ) -172.511 180.000 -7.489 1.709 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.807 180.000 7.193 1.576 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -172.688 180.000 -7.312 1.629 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 174.347 180.000 5.653 0.973 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -171.210 180.000 -8.790 2.354 100.000 0 ( 68 CA | 68 C | 69 N | 69 CA ) 174.411 180.000 5.589 0.952 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 173.299 180.000 6.701 1.368 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -170.102 180.000 -9.898 2.984 100.000 0 ( 80 CA | 80 C | 81 N | 81 CA ) -172.932 180.000 -7.068 1.522 100.000 0 ( 81 CA | 81 C | 82 N | 82 CA ) 172.868 180.000 7.132 1.549 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 172.184 180.000 7.816 1.861 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -166.118 180.000 -13.882 5.871 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -173.475 180.000 -6.525 1.297 100.000 0 ( 89 CA | 89 C | 90 N | 90 CA ) -174.525 180.000 -5.475 0.913 100.000 0 ( 98 CA | 98 C | 99 N | 99 CA ) 174.376 180.000 5.624 0.963 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 23 RMS deviation= 1.463 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.46350 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 23.0000 (real) X-PLOR> X-PLOR> if ($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 true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($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 false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 2.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as true X-PLOR> X-PLOR> evaluate ($accept = 0) EVALUATE: symbol $ACCEPT set to 0.000000E+00 (real) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter PARRDR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN SELRPN: 3312 atoms have been selected out of 4989 SELRPN: 3312 atoms have been selected out of 4989 SELRPN: 3312 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($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: 1677 atoms have been selected out of 4989 SELRPN: 1677 atoms have been selected out of 4989 SELRPN: 1677 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end SELRPN: 1677 atoms have been selected out of 4989 X-PLOR> minimize powell nstep=40 drop=100 end POWELL: number of degrees of freedom= 9936 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-18410.948 grad(E)=2.726 E(BOND)=592.433 E(ANGL)=117.805 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1632.995 E(ELEC)=-23024.771 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.4585 ----------------------- | Etotal =6278.564 grad(E)=115.470 E(BOND)=10692.912 E(ANGL)=13169.912 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=2334.264 E(ELEC)=-22189.113 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0009 ----------------------- | Etotal =-18411.045 grad(E)=2.730 E(BOND)=591.519 E(ANGL)=117.238 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1632.888 E(ELEC)=-23023.280 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18411.203 grad(E)=2.727 E(BOND)=591.719 E(ANGL)=117.460 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1632.742 E(ELEC)=-23023.714 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-18411.289 grad(E)=2.732 E(BOND)=592.089 E(ANGL)=117.835 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1632.540 E(ELEC)=-23024.342 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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 =-18411.679 grad(E)=2.728 E(BOND)=592.205 E(ANGL)=117.949 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1632.099 E(ELEC)=-23024.522 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0010 ----------------------- | Etotal =-18411.908 grad(E)=2.733 E(BOND)=592.628 E(ANGL)=118.166 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1631.494 E(ELEC)=-23024.786 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0015 ----------------------- | Etotal =-18411.881 grad(E)=2.788 E(BOND)=588.784 E(ANGL)=115.295 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1630.368 E(ELEC)=-23016.918 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0008 ----------------------- | Etotal =-18412.211 grad(E)=2.736 E(BOND)=590.631 E(ANGL)=116.596 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1630.915 E(ELEC)=-23020.943 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-18412.393 grad(E)=2.729 E(BOND)=592.965 E(ANGL)=118.227 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1630.430 E(ELEC)=-23024.606 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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 =-18412.428 grad(E)=2.725 E(BOND)=592.255 E(ANGL)=117.725 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1630.563 E(ELEC)=-23023.560 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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 =-18412.492 grad(E)=2.725 E(BOND)=592.252 E(ANGL)=117.759 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1630.393 E(ELEC)=-23023.486 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0036 ----------------------- | Etotal =-18412.904 grad(E)=2.730 E(BOND)=592.320 E(ANGL)=118.100 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1628.890 E(ELEC)=-23022.804 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0030 ----------------------- | Etotal =-18413.012 grad(E)=2.745 E(BOND)=592.503 E(ANGL)=118.438 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1627.671 E(ELEC)=-23022.214 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-18413.252 grad(E)=2.755 E(BOND)=590.105 E(ANGL)=116.875 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1624.896 E(ELEC)=-23015.718 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= -0.0002 ----------------------- | Etotal =-18413.379 grad(E)=2.733 E(BOND)=590.941 E(ANGL)=117.325 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1625.902 E(ELEC)=-23018.137 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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 =-18413.580 grad(E)=2.724 E(BOND)=591.429 E(ANGL)=117.614 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1625.198 E(ELEC)=-23018.412 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18413.590 grad(E)=2.725 E(BOND)=591.599 E(ANGL)=117.702 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1625.006 E(ELEC)=-23018.487 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-18413.666 grad(E)=2.724 E(BOND)=591.894 E(ANGL)=117.741 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1624.858 E(ELEC)=-23018.748 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0019 ----------------------- | Etotal =-18413.786 grad(E)=2.733 E(BOND)=593.054 E(ANGL)=117.938 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1624.328 E(ELEC)=-23019.696 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-18414.043 grad(E)=2.729 E(BOND)=592.751 E(ANGL)=117.154 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1623.632 E(ELEC)=-23018.170 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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 =-18414.072 grad(E)=2.734 E(BOND)=592.645 E(ANGL)=116.836 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1623.316 E(ELEC)=-23017.459 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0006 ----------------------- | Etotal =-18414.398 grad(E)=2.731 E(BOND)=593.770 E(ANGL)=117.908 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1622.424 E(ELEC)=-23019.089 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18414.404 grad(E)=2.733 E(BOND)=593.973 E(ANGL)=118.095 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1622.286 E(ELEC)=-23019.349 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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 =-18414.754 grad(E)=2.725 E(BOND)=592.254 E(ANGL)=117.812 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1621.349 E(ELEC)=-23016.759 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18414.766 grad(E)=2.725 E(BOND)=591.924 E(ANGL)=117.762 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1621.151 E(ELEC)=-23016.193 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0009 ----------------------- | Etotal =-18414.818 grad(E)=2.730 E(BOND)=590.625 E(ANGL)=117.064 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1620.788 E(ELEC)=-23013.885 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= -0.0002 ----------------------- | Etotal =-18414.824 grad(E)=2.727 E(BOND)=590.923 E(ANGL)=117.215 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1620.873 E(ELEC)=-23014.424 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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 =-18414.927 grad(E)=2.726 E(BOND)=590.956 E(ANGL)=117.377 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1620.580 E(ELEC)=-23014.430 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0012 ----------------------- | Etotal =-18415.089 grad(E)=2.732 E(BOND)=591.206 E(ANGL)=118.003 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1619.552 E(ELEC)=-23014.441 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-18415.493 grad(E)=2.726 E(BOND)=590.904 E(ANGL)=117.962 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1618.387 E(ELEC)=-23013.337 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0008 ----------------------- | Etotal =-18415.648 grad(E)=2.726 E(BOND)=590.751 E(ANGL)=117.950 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1617.148 E(ELEC)=-23012.087 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0014 ----------------------- | Etotal =-18415.236 grad(E)=2.793 E(BOND)=590.530 E(ANGL)=116.756 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1616.340 E(ELEC)=-23009.452 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18415.704 grad(E)=2.725 E(BOND)=590.659 E(ANGL)=117.522 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1616.938 E(ELEC)=-23011.413 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18415.772 grad(E)=2.724 E(BOND)=591.267 E(ANGL)=117.504 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1616.807 E(ELEC)=-23011.940 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0010 ----------------------- | Etotal =-18415.848 grad(E)=2.726 E(BOND)=592.959 E(ANGL)=117.475 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1616.465 E(ELEC)=-23013.336 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0011 ----------------------- | Etotal =-18416.096 grad(E)=2.725 E(BOND)=593.309 E(ANGL)=117.417 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1615.955 E(ELEC)=-23013.367 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0027 ----------------------- | Etotal =-18416.347 grad(E)=2.738 E(BOND)=594.368 E(ANGL)=117.356 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1614.751 E(ELEC)=-23013.413 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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= 0.0008 ----------------------- | Etotal =-18416.347 grad(E)=2.761 E(BOND)=593.127 E(ANGL)=117.278 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1612.876 E(ELEC)=-23010.218 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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 =-18416.597 grad(E)=2.728 E(BOND)=593.674 E(ANGL)=117.166 | | E(DIHE)=2239.825 E(IMPR)=3.021 E(VDW )=1613.799 E(ELEC)=-23011.825 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 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 4989 X-PLOR> vector do (refx=x) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> restraints harmonic HARMonic> exponent = 2 HARMonic> end X-PLOR> vector do (harmonic = 0) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 10) (not name h*) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 CONS> interaction ( resname ANI) ( resname ANI) SELRPN: 0 atoms have been selected out of 4989 SELRPN: 0 atoms have been selected out of 4989 CONS> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14967 NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 12709 exclusions, 4287 interactions(1-4) and 8422 GB exclusions NBONDS: found 696284 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 =-20208.457 grad(E)=2.422 E(BOND)=593.674 E(ANGL)=117.166 | | E(DIHE)=447.965 E(IMPR)=3.021 E(VDW )=1613.799 E(ELEC)=-23011.825 | | E(HARM)=0.000 E(CDIH)=10.193 E(NCS )=0.000 E(NOE )=17.552 | | E(COUP)=0.000 E(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 =-20217.538 grad(E)=2.026 E(BOND)=590.258 E(ANGL)=118.375 | | E(DIHE)=448.041 E(IMPR)=3.153 E(VDW )=1611.989 E(ELEC)=-23015.384 | | E(HARM)=0.011 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=17.455 | | E(COUP)=0.000 E(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= 0.0005 ----------------------- | Etotal =-20235.859 grad(E)=2.383 E(BOND)=588.028 E(ANGL)=129.132 | | E(DIHE)=448.463 E(IMPR)=3.917 E(VDW )=1604.314 E(ELEC)=-23031.196 | | E(HARM)=0.322 E(CDIH)=4.125 E(NCS )=0.000 E(NOE )=17.036 | | 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= 4 ------ stepsize= 0.0006 ----------------------- | Etotal =-20260.554 grad(E)=1.983 E(BOND)=577.727 E(ANGL)=143.555 | | E(DIHE)=448.725 E(IMPR)=5.831 E(VDW )=1595.699 E(ELEC)=-23051.615 | | E(HARM)=1.411 E(CDIH)=3.591 E(NCS )=0.000 E(NOE )=14.522 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-20260.673 grad(E)=1.842 E(BOND)=577.184 E(ANGL)=142.273 | | E(DIHE)=448.703 E(IMPR)=5.680 E(VDW )=1596.213 E(ELEC)=-23050.288 | | E(HARM)=1.311 E(CDIH)=3.579 E(NCS )=0.000 E(NOE )=14.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0006 ----------------------- | Etotal =-20281.371 grad(E)=1.466 E(BOND)=573.493 E(ANGL)=147.494 | | E(DIHE)=449.015 E(IMPR)=7.630 E(VDW )=1586.913 E(ELEC)=-23064.187 | | E(HARM)=2.398 E(CDIH)=2.774 E(NCS )=0.000 E(NOE )=13.099 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 7 ------ stepsize= 0.0004 ----------------------- | Etotal =-20285.465 grad(E)=2.109 E(BOND)=576.582 E(ANGL)=153.560 | | E(DIHE)=449.280 E(IMPR)=9.279 E(VDW )=1581.105 E(ELEC)=-23073.706 | | E(HARM)=3.463 E(CDIH)=2.843 E(NCS )=0.000 E(NOE )=12.129 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0007 ----------------------- | Etotal =-20297.470 grad(E)=2.481 E(BOND)=582.992 E(ANGL)=164.225 | | E(DIHE)=450.269 E(IMPR)=14.536 E(VDW )=1565.373 E(ELEC)=-23096.148 | | E(HARM)=7.301 E(CDIH)=3.610 E(NCS )=0.000 E(NOE )=10.371 | | E(COUP)=0.000 E(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= -0.0003 ----------------------- | Etotal =-20301.848 grad(E)=1.502 E(BOND)=575.151 E(ANGL)=159.081 | | E(DIHE)=449.901 E(IMPR)=12.547 E(VDW )=1570.376 E(ELEC)=-23088.514 | | E(HARM)=5.770 E(CDIH)=2.918 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= 0.0005 ----------------------- | Etotal =-20313.618 grad(E)=1.129 E(BOND)=575.496 E(ANGL)=158.145 | | E(DIHE)=450.099 E(IMPR)=14.256 E(VDW )=1566.047 E(ELEC)=-23097.166 | | E(HARM)=7.068 E(CDIH)=2.097 E(NCS )=0.000 E(NOE )=10.340 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-20316.118 grad(E)=1.605 E(BOND)=579.244 E(ANGL)=158.819 | | E(DIHE)=450.267 E(IMPR)=15.631 E(VDW )=1563.164 E(ELEC)=-23103.428 | | E(HARM)=8.180 E(CDIH)=2.038 E(NCS )=0.000 E(NOE )=9.965 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0007 ----------------------- | Etotal =-20324.750 grad(E)=1.860 E(BOND)=582.524 E(ANGL)=161.533 | | E(DIHE)=451.259 E(IMPR)=19.246 E(VDW )=1558.958 E(ELEC)=-23121.053 | | E(HARM)=11.402 E(CDIH)=2.330 E(NCS )=0.000 E(NOE )=9.051 | | E(COUP)=0.000 E(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 =-20326.314 grad(E)=1.265 E(BOND)=578.997 E(ANGL)=159.817 | | E(DIHE)=450.963 E(IMPR)=18.148 E(VDW )=1560.018 E(ELEC)=-23116.059 | | E(HARM)=10.387 E(CDIH)=2.129 E(NCS )=0.000 E(NOE )=9.285 | | 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= 14 ------ stepsize= 0.0005 ----------------------- | Etotal =-20334.985 grad(E)=1.000 E(BOND)=575.975 E(ANGL)=160.646 | | E(DIHE)=451.252 E(IMPR)=19.715 E(VDW )=1560.053 E(ELEC)=-23125.967 | | E(HARM)=12.003 E(CDIH)=2.348 E(NCS )=0.000 E(NOE )=8.989 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 15 ------ stepsize= 0.0003 ----------------------- | Etotal =-20336.204 grad(E)=1.359 E(BOND)=576.304 E(ANGL)=161.843 | | E(DIHE)=451.420 E(IMPR)=20.616 E(VDW )=1560.196 E(ELEC)=-23131.266 | | E(HARM)=12.974 E(CDIH)=2.863 E(NCS )=0.000 E(NOE )=8.847 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-20343.486 grad(E)=1.465 E(BOND)=573.171 E(ANGL)=164.204 | | E(DIHE)=451.958 E(IMPR)=23.119 E(VDW )=1561.562 E(ELEC)=-23145.721 | | E(HARM)=16.044 E(CDIH)=3.643 E(NCS )=0.000 E(NOE )=8.532 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= -0.0001 ----------------------- | Etotal =-20344.012 grad(E)=1.132 E(BOND)=572.417 E(ANGL)=163.345 | | E(DIHE)=451.841 E(IMPR)=22.576 E(VDW )=1561.219 E(ELEC)=-23142.746 | | E(HARM)=15.357 E(CDIH)=3.388 E(NCS )=0.000 E(NOE )=8.590 | | 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= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-20351.155 grad(E)=0.852 E(BOND)=570.061 E(ANGL)=162.294 | | E(DIHE)=452.108 E(IMPR)=23.774 E(VDW )=1561.931 E(ELEC)=-23149.689 | | E(HARM)=17.132 E(CDIH)=2.879 E(NCS )=0.000 E(NOE )=8.354 | | E(COUP)=0.000 E(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 =-20352.130 grad(E)=1.126 E(BOND)=570.519 E(ANGL)=162.337 | | E(DIHE)=452.255 E(IMPR)=24.436 E(VDW )=1562.390 E(ELEC)=-23153.283 | | E(HARM)=18.141 E(CDIH)=2.826 E(NCS )=0.000 E(NOE )=8.249 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0008 ----------------------- | Etotal =-20357.855 grad(E)=1.510 E(BOND)=573.084 E(ANGL)=164.597 | | E(DIHE)=452.470 E(IMPR)=26.151 E(VDW )=1560.913 E(ELEC)=-23167.551 | | E(HARM)=21.354 E(CDIH)=3.104 E(NCS )=0.000 E(NOE )=8.024 | | E(COUP)=0.000 E(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 =-20358.389 grad(E)=1.137 E(BOND)=571.250 E(ANGL)=163.719 | | E(DIHE)=452.416 E(IMPR)=25.741 E(VDW )=1561.201 E(ELEC)=-23164.313 | | E(HARM)=20.572 E(CDIH)=2.957 E(NCS )=0.000 E(NOE )=8.068 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0006 ----------------------- | Etotal =-20365.805 grad(E)=0.925 E(BOND)=570.552 E(ANGL)=164.501 | | E(DIHE)=452.922 E(IMPR)=26.609 E(VDW )=1558.181 E(ELEC)=-23172.275 | | E(HARM)=23.219 E(CDIH)=2.613 E(NCS )=0.000 E(NOE )=7.875 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0001 ----------------------- | Etotal =-20366.052 grad(E)=1.097 E(BOND)=571.100 E(ANGL)=165.035 | | E(DIHE)=453.037 E(IMPR)=26.818 E(VDW )=1557.574 E(ELEC)=-23174.009 | | E(HARM)=23.850 E(CDIH)=2.704 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0008 ----------------------- | Etotal =-20372.334 grad(E)=1.246 E(BOND)=572.344 E(ANGL)=167.803 | | E(DIHE)=453.379 E(IMPR)=27.604 E(VDW )=1553.479 E(ELEC)=-23183.789 | | E(HARM)=27.084 E(CDIH)=2.041 E(NCS )=0.000 E(NOE )=7.722 | | E(COUP)=0.000 E(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 =-20372.414 grad(E)=1.117 E(BOND)=571.758 E(ANGL)=167.361 | | E(DIHE)=453.341 E(IMPR)=27.515 E(VDW )=1553.871 E(ELEC)=-23182.795 | | E(HARM)=26.730 E(CDIH)=2.075 E(NCS )=0.000 E(NOE )=7.730 | | E(COUP)=0.000 E(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 =-20378.504 grad(E)=1.015 E(BOND)=571.772 E(ANGL)=170.055 | | E(DIHE)=453.991 E(IMPR)=28.309 E(VDW )=1550.186 E(ELEC)=-23192.267 | | E(HARM)=30.077 E(CDIH)=1.699 E(NCS )=0.000 E(NOE )=7.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-20378.521 grad(E)=0.963 E(BOND)=571.577 E(ANGL)=169.841 | | E(DIHE)=453.957 E(IMPR)=28.264 E(VDW )=1550.362 E(ELEC)=-23191.786 | | E(HARM)=29.895 E(CDIH)=1.694 E(NCS )=0.000 E(NOE )=7.673 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 28 ------ stepsize= 0.0007 ----------------------- | Etotal =-20383.180 grad(E)=0.840 E(BOND)=569.648 E(ANGL)=172.214 | | E(DIHE)=454.473 E(IMPR)=28.907 E(VDW )=1548.541 E(ELEC)=-23198.624 | | E(HARM)=32.382 E(CDIH)=1.770 E(NCS )=0.000 E(NOE )=7.508 | | E(COUP)=0.000 E(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 =-20383.187 grad(E)=0.870 E(BOND)=569.686 E(ANGL)=172.346 | | E(DIHE)=454.494 E(IMPR)=28.934 E(VDW )=1548.475 E(ELEC)=-23198.890 | | E(HARM)=32.484 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=7.503 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-20387.130 grad(E)=0.823 E(BOND)=569.173 E(ANGL)=174.689 | | E(DIHE)=455.003 E(IMPR)=29.557 E(VDW )=1546.893 E(ELEC)=-23206.372 | | E(HARM)=34.645 E(CDIH)=2.014 E(NCS )=0.000 E(NOE )=7.268 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 31 ------ stepsize= 0.0000 ----------------------- | Etotal =-20387.134 grad(E)=0.847 E(BOND)=569.228 E(ANGL)=174.790 | | E(DIHE)=455.018 E(IMPR)=29.576 E(VDW )=1546.849 E(ELEC)=-23206.595 | | E(HARM)=34.713 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=7.261 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0007 ----------------------- | Etotal =-20390.376 grad(E)=0.888 E(BOND)=568.297 E(ANGL)=175.083 | | E(DIHE)=455.621 E(IMPR)=30.164 E(VDW )=1545.826 E(ELEC)=-23212.019 | | E(HARM)=36.869 E(CDIH)=2.775 E(NCS )=0.000 E(NOE )=7.008 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= -0.0001 ----------------------- | Etotal =-20390.433 grad(E)=0.779 E(BOND)=568.147 E(ANGL)=174.948 | | E(DIHE)=455.549 E(IMPR)=30.090 E(VDW )=1545.934 E(ELEC)=-23211.387 | | E(HARM)=36.605 E(CDIH)=2.644 E(NCS )=0.000 E(NOE )=7.036 | | 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= 34 ------ stepsize= 0.0006 ----------------------- | Etotal =-20393.771 grad(E)=0.671 E(BOND)=568.574 E(ANGL)=175.892 | | E(DIHE)=455.839 E(IMPR)=30.617 E(VDW )=1544.818 E(ELEC)=-23216.778 | | E(HARM)=38.168 E(CDIH)=2.338 E(NCS )=0.000 E(NOE )=6.761 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-20393.960 grad(E)=0.818 E(BOND)=569.141 E(ANGL)=176.374 | | E(DIHE)=455.927 E(IMPR)=30.787 E(VDW )=1544.513 E(ELEC)=-23218.375 | | E(HARM)=38.656 E(CDIH)=2.332 E(NCS )=0.000 E(NOE )=6.684 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-20396.817 grad(E)=0.877 E(BOND)=569.668 E(ANGL)=178.172 | | E(DIHE)=456.487 E(IMPR)=31.619 E(VDW )=1543.074 E(ELEC)=-23225.775 | | E(HARM)=40.922 E(CDIH)=2.599 E(NCS )=0.000 E(NOE )=6.417 | | 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= 37 ------ stepsize= -0.0001 ----------------------- | Etotal =-20396.929 grad(E)=0.729 E(BOND)=569.185 E(ANGL)=177.758 | | E(DIHE)=456.394 E(IMPR)=31.476 E(VDW )=1543.291 E(ELEC)=-23224.572 | | E(HARM)=40.537 E(CDIH)=2.546 E(NCS )=0.000 E(NOE )=6.457 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-20399.899 grad(E)=0.606 E(BOND)=568.528 E(ANGL)=178.403 | | E(DIHE)=456.749 E(IMPR)=32.046 E(VDW )=1542.610 E(ELEC)=-23228.756 | | E(HARM)=41.988 E(CDIH)=2.179 E(NCS )=0.000 E(NOE )=6.354 | | E(COUP)=0.000 E(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 =-20400.130 grad(E)=0.769 E(BOND)=568.792 E(ANGL)=178.843 | | E(DIHE)=456.883 E(IMPR)=32.269 E(VDW )=1542.391 E(ELEC)=-23230.289 | | E(HARM)=42.548 E(CDIH)=2.111 E(NCS )=0.000 E(NOE )=6.321 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0007 ----------------------- | Etotal =-20402.222 grad(E)=0.901 E(BOND)=569.776 E(ANGL)=180.895 | | E(DIHE)=457.377 E(IMPR)=33.154 E(VDW )=1540.851 E(ELEC)=-23237.192 | | E(HARM)=44.570 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=6.302 | | E(COUP)=0.000 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> minimize powell nstep=40 drop=10 end POWELL: number of degrees of freedom= 14967 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-20446.791 grad(E)=0.915 E(BOND)=569.776 E(ANGL)=180.895 | | E(DIHE)=457.377 E(IMPR)=33.154 E(VDW )=1540.851 E(ELEC)=-23237.192 | | E(HARM)=0.000 E(CDIH)=2.045 E(NCS )=0.000 E(NOE )=6.302 | | E(COUP)=0.000 E(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= 0.0008 ----------------------- | Etotal =-20444.357 grad(E)=1.959 E(BOND)=572.268 E(ANGL)=178.680 | | E(DIHE)=457.465 E(IMPR)=33.432 E(VDW )=1540.784 E(ELEC)=-23235.580 | | E(HARM)=0.054 E(CDIH)=2.237 E(NCS )=0.000 E(NOE )=6.303 | | 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= 3 ------ stepsize= 0.0003 ----------------------- | Etotal =-20448.801 grad(E)=0.568 E(BOND)=568.331 E(ANGL)=179.632 | | E(DIHE)=457.408 E(IMPR)=33.262 E(VDW )=1540.811 E(ELEC)=-23236.545 | | E(HARM)=0.009 E(CDIH)=1.992 E(NCS )=0.000 E(NOE )=6.299 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 4 ------ stepsize= 0.0003 ----------------------- | Etotal =-20450.019 grad(E)=0.402 E(BOND)=568.248 E(ANGL)=179.258 | | E(DIHE)=457.410 E(IMPR)=33.436 E(VDW )=1540.596 E(ELEC)=-23237.244 | | E(HARM)=0.021 E(CDIH)=1.942 E(NCS )=0.000 E(NOE )=6.312 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0004 ----------------------- | Etotal =-20450.640 grad(E)=0.530 E(BOND)=568.720 E(ANGL)=179.025 | | E(DIHE)=457.417 E(IMPR)=33.678 E(VDW )=1540.320 E(ELEC)=-23238.187 | | E(HARM)=0.054 E(CDIH)=2.001 E(NCS )=0.000 E(NOE )=6.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 6 ------ stepsize= 0.0008 ----------------------- | Etotal =-20452.470 grad(E)=0.576 E(BOND)=568.541 E(ANGL)=179.159 | | E(DIHE)=457.546 E(IMPR)=34.269 E(VDW )=1539.634 E(ELEC)=-23240.213 | | E(HARM)=0.146 E(CDIH)=2.061 E(NCS )=0.000 E(NOE )=6.388 | | 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= 7 ------ stepsize= 0.0001 ----------------------- | Etotal =-20452.502 grad(E)=0.658 E(BOND)=568.673 E(ANGL)=179.239 | | E(DIHE)=457.566 E(IMPR)=34.361 E(VDW )=1539.536 E(ELEC)=-23240.517 | | E(HARM)=0.166 E(CDIH)=2.078 E(NCS )=0.000 E(NOE )=6.397 | | E(COUP)=0.000 E(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 =-20454.982 grad(E)=0.523 E(BOND)=568.023 E(ANGL)=180.606 | | E(DIHE)=457.771 E(IMPR)=35.226 E(VDW )=1538.708 E(ELEC)=-23244.534 | | E(HARM)=0.372 E(CDIH)=2.312 E(NCS )=0.000 E(NOE )=6.534 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-20455.292 grad(E)=0.712 E(BOND)=568.178 E(ANGL)=181.556 | | E(DIHE)=457.878 E(IMPR)=35.678 E(VDW )=1538.333 E(ELEC)=-23246.545 | | E(HARM)=0.519 E(CDIH)=2.498 E(NCS )=0.000 E(NOE )=6.612 | | 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= 10 ------ stepsize= 0.0007 ----------------------- | Etotal =-20457.515 grad(E)=0.823 E(BOND)=568.603 E(ANGL)=184.746 | | E(DIHE)=458.289 E(IMPR)=37.229 E(VDW )=1536.833 E(ELEC)=-23253.164 | | E(HARM)=1.126 E(CDIH)=2.077 E(NCS )=0.000 E(NOE )=6.744 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-20457.609 grad(E)=0.679 E(BOND)=568.252 E(ANGL)=184.111 | | E(DIHE)=458.219 E(IMPR)=36.961 E(VDW )=1537.068 E(ELEC)=-23252.053 | | E(HARM)=1.004 E(CDIH)=2.109 E(NCS )=0.000 E(NOE )=6.719 | | 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= 12 ------ stepsize= 0.0006 ----------------------- | Etotal =-20460.037 grad(E)=0.561 E(BOND)=568.088 E(ANGL)=185.951 | | E(DIHE)=458.512 E(IMPR)=38.236 E(VDW )=1535.852 E(ELEC)=-23257.037 | | E(HARM)=1.614 E(CDIH)=1.972 E(NCS )=0.000 E(NOE )=6.774 | | 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= 13 ------ stepsize= 0.0001 ----------------------- | Etotal =-20460.095 grad(E)=0.650 E(BOND)=568.284 E(ANGL)=186.365 | | E(DIHE)=458.566 E(IMPR)=38.471 E(VDW )=1535.648 E(ELEC)=-23257.934 | | E(HARM)=1.744 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=6.786 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-20462.326 grad(E)=0.671 E(BOND)=568.884 E(ANGL)=188.695 | | E(DIHE)=459.005 E(IMPR)=39.875 E(VDW )=1534.436 E(ELEC)=-23264.364 | | E(HARM)=2.627 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=6.730 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-20462.326 grad(E)=0.660 E(BOND)=568.848 E(ANGL)=188.647 | | E(DIHE)=458.998 E(IMPR)=39.850 E(VDW )=1534.456 E(ELEC)=-23264.252 | | E(HARM)=2.610 E(CDIH)=1.786 E(NCS )=0.000 E(NOE )=6.731 | | 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= 16 ------ stepsize= 0.0007 ----------------------- | Etotal =-20464.696 grad(E)=0.670 E(BOND)=568.572 E(ANGL)=189.957 | | E(DIHE)=459.410 E(IMPR)=41.138 E(VDW )=1533.559 E(ELEC)=-23269.545 | | E(HARM)=3.652 E(CDIH)=1.957 E(NCS )=0.000 E(NOE )=6.604 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 17 ------ stepsize= 0.0000 ----------------------- | Etotal =-20464.703 grad(E)=0.706 E(BOND)=568.625 E(ANGL)=190.055 | | E(DIHE)=459.433 E(IMPR)=41.210 E(VDW )=1533.513 E(ELEC)=-23269.837 | | E(HARM)=3.716 E(CDIH)=1.984 E(NCS )=0.000 E(NOE )=6.598 | | E(COUP)=0.000 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 696322 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 18 ------ stepsize= 0.0006 ----------------------- | Etotal =-20467.288 grad(E)=0.634 E(BOND)=568.304 E(ANGL)=191.928 | | E(DIHE)=459.968 E(IMPR)=42.414 E(VDW )=1532.643 E(ELEC)=-23275.951 | | E(HARM)=5.012 E(CDIH)=1.935 E(NCS )=0.000 E(NOE )=6.459 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 19 ------ stepsize= 0.0001 ----------------------- | Etotal =-20467.313 grad(E)=0.696 E(BOND)=568.420 E(ANGL)=192.192 | | E(DIHE)=460.027 E(IMPR)=42.548 E(VDW )=1532.557 E(ELEC)=-23276.618 | | E(HARM)=5.168 E(CDIH)=1.948 E(NCS )=0.000 E(NOE )=6.446 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 20 ------ stepsize= 0.0007 ----------------------- | Etotal =-20470.397 grad(E)=0.659 E(BOND)=567.677 E(ANGL)=193.657 | | E(DIHE)=460.479 E(IMPR)=43.590 E(VDW )=1532.025 E(ELEC)=-23282.816 | | E(HARM)=6.759 E(CDIH)=1.887 E(NCS )=0.000 E(NOE )=6.345 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0002 ----------------------- | Etotal =-20470.542 grad(E)=0.810 E(BOND)=567.850 E(ANGL)=194.220 | | E(DIHE)=460.604 E(IMPR)=43.881 E(VDW )=1531.907 E(ELEC)=-23284.491 | | E(HARM)=7.236 E(CDIH)=1.926 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 | ------------------------------------------------------------------------------- --------------- cycle= 22 ------ stepsize= 0.0007 ----------------------- | Etotal =-20473.257 grad(E)=0.748 E(BOND)=567.023 E(ANGL)=195.685 | | E(DIHE)=461.296 E(IMPR)=44.937 E(VDW )=1531.345 E(ELEC)=-23291.408 | | E(HARM)=9.624 E(CDIH)=2.026 E(NCS )=0.000 E(NOE )=6.215 | | 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= 23 ------ stepsize= -0.0001 ----------------------- | Etotal =-20473.330 grad(E)=0.634 E(BOND)=566.855 E(ANGL)=195.374 | | E(DIHE)=461.198 E(IMPR)=44.784 E(VDW )=1531.409 E(ELEC)=-23290.439 | | E(HARM)=9.263 E(CDIH)=2.000 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 | ------------------------------------------------------------------------------- --------------- cycle= 24 ------ stepsize= 0.0006 ----------------------- | Etotal =-20475.458 grad(E)=0.546 E(BOND)=567.281 E(ANGL)=195.943 | | E(DIHE)=461.556 E(IMPR)=45.054 E(VDW )=1530.503 E(ELEC)=-23294.518 | | E(HARM)=10.544 E(CDIH)=1.995 E(NCS )=0.000 E(NOE )=6.184 | | E(COUP)=0.000 E(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 =-20475.605 grad(E)=0.692 E(BOND)=567.771 E(ANGL)=196.264 | | E(DIHE)=461.681 E(IMPR)=45.153 E(VDW )=1530.212 E(ELEC)=-23295.910 | | E(HARM)=11.009 E(CDIH)=2.041 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 | ------------------------------------------------------------------------------- --------------- cycle= 26 ------ stepsize= 0.0006 ----------------------- | Etotal =-20477.718 grad(E)=0.658 E(BOND)=568.751 E(ANGL)=196.422 | | E(DIHE)=462.037 E(IMPR)=45.296 E(VDW )=1528.917 E(ELEC)=-23300.419 | | E(HARM)=12.824 E(CDIH)=2.255 E(NCS )=0.000 E(NOE )=6.199 | | 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= 27 ------ stepsize= 0.0000 ----------------------- | Etotal =-20477.730 grad(E)=0.610 E(BOND)=568.579 E(ANGL)=196.376 | | E(DIHE)=462.011 E(IMPR)=45.284 E(VDW )=1529.003 E(ELEC)=-23300.101 | | E(HARM)=12.689 E(CDIH)=2.230 E(NCS )=0.000 E(NOE )=6.196 | | E(COUP)=0.000 E(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 =-20479.616 grad(E)=0.507 E(BOND)=569.346 E(ANGL)=196.671 | | E(DIHE)=462.238 E(IMPR)=45.227 E(VDW )=1527.885 E(ELEC)=-23302.918 | | E(HARM)=13.969 E(CDIH)=1.761 E(NCS )=0.000 E(NOE )=6.204 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-20479.670 grad(E)=0.584 E(BOND)=569.653 E(ANGL)=196.808 | | E(DIHE)=462.285 E(IMPR)=45.221 E(VDW )=1527.675 E(ELEC)=-23303.479 | | E(HARM)=14.238 E(CDIH)=1.723 E(NCS )=0.000 E(NOE )=6.207 | | E(COUP)=0.000 E(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= 0.0007 ----------------------- | Etotal =-20480.789 grad(E)=0.702 E(BOND)=569.638 E(ANGL)=197.408 | | E(DIHE)=462.391 E(IMPR)=45.056 E(VDW )=1526.503 E(ELEC)=-23305.538 | | E(HARM)=15.603 E(CDIH)=1.885 E(NCS )=0.000 E(NOE )=6.265 | | 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= 31 ------ stepsize= -0.0002 ----------------------- | Etotal =-20480.975 grad(E)=0.491 E(BOND)=569.347 E(ANGL)=197.139 | | E(DIHE)=462.360 E(IMPR)=45.094 E(VDW )=1526.812 E(ELEC)=-23304.970 | | E(HARM)=15.214 E(CDIH)=1.782 E(NCS )=0.000 E(NOE )=6.247 | | E(COUP)=0.000 E(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 =-20482.128 grad(E)=0.385 E(BOND)=568.218 E(ANGL)=197.622 | | E(DIHE)=462.454 E(IMPR)=45.001 E(VDW )=1526.349 E(ELEC)=-23305.743 | | E(HARM)=15.806 E(CDIH)=1.855 E(NCS )=0.000 E(NOE )=6.310 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 33 ------ stepsize= 0.0002 ----------------------- | Etotal =-20482.209 grad(E)=0.484 E(BOND)=568.001 E(ANGL)=197.869 | | E(DIHE)=462.487 E(IMPR)=44.975 E(VDW )=1526.200 E(ELEC)=-23306.009 | | E(HARM)=16.017 E(CDIH)=1.917 E(NCS )=0.000 E(NOE )=6.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 34 ------ stepsize= 0.0007 ----------------------- | Etotal =-20482.959 grad(E)=0.581 E(BOND)=567.611 E(ANGL)=198.674 | | E(DIHE)=462.667 E(IMPR)=44.920 E(VDW )=1525.895 E(ELEC)=-23307.572 | | E(HARM)=16.684 E(CDIH)=1.754 E(NCS )=0.000 E(NOE )=6.409 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 35 ------ stepsize= -0.0002 ----------------------- | Etotal =-20483.074 grad(E)=0.418 E(BOND)=567.515 E(ANGL)=198.393 | | E(DIHE)=462.618 E(IMPR)=44.931 E(VDW )=1525.969 E(ELEC)=-23307.152 | | E(HARM)=16.498 E(CDIH)=1.768 E(NCS )=0.000 E(NOE )=6.387 | | E(COUP)=0.000 E(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 =-20483.883 grad(E)=0.352 E(BOND)=567.148 E(ANGL)=198.056 | | E(DIHE)=462.745 E(IMPR)=44.973 E(VDW )=1526.076 E(ELEC)=-23307.943 | | E(HARM)=16.769 E(CDIH)=1.836 E(NCS )=0.000 E(NOE )=6.456 | | 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= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-20483.940 grad(E)=0.446 E(BOND)=567.170 E(ANGL)=197.987 | | E(DIHE)=462.789 E(IMPR)=44.991 E(VDW )=1526.119 E(ELEC)=-23308.214 | | E(HARM)=16.867 E(CDIH)=1.870 E(NCS )=0.000 E(NOE )=6.481 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 38 ------ stepsize= 0.0006 ----------------------- | Etotal =-20484.745 grad(E)=0.415 E(BOND)=567.210 E(ANGL)=197.688 | | E(DIHE)=463.015 E(IMPR)=45.130 E(VDW )=1526.089 E(ELEC)=-23309.309 | | E(HARM)=17.174 E(CDIH)=1.678 E(NCS )=0.000 E(NOE )=6.580 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 39 ------ stepsize= 0.0000 ----------------------- | Etotal =-20484.748 grad(E)=0.393 E(BOND)=567.183 E(ANGL)=197.694 | | E(DIHE)=463.002 E(IMPR)=45.121 E(VDW )=1526.089 E(ELEC)=-23309.247 | | E(HARM)=17.155 E(CDIH)=1.680 E(NCS )=0.000 E(NOE )=6.574 | | E(COUP)=0.000 E(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 =-20485.472 grad(E)=0.362 E(BOND)=567.915 E(ANGL)=196.900 | | E(DIHE)=463.151 E(IMPR)=45.272 E(VDW )=1525.940 E(ELEC)=-23310.333 | | E(HARM)=17.313 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=6.599 | | 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 | ------------------------------------------------------------------------------- POWELL: STEP number limit. Normal termination POWELL: Current coordinates set to last minimum X-PLOR> vector do (refx=x) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> X-PLOR> vector do (mass =50) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (mass=1000) (resname ani) SELRPN: 0 atoms have been selected out of 4989 X-PLOR> vector do (fbeta = 0) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28165 -7.04292 -26.22874 velocity [A/ps] : 0.00724 0.01614 0.01985 ang. mom. [amu A/ps] : -33858.76967 86017.28211 57218.04862 kin. ener. [Kcal/mol] : 0.21073 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28165 -7.04292 -26.22874 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)=-19010.457 E(kin)=1492.328 temperature=100.351 | | Etotal =-20502.785 grad(E)=0.403 E(BOND)=567.915 E(ANGL)=196.900 | | E(DIHE)=463.151 E(IMPR)=45.272 E(VDW )=1525.940 E(ELEC)=-23310.333 | | E(HARM)=0.000 E(CDIH)=1.771 E(NCS )=0.000 E(NOE )=6.599 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-17271.199 E(kin)=1238.788 temperature=83.301 | | Etotal =-18509.987 grad(E)=16.411 E(BOND)=1108.008 E(ANGL)=573.096 | | E(DIHE)=477.078 E(IMPR)=73.611 E(VDW )=1534.653 E(ELEC)=-22652.152 | | E(HARM)=360.306 E(CDIH)=4.687 E(NCS )=0.000 E(NOE )=10.726 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17992.916 E(kin)=1202.800 temperature=80.881 | | Etotal =-19195.716 grad(E)=12.876 E(BOND)=856.769 E(ANGL)=456.983 | | E(DIHE)=467.781 E(IMPR)=60.473 E(VDW )=1567.096 E(ELEC)=-22922.622 | | E(HARM)=304.032 E(CDIH)=3.965 E(NCS )=0.000 E(NOE )=9.807 | | 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 50 steps ----------------------- | E(kin)+E(total)=560.221 E(kin)=154.322 temperature=10.377 | | Etotal =487.063 grad(E)=2.518 E(BOND)=88.888 E(ANGL)=88.652 | | E(DIHE)=3.983 E(IMPR)=8.236 E(VDW )=36.413 E(ELEC)=261.172 | | E(HARM)=123.804 E(CDIH)=0.834 E(NCS )=0.000 E(NOE )=1.646 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696625 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696315 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-17539.220 E(kin)=1510.833 temperature=101.595 | | Etotal =-19050.053 grad(E)=15.227 E(BOND)=851.892 E(ANGL)=563.212 | | E(DIHE)=487.621 E(IMPR)=70.542 E(VDW )=1611.812 E(ELEC)=-22985.832 | | E(HARM)=332.940 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=12.824 | | E(COUP)=0.000 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)=-17350.870 E(kin)=1542.034 temperature=103.693 | | Etotal =-18892.904 grad(E)=14.607 E(BOND)=915.151 E(ANGL)=530.318 | | E(DIHE)=484.209 E(IMPR)=76.991 E(VDW )=1547.170 E(ELEC)=-22822.795 | | E(HARM)=360.044 E(CDIH)=5.084 E(NCS )=0.000 E(NOE )=10.924 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.829 E(kin)=124.525 temperature=8.374 | | Etotal =177.575 grad(E)=1.820 E(BOND)=85.438 E(ANGL)=64.540 | | E(DIHE)=2.888 E(IMPR)=4.990 E(VDW )=34.459 E(ELEC)=120.416 | | E(HARM)=19.454 E(CDIH)=1.397 E(NCS )=0.000 E(NOE )=1.137 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-17671.893 E(kin)=1372.417 temperature=92.287 | | Etotal =-19044.310 grad(E)=13.741 E(BOND)=885.960 E(ANGL)=493.650 | | E(DIHE)=475.995 E(IMPR)=68.732 E(VDW )=1557.133 E(ELEC)=-22872.708 | | E(HARM)=332.038 E(CDIH)=4.525 E(NCS )=0.000 E(NOE )=10.366 | | 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 100 steps ----------------------- | E(kin)+E(total)=516.759 E(kin)=220.070 temperature=14.798 | | Etotal =396.617 grad(E)=2.361 E(BOND)=91.937 E(ANGL)=85.772 | | E(DIHE)=8.921 E(IMPR)=10.704 E(VDW )=36.823 E(ELEC)=209.397 | | E(HARM)=92.937 E(CDIH)=1.279 E(NCS )=0.000 E(NOE )=1.521 | | E(COUP)=0.000 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 696502 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696771 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-17451.864 E(kin)=1499.677 temperature=100.845 | | Etotal =-18951.542 grad(E)=14.094 E(BOND)=898.838 E(ANGL)=511.059 | | E(DIHE)=491.068 E(IMPR)=70.052 E(VDW )=1591.657 E(ELEC)=-22876.679 | | E(HARM)=350.596 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=8.025 | | 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)=-17492.789 E(kin)=1472.197 temperature=98.997 | | Etotal =-18964.986 grad(E)=14.259 E(BOND)=909.422 E(ANGL)=516.804 | | E(DIHE)=490.851 E(IMPR)=67.814 E(VDW )=1593.140 E(ELEC)=-22903.612 | | E(HARM)=345.058 E(CDIH)=4.447 E(NCS )=0.000 E(NOE )=11.088 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=41.230 E(kin)=89.474 temperature=6.017 | | Etotal =92.621 grad(E)=1.317 E(BOND)=68.631 E(ANGL)=38.443 | | E(DIHE)=1.491 E(IMPR)=1.148 E(VDW )=11.047 E(ELEC)=39.586 | | E(HARM)=15.290 E(CDIH)=0.995 E(NCS )=0.000 E(NOE )=0.995 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-17612.192 E(kin)=1405.677 temperature=94.524 | | Etotal =-19017.869 grad(E)=13.914 E(BOND)=893.781 E(ANGL)=501.368 | | E(DIHE)=480.947 E(IMPR)=68.426 E(VDW )=1569.136 E(ELEC)=-22883.010 | | E(HARM)=336.378 E(CDIH)=4.499 E(NCS )=0.000 E(NOE )=10.606 | | 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 150 steps ----------------------- | E(kin)+E(total)=430.954 E(kin)=192.790 temperature=12.964 | | Etotal =330.345 grad(E)=2.087 E(BOND)=85.600 E(ANGL)=74.272 | | E(DIHE)=10.141 E(IMPR)=8.776 E(VDW )=35.111 E(ELEC)=173.107 | | E(HARM)=76.640 E(CDIH)=1.193 E(NCS )=0.000 E(NOE )=1.410 | | 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 696611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696138 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17533.253 E(kin)=1471.043 temperature=98.919 | | Etotal =-19004.296 grad(E)=14.172 E(BOND)=881.399 E(ANGL)=505.463 | | E(DIHE)=476.012 E(IMPR)=69.071 E(VDW )=1539.729 E(ELEC)=-22833.967 | | E(HARM)=344.761 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=8.764 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17484.354 E(kin)=1501.521 temperature=100.969 | | Etotal =-18985.875 grad(E)=14.255 E(BOND)=889.668 E(ANGL)=502.546 | | E(DIHE)=484.108 E(IMPR)=74.435 E(VDW )=1573.309 E(ELEC)=-22872.665 | | E(HARM)=348.922 E(CDIH)=4.143 E(NCS )=0.000 E(NOE )=9.659 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=25.282 E(kin)=61.860 temperature=4.160 | | Etotal =63.173 grad(E)=0.666 E(BOND)=59.251 E(ANGL)=19.709 | | E(DIHE)=4.693 E(IMPR)=4.742 E(VDW )=29.269 E(ELEC)=40.203 | | E(HARM)=4.036 E(CDIH)=0.812 E(NCS )=0.000 E(NOE )=1.696 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17580.232 E(kin)=1429.638 temperature=96.135 | | Etotal =-19009.870 grad(E)=13.999 E(BOND)=892.753 E(ANGL)=501.663 | | E(DIHE)=481.737 E(IMPR)=69.928 E(VDW )=1570.179 E(ELEC)=-22880.424 | | E(HARM)=339.514 E(CDIH)=4.410 E(NCS )=0.000 E(NOE )=10.369 | | E(COUP)=0.000 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)=377.512 E(kin)=174.800 temperature=11.754 | | Etotal =288.159 grad(E)=1.843 E(BOND)=79.852 E(ANGL)=65.074 | | E(DIHE)=9.193 E(IMPR)=8.376 E(VDW )=33.794 E(ELEC)=151.323 | | E(HARM)=66.625 E(CDIH)=1.120 E(NCS )=0.000 E(NOE )=1.542 | | E(COUP)=0.000 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] : 9.28227 -7.04227 -26.22973 velocity [A/ps] : -0.00882 0.00055 0.00582 ang. mom. [amu A/ps] : -74470.93770 30817.63588-123699.69359 kin. ener. [Kcal/mol] : 0.03335 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28227 -7.04227 -26.22973 velocity [A/ps] : 0.02969 0.02340 -0.00682 ang. mom. [amu A/ps] : 87150.42725-211824.46933 29092.33058 kin. ener. [Kcal/mol] : 0.43984 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28227 -7.04227 -26.22973 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)=-16393.469 E(kin)=2955.588 temperature=198.747 | | Etotal =-19349.058 grad(E)=13.802 E(BOND)=881.399 E(ANGL)=505.463 | | E(DIHE)=476.012 E(IMPR)=69.071 E(VDW )=1539.729 E(ELEC)=-22833.967 | | E(HARM)=0.000 E(CDIH)=4.470 E(NCS )=0.000 E(NOE )=8.764 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696139 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696251 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-14179.193 E(kin)=2792.020 temperature=187.747 | | Etotal =-16971.213 grad(E)=22.629 E(BOND)=1528.529 E(ANGL)=914.068 | | E(DIHE)=492.030 E(IMPR)=103.040 E(VDW )=1567.432 E(ELEC)=-22287.578 | | E(HARM)=692.688 E(CDIH)=4.439 E(NCS )=0.000 E(NOE )=14.139 | | E(COUP)=0.000 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)=-15072.901 E(kin)=2610.731 temperature=175.557 | | Etotal =-17683.631 grad(E)=20.137 E(BOND)=1278.613 E(ANGL)=779.840 | | E(DIHE)=484.529 E(IMPR)=84.534 E(VDW )=1570.142 E(ELEC)=-22498.740 | | E(HARM)=598.930 E(CDIH)=6.082 E(NCS )=0.000 E(NOE )=12.437 | | 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)=723.789 E(kin)=191.080 temperature=12.849 | | Etotal =613.711 grad(E)=1.805 E(BOND)=114.622 E(ANGL)=94.717 | | E(DIHE)=5.683 E(IMPR)=9.099 E(VDW )=16.022 E(ELEC)=207.462 | | E(HARM)=238.094 E(CDIH)=1.263 E(NCS )=0.000 E(NOE )=2.751 | | E(COUP)=0.000 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 696234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696023 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695756 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-14440.860 E(kin)=2983.687 temperature=200.636 | | Etotal =-17424.547 grad(E)=22.240 E(BOND)=1379.967 E(ANGL)=893.085 | | E(DIHE)=489.534 E(IMPR)=85.251 E(VDW )=1618.599 E(ELEC)=-22548.895 | | E(HARM)=635.327 E(CDIH)=6.434 E(NCS )=0.000 E(NOE )=16.152 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14250.245 E(kin)=3024.035 temperature=203.349 | | Etotal =-17274.280 grad(E)=21.691 E(BOND)=1383.280 E(ANGL)=874.393 | | E(DIHE)=493.990 E(IMPR)=93.981 E(VDW )=1580.869 E(ELEC)=-22380.017 | | E(HARM)=660.396 E(CDIH)=6.539 E(NCS )=0.000 E(NOE )=12.290 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=111.340 E(kin)=110.862 temperature=7.455 | | Etotal =167.292 grad(E)=1.116 E(BOND)=85.117 E(ANGL)=59.441 | | E(DIHE)=2.438 E(IMPR)=7.253 E(VDW )=32.802 E(ELEC)=117.813 | | E(HARM)=22.035 E(CDIH)=1.975 E(NCS )=0.000 E(NOE )=1.757 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-14661.573 E(kin)=2817.383 temperature=189.453 | | Etotal =-17478.956 grad(E)=20.914 E(BOND)=1330.947 E(ANGL)=827.117 | | E(DIHE)=489.260 E(IMPR)=89.257 E(VDW )=1575.505 E(ELEC)=-22439.379 | | E(HARM)=629.663 E(CDIH)=6.310 E(NCS )=0.000 E(NOE )=12.364 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=661.304 E(kin)=259.048 temperature=17.420 | | Etotal =494.172 grad(E)=1.690 E(BOND)=113.711 E(ANGL)=92.127 | | E(DIHE)=6.442 E(IMPR)=9.487 E(VDW )=26.365 E(ELEC)=178.840 | | E(HARM)=171.848 E(CDIH)=1.673 E(NCS )=0.000 E(NOE )=2.309 | | E(COUP)=0.000 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 695594 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696048 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-14294.641 E(kin)=2939.575 temperature=197.670 | | Etotal =-17234.216 grad(E)=21.704 E(BOND)=1376.888 E(ANGL)=859.573 | | E(DIHE)=490.918 E(IMPR)=84.083 E(VDW )=1601.190 E(ELEC)=-22339.542 | | E(HARM)=669.931 E(CDIH)=5.717 E(NCS )=0.000 E(NOE )=17.026 | | E(COUP)=0.000 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)=-14383.423 E(kin)=2947.938 temperature=198.232 | | Etotal =-17331.362 grad(E)=21.442 E(BOND)=1367.361 E(ANGL)=845.711 | | E(DIHE)=493.383 E(IMPR)=83.381 E(VDW )=1581.366 E(ELEC)=-22395.689 | | E(HARM)=670.776 E(CDIH)=7.071 E(NCS )=0.000 E(NOE )=15.277 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.488 E(kin)=83.506 temperature=5.615 | | Etotal =99.775 grad(E)=0.964 E(BOND)=77.641 E(ANGL)=47.406 | | E(DIHE)=1.369 E(IMPR)=2.510 E(VDW )=23.410 E(ELEC)=57.146 | | E(HARM)=16.933 E(CDIH)=1.857 E(NCS )=0.000 E(NOE )=1.217 | | E(COUP)=0.000 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)=-14568.856 E(kin)=2860.901 temperature=192.379 | | Etotal =-17429.758 grad(E)=21.090 E(BOND)=1343.085 E(ANGL)=833.315 | | E(DIHE)=490.634 E(IMPR)=87.299 E(VDW )=1577.459 E(ELEC)=-22424.815 | | E(HARM)=643.367 E(CDIH)=6.564 E(NCS )=0.000 E(NOE )=13.335 | | E(COUP)=0.000 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)=556.471 E(kin)=225.498 temperature=15.163 | | Etotal =413.477 grad(E)=1.508 E(BOND)=104.519 E(ANGL)=80.524 | | E(DIHE)=5.663 E(IMPR)=8.353 E(VDW )=25.568 E(ELEC)=151.114 | | E(HARM)=141.982 E(CDIH)=1.774 E(NCS )=0.000 E(NOE )=2.436 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 696222 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14462.414 E(kin)=3167.426 temperature=212.991 | | Etotal =-17629.840 grad(E)=19.899 E(BOND)=1242.151 E(ANGL)=803.580 | | E(DIHE)=488.061 E(IMPR)=83.230 E(VDW )=1572.835 E(ELEC)=-22467.868 | | E(HARM)=622.030 E(CDIH)=7.533 E(NCS )=0.000 E(NOE )=18.608 | | E(COUP)=0.000 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)=-14335.747 E(kin)=3007.933 temperature=202.266 | | Etotal =-17343.680 grad(E)=21.496 E(BOND)=1365.051 E(ANGL)=852.104 | | E(DIHE)=488.345 E(IMPR)=88.495 E(VDW )=1608.472 E(ELEC)=-22430.025 | | E(HARM)=662.022 E(CDIH)=7.286 E(NCS )=0.000 E(NOE )=14.569 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=48.775 E(kin)=70.715 temperature=4.755 | | Etotal =100.050 grad(E)=0.807 E(BOND)=71.993 E(ANGL)=38.747 | | E(DIHE)=1.476 E(IMPR)=2.853 E(VDW )=17.310 E(ELEC)=84.989 | | E(HARM)=14.029 E(CDIH)=2.363 E(NCS )=0.000 E(NOE )=3.564 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-14510.579 E(kin)=2897.659 temperature=194.851 | | Etotal =-17408.238 grad(E)=21.192 E(BOND)=1348.577 E(ANGL)=838.012 | | E(DIHE)=490.062 E(IMPR)=87.598 E(VDW )=1585.212 E(ELEC)=-22426.118 | | E(HARM)=648.031 E(CDIH)=6.744 E(NCS )=0.000 E(NOE )=13.643 | | 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 200 steps ----------------------- | E(kin)+E(total)=492.979 E(kin)=208.424 temperature=14.015 | | Etotal =363.475 grad(E)=1.378 E(BOND)=97.875 E(ANGL)=72.833 | | E(DIHE)=5.058 E(IMPR)=7.391 E(VDW )=27.304 E(ELEC)=137.613 | | E(HARM)=123.425 E(CDIH)=1.963 E(NCS )=0.000 E(NOE )=2.813 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.28302 -7.04230 -26.22847 velocity [A/ps] : -0.00397 -0.03650 0.01562 ang. mom. [amu A/ps] : -67139.14467 -95223.96182 66668.07371 kin. ener. [Kcal/mol] : 0.47455 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28302 -7.04230 -26.22847 velocity [A/ps] : 0.02330 -0.01247 0.02660 ang. mom. [amu A/ps] :-356765.45159 -66409.50367 60131.92025 kin. ener. [Kcal/mol] : 0.41911 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28302 -7.04230 -26.22847 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)=-13681.653 E(kin)=4570.217 temperature=307.321 | | Etotal =-18251.870 grad(E)=19.446 E(BOND)=1242.151 E(ANGL)=803.580 | | E(DIHE)=488.061 E(IMPR)=83.230 E(VDW )=1572.835 E(ELEC)=-22467.868 | | E(HARM)=0.000 E(CDIH)=7.533 E(NCS )=0.000 E(NOE )=18.608 | | E(COUP)=0.000 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 695467 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695377 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695326 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-11021.962 E(kin)=4244.371 temperature=285.410 | | Etotal =-15266.334 grad(E)=27.183 E(BOND)=2028.100 E(ANGL)=1265.315 | | E(DIHE)=510.256 E(IMPR)=110.439 E(VDW )=1514.944 E(ELEC)=-21765.967 | | E(HARM)=1038.329 E(CDIH)=10.841 E(NCS )=0.000 E(NOE )=21.409 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12139.089 E(kin)=4020.546 temperature=270.359 | | Etotal =-16159.635 grad(E)=25.089 E(BOND)=1698.872 E(ANGL)=1100.651 | | E(DIHE)=495.145 E(IMPR)=96.303 E(VDW )=1601.532 E(ELEC)=-22043.062 | | E(HARM)=863.364 E(CDIH)=7.906 E(NCS )=0.000 E(NOE )=19.654 | | E(COUP)=0.000 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)=893.180 E(kin)=233.764 temperature=15.719 | | Etotal =785.630 grad(E)=1.719 E(BOND)=133.335 E(ANGL)=116.139 | | E(DIHE)=5.661 E(IMPR)=8.912 E(VDW )=87.812 E(ELEC)=331.866 | | E(HARM)=343.878 E(CDIH)=2.495 E(NCS )=0.000 E(NOE )=3.017 | | E(COUP)=0.000 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 694984 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694869 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694903 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-11214.867 E(kin)=4470.873 temperature=300.641 | | Etotal =-15685.740 grad(E)=27.458 E(BOND)=1875.157 E(ANGL)=1254.066 | | E(DIHE)=507.771 E(IMPR)=108.625 E(VDW )=1679.535 E(ELEC)=-22108.053 | | E(HARM)=975.100 E(CDIH)=9.065 E(NCS )=0.000 E(NOE )=12.992 | | E(COUP)=0.000 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)=-11003.624 E(kin)=4500.709 temperature=302.647 | | Etotal =-15504.333 grad(E)=26.870 E(BOND)=1859.368 E(ANGL)=1223.235 | | E(DIHE)=510.035 E(IMPR)=112.838 E(VDW )=1587.188 E(ELEC)=-21797.436 | | E(HARM)=972.280 E(CDIH)=10.111 E(NCS )=0.000 E(NOE )=18.049 | | 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)=121.463 E(kin)=126.224 temperature=8.488 | | Etotal =190.429 grad(E)=0.948 E(BOND)=116.391 E(ANGL)=71.450 | | E(DIHE)=1.833 E(IMPR)=5.127 E(VDW )=46.126 E(ELEC)=177.368 | | E(HARM)=30.210 E(CDIH)=1.980 E(NCS )=0.000 E(NOE )=1.848 | | E(COUP)=0.000 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)=-11571.356 E(kin)=4260.627 temperature=286.503 | | Etotal =-15831.984 grad(E)=25.979 E(BOND)=1779.120 E(ANGL)=1161.943 | | E(DIHE)=502.590 E(IMPR)=104.570 E(VDW )=1594.360 E(ELEC)=-21920.249 | | E(HARM)=917.822 E(CDIH)=9.009 E(NCS )=0.000 E(NOE )=18.851 | | E(COUP)=0.000 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)=853.570 E(kin)=304.841 temperature=20.499 | | Etotal =658.858 grad(E)=1.649 E(BOND)=148.668 E(ANGL)=114.251 | | E(DIHE)=8.551 E(IMPR)=11.010 E(VDW )=70.504 E(ELEC)=293.054 | | E(HARM)=250.096 E(CDIH)=2.507 E(NCS )=0.000 E(NOE )=2.627 | | E(COUP)=0.000 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 695596 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695930 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-11173.018 E(kin)=4374.920 temperature=294.189 | | Etotal =-15547.938 grad(E)=26.891 E(BOND)=1780.981 E(ANGL)=1272.010 | | E(DIHE)=509.062 E(IMPR)=106.723 E(VDW )=1665.656 E(ELEC)=-21873.417 | | E(HARM)=964.807 E(CDIH)=9.456 E(NCS )=0.000 E(NOE )=16.785 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11241.301 E(kin)=4450.829 temperature=299.293 | | Etotal =-15692.131 grad(E)=26.449 E(BOND)=1807.899 E(ANGL)=1196.339 | | E(DIHE)=507.240 E(IMPR)=102.025 E(VDW )=1644.296 E(ELEC)=-21959.506 | | E(HARM)=984.922 E(CDIH)=10.638 E(NCS )=0.000 E(NOE )=14.016 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.424 E(kin)=92.243 temperature=6.203 | | Etotal =101.629 grad(E)=0.982 E(BOND)=102.909 E(ANGL)=62.836 | | E(DIHE)=2.928 E(IMPR)=4.175 E(VDW )=25.704 E(ELEC)=87.866 | | E(HARM)=21.468 E(CDIH)=1.916 E(NCS )=0.000 E(NOE )=2.424 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-11461.338 E(kin)=4324.028 temperature=290.766 | | Etotal =-15785.366 grad(E)=26.136 E(BOND)=1788.713 E(ANGL)=1173.408 | | E(DIHE)=504.140 E(IMPR)=103.722 E(VDW )=1611.005 E(ELEC)=-21933.335 | | E(HARM)=940.189 E(CDIH)=9.552 E(NCS )=0.000 E(NOE )=17.239 | | E(COUP)=0.000 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)=714.324 E(kin)=269.866 temperature=18.147 | | Etotal =545.147 grad(E)=1.478 E(BOND)=135.827 E(ANGL)=101.397 | | E(DIHE)=7.511 E(IMPR)=9.384 E(VDW )=63.939 E(ELEC)=245.295 | | E(HARM)=207.009 E(CDIH)=2.450 E(NCS )=0.000 E(NOE )=3.429 | | E(COUP)=0.000 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 695873 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695491 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694759 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11296.312 E(kin)=4726.343 temperature=317.820 | | Etotal =-16022.655 grad(E)=24.389 E(BOND)=1698.117 E(ANGL)=1099.273 | | E(DIHE)=494.799 E(IMPR)=103.181 E(VDW )=1606.162 E(ELEC)=-21990.799 | | E(HARM)=937.153 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=18.177 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11196.012 E(kin)=4489.719 temperature=301.908 | | Etotal =-15685.731 grad(E)=26.483 E(BOND)=1812.359 E(ANGL)=1198.157 | | E(DIHE)=500.326 E(IMPR)=110.647 E(VDW )=1627.665 E(ELEC)=-21940.136 | | E(HARM)=979.281 E(CDIH)=9.367 E(NCS )=0.000 E(NOE )=16.603 | | E(COUP)=0.000 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)=41.105 E(kin)=88.152 temperature=5.928 | | Etotal =106.985 grad(E)=0.971 E(BOND)=103.264 E(ANGL)=58.289 | | E(DIHE)=3.401 E(IMPR)=3.258 E(VDW )=29.138 E(ELEC)=80.897 | | E(HARM)=18.488 E(CDIH)=1.712 E(NCS )=0.000 E(NOE )=2.953 | | E(COUP)=0.000 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)=-11395.007 E(kin)=4365.451 temperature=293.552 | | Etotal =-15760.457 grad(E)=26.223 E(BOND)=1794.625 E(ANGL)=1179.596 | | E(DIHE)=503.187 E(IMPR)=105.453 E(VDW )=1615.170 E(ELEC)=-21935.035 | | E(HARM)=949.962 E(CDIH)=9.505 E(NCS )=0.000 E(NOE )=17.080 | | E(COUP)=0.000 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)=629.536 E(kin)=248.417 temperature=16.705 | | Etotal =477.086 grad(E)=1.377 E(BOND)=128.870 E(ANGL)=93.141 | | E(DIHE)=6.923 E(IMPR)=8.814 E(VDW )=57.710 E(ELEC)=216.268 | | E(HARM)=180.310 E(CDIH)=2.290 E(NCS )=0.000 E(NOE )=3.328 | | E(COUP)=0.000 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] : 9.28154 -7.04479 -26.22990 velocity [A/ps] : 0.00745 0.00957 0.03831 ang. mom. [amu A/ps] : 54324.85426 -98737.64920 168452.62761 kin. ener. [Kcal/mol] : 0.48129 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.28154 -7.04479 -26.22990 velocity [A/ps] : 0.04263 -0.06113 0.04841 ang. mom. [amu A/ps] :-228418.77877 -67569.55843 80973.66698 kin. ener. [Kcal/mol] : 2.35445 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.28154 -7.04479 -26.22990 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)=-11090.527 E(kin)=5869.281 temperature=394.676 | | Etotal =-16959.808 grad(E)=23.816 E(BOND)=1698.117 E(ANGL)=1099.273 | | E(DIHE)=494.799 E(IMPR)=103.181 E(VDW )=1606.162 E(ELEC)=-21990.799 | | E(HARM)=0.000 E(CDIH)=11.283 E(NCS )=0.000 E(NOE )=18.177 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694507 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-7748.272 E(kin)=5740.773 temperature=386.034 | | Etotal =-13489.045 grad(E)=31.858 E(BOND)=2417.533 E(ANGL)=1666.062 | | E(DIHE)=508.259 E(IMPR)=121.741 E(VDW )=1553.327 E(ELEC)=-21175.156 | | E(HARM)=1390.349 E(CDIH)=11.161 E(NCS )=0.000 E(NOE )=17.679 | | E(COUP)=0.000 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)=-9135.475 E(kin)=5400.583 temperature=363.159 | | Etotal =-14536.058 grad(E)=29.440 E(BOND)=2110.672 E(ANGL)=1460.327 | | E(DIHE)=501.827 E(IMPR)=109.162 E(VDW )=1562.317 E(ELEC)=-21477.728 | | E(HARM)=1166.162 E(CDIH)=12.023 E(NCS )=0.000 E(NOE )=19.181 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=1102.172 E(kin)=271.719 temperature=18.272 | | Etotal =955.045 grad(E)=1.850 E(BOND)=157.730 E(ANGL)=150.697 | | E(DIHE)=3.819 E(IMPR)=10.544 E(VDW )=87.658 E(ELEC)=298.450 | | E(HARM)=485.990 E(CDIH)=3.198 E(NCS )=0.000 E(NOE )=3.643 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694697 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694783 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694954 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-7998.051 E(kin)=6012.441 temperature=404.303 | | Etotal =-14010.492 grad(E)=31.594 E(BOND)=2296.265 E(ANGL)=1604.399 | | E(DIHE)=512.398 E(IMPR)=121.341 E(VDW )=1678.235 E(ELEC)=-21536.716 | | E(HARM)=1283.273 E(CDIH)=11.383 E(NCS )=0.000 E(NOE )=18.931 | | E(COUP)=0.000 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)=-7799.979 E(kin)=5997.952 temperature=403.328 | | Etotal =-13797.931 grad(E)=31.158 E(BOND)=2288.532 E(ANGL)=1607.579 | | E(DIHE)=507.873 E(IMPR)=129.835 E(VDW )=1583.254 E(ELEC)=-21258.565 | | E(HARM)=1313.155 E(CDIH)=10.548 E(NCS )=0.000 E(NOE )=19.860 | | 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)=105.731 E(kin)=123.169 temperature=8.282 | | Etotal =177.623 grad(E)=0.991 E(BOND)=88.063 E(ANGL)=75.984 | | E(DIHE)=2.755 E(IMPR)=7.810 E(VDW )=57.153 E(ELEC)=151.768 | | E(HARM)=28.809 E(CDIH)=2.642 E(NCS )=0.000 E(NOE )=1.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8467.727 E(kin)=5699.267 temperature=383.243 | | Etotal =-14166.994 grad(E)=30.299 E(BOND)=2199.602 E(ANGL)=1533.953 | | E(DIHE)=504.850 E(IMPR)=119.499 E(VDW )=1572.785 E(ELEC)=-21368.147 | | E(HARM)=1239.658 E(CDIH)=11.285 E(NCS )=0.000 E(NOE )=19.520 | | 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)=1029.013 E(kin)=365.668 temperature=24.589 | | Etotal =779.768 grad(E)=1.714 E(BOND)=155.646 E(ANGL)=140.222 | | E(DIHE)=4.497 E(IMPR)=13.890 E(VDW )=74.731 E(ELEC)=260.885 | | E(HARM)=352.008 E(CDIH)=3.025 E(NCS )=0.000 E(NOE )=2.832 | | E(COUP)=0.000 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 694935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694829 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694951 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-7922.826 E(kin)=5843.338 temperature=392.931 | | Etotal =-13766.163 grad(E)=31.140 E(BOND)=2303.941 E(ANGL)=1597.293 | | E(DIHE)=521.178 E(IMPR)=119.309 E(VDW )=1643.814 E(ELEC)=-21307.441 | | E(HARM)=1321.489 E(CDIH)=15.890 E(NCS )=0.000 E(NOE )=18.364 | | 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)=-8025.367 E(kin)=5929.373 temperature=398.717 | | Etotal =-13954.740 grad(E)=30.829 E(BOND)=2253.724 E(ANGL)=1556.130 | | E(DIHE)=515.629 E(IMPR)=114.979 E(VDW )=1634.135 E(ELEC)=-21351.254 | | E(HARM)=1287.153 E(CDIH)=12.010 E(NCS )=0.000 E(NOE )=22.753 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.797 E(kin)=91.824 temperature=6.175 | | Etotal =108.745 grad(E)=0.744 E(BOND)=64.190 E(ANGL)=63.787 | | E(DIHE)=4.470 E(IMPR)=3.200 E(VDW )=28.563 E(ELEC)=49.987 | | E(HARM)=30.875 E(CDIH)=3.256 E(NCS )=0.000 E(NOE )=3.630 | | E(COUP)=0.000 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)=-8320.274 E(kin)=5775.969 temperature=388.401 | | Etotal =-14096.243 grad(E)=30.476 E(BOND)=2217.643 E(ANGL)=1541.345 | | E(DIHE)=508.443 E(IMPR)=117.992 E(VDW )=1593.235 E(ELEC)=-21362.516 | | E(HARM)=1255.490 E(CDIH)=11.527 E(NCS )=0.000 E(NOE )=20.598 | | E(COUP)=0.000 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)=865.952 E(kin)=322.054 temperature=21.656 | | Etotal =647.543 grad(E)=1.485 E(BOND)=134.814 E(ANGL)=120.722 | | E(DIHE)=6.780 E(IMPR)=11.686 E(VDW )=69.509 E(ELEC)=215.106 | | E(HARM)=288.835 E(CDIH)=3.123 E(NCS )=0.000 E(NOE )=3.473 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695059 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695076 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695208 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8091.521 E(kin)=6192.635 temperature=416.420 | | Etotal =-14284.157 grad(E)=29.540 E(BOND)=2092.646 E(ANGL)=1505.482 | | E(DIHE)=524.627 E(IMPR)=133.063 E(VDW )=1668.351 E(ELEC)=-21469.155 | | E(HARM)=1225.361 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=27.030 | | E(COUP)=0.000 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)=-7977.496 E(kin)=5985.399 temperature=402.484 | | Etotal =-13962.894 grad(E)=30.855 E(BOND)=2270.232 E(ANGL)=1580.444 | | E(DIHE)=519.336 E(IMPR)=126.697 E(VDW )=1615.511 E(ELEC)=-21402.159 | | E(HARM)=1289.830 E(CDIH)=12.871 E(NCS )=0.000 E(NOE )=24.344 | | E(COUP)=0.000 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)=54.908 E(kin)=90.096 temperature=6.058 | | Etotal =112.486 grad(E)=0.744 E(BOND)=76.608 E(ANGL)=50.318 | | E(DIHE)=1.681 E(IMPR)=3.779 E(VDW )=35.583 E(ELEC)=93.764 | | E(HARM)=27.407 E(CDIH)=3.358 E(NCS )=0.000 E(NOE )=2.192 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8234.579 E(kin)=5828.327 temperature=391.922 | | Etotal =-14062.906 grad(E)=30.570 E(BOND)=2230.790 E(ANGL)=1551.120 | | E(DIHE)=511.166 E(IMPR)=120.168 E(VDW )=1598.804 E(ELEC)=-21372.427 | | E(HARM)=1264.075 E(CDIH)=11.863 E(NCS )=0.000 E(NOE )=21.534 | | E(COUP)=0.000 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)=764.977 E(kin)=296.720 temperature=19.953 | | Etotal =566.552 grad(E)=1.349 E(BOND)=124.967 E(ANGL)=108.857 | | E(DIHE)=7.578 E(IMPR)=10.964 E(VDW )=63.507 E(ELEC)=192.861 | | E(HARM)=250.954 E(CDIH)=3.236 E(NCS )=0.000 E(NOE )=3.588 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27959 -7.04785 -26.22816 velocity [A/ps] : -0.05438 -0.04815 -0.01691 ang. mom. [amu A/ps] :-111085.54362 -3899.71438 108777.29718 kin. ener. [Kcal/mol] : 1.65812 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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 = $kharm) (not name h* and not resname ANI) SELRPN: 1953 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27959 -7.04785 -26.22816 velocity [A/ps] : 0.03229 0.00009 0.05705 ang. mom. [amu A/ps] :-304467.05752 -70277.91690-111121.68322 kin. ener. [Kcal/mol] : 1.28102 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27959 -7.04785 -26.22816 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)=-8123.514 E(kin)=7386.005 temperature=496.667 | | Etotal =-15509.518 grad(E)=28.961 E(BOND)=2092.646 E(ANGL)=1505.482 | | E(DIHE)=524.627 E(IMPR)=133.063 E(VDW )=1668.351 E(ELEC)=-21469.155 | | E(HARM)=0.000 E(CDIH)=8.437 E(NCS )=0.000 E(NOE )=27.030 | | E(COUP)=0.000 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 694917 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694611 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694537 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.15000 ps -------------------------------- | E(kin)+E(total)=-4476.045 E(kin)=7212.109 temperature=484.973 | | Etotal =-11688.153 grad(E)=35.223 E(BOND)=2788.141 E(ANGL)=1923.615 | | E(DIHE)=523.530 E(IMPR)=156.060 E(VDW )=1457.285 E(ELEC)=-20358.043 | | E(HARM)=1794.892 E(CDIH)=8.215 E(NCS )=0.000 E(NOE )=18.153 | | E(COUP)=0.000 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)=-6138.033 E(kin)=6833.601 temperature=459.521 | | Etotal =-12971.634 grad(E)=33.045 E(BOND)=2514.320 E(ANGL)=1801.723 | | E(DIHE)=520.291 E(IMPR)=132.927 E(VDW )=1605.680 E(ELEC)=-20982.111 | | E(HARM)=1398.952 E(CDIH)=11.426 E(NCS )=0.000 E(NOE )=25.158 | | 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)=1205.546 E(kin)=246.810 temperature=16.597 | | Etotal =1115.355 grad(E)=1.622 E(BOND)=162.823 E(ANGL)=146.762 | | E(DIHE)=3.297 E(IMPR)=14.080 E(VDW )=107.110 E(ELEC)=385.678 | | E(HARM)=597.913 E(CDIH)=2.375 E(NCS )=0.000 E(NOE )=6.204 | | E(COUP)=0.000 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 694333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694260 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694482 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.30000 ps -------------------------------- | E(kin)+E(total)=-4788.487 E(kin)=7447.839 temperature=500.825 | | Etotal =-12236.326 grad(E)=35.499 E(BOND)=2768.595 E(ANGL)=1955.990 | | E(DIHE)=518.795 E(IMPR)=145.858 E(VDW )=1571.346 E(ELEC)=-20814.281 | | E(HARM)=1589.006 E(CDIH)=9.334 E(NCS )=0.000 E(NOE )=19.032 | | E(COUP)=0.000 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)=-4505.210 E(kin)=7494.997 temperature=503.996 | | Etotal =-12000.208 grad(E)=35.076 E(BOND)=2752.725 E(ANGL)=1951.610 | | E(DIHE)=520.681 E(IMPR)=141.723 E(VDW )=1519.889 E(ELEC)=-20527.203 | | E(HARM)=1607.631 E(CDIH)=12.138 E(NCS )=0.000 E(NOE )=20.599 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=134.994 E(kin)=117.720 temperature=7.916 | | Etotal =208.593 grad(E)=0.751 E(BOND)=76.530 E(ANGL)=73.384 | | E(DIHE)=3.617 E(IMPR)=6.436 E(VDW )=36.268 E(ELEC)=133.593 | | E(HARM)=60.893 E(CDIH)=2.550 E(NCS )=0.000 E(NOE )=3.583 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-5321.622 E(kin)=7164.299 temperature=481.758 | | Etotal =-12485.921 grad(E)=34.061 E(BOND)=2633.522 E(ANGL)=1876.666 | | E(DIHE)=520.486 E(IMPR)=137.325 E(VDW )=1562.785 E(ELEC)=-20754.657 | | E(HARM)=1503.292 E(CDIH)=11.782 E(NCS )=0.000 E(NOE )=22.879 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=1184.191 E(kin)=383.077 temperature=25.760 | | Etotal =937.913 grad(E)=1.621 E(BOND)=174.337 E(ANGL)=138.126 | | E(DIHE)=3.466 E(IMPR)=11.797 E(VDW )=90.742 E(ELEC)=367.468 | | E(HARM)=437.596 E(CDIH)=2.490 E(NCS )=0.000 E(NOE )=5.555 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 694612 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695059 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.45000 ps -------------------------------- | E(kin)+E(total)=-4724.055 E(kin)=7333.391 temperature=493.129 | | Etotal =-12057.446 grad(E)=35.313 E(BOND)=2802.548 E(ANGL)=1971.773 | | E(DIHE)=518.014 E(IMPR)=148.629 E(VDW )=1665.971 E(ELEC)=-20801.626 | | E(HARM)=1603.680 E(CDIH)=9.679 E(NCS )=0.000 E(NOE )=23.885 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4808.341 E(kin)=7420.187 temperature=498.965 | | Etotal =-12228.528 grad(E)=34.757 E(BOND)=2709.863 E(ANGL)=1927.758 | | E(DIHE)=515.613 E(IMPR)=145.122 E(VDW )=1600.800 E(ELEC)=-20769.685 | | E(HARM)=1603.916 E(CDIH)=12.892 E(NCS )=0.000 E(NOE )=25.192 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=29.509 E(kin)=81.016 temperature=5.448 | | Etotal =93.097 grad(E)=0.602 E(BOND)=77.062 E(ANGL)=64.662 | | E(DIHE)=2.390 E(IMPR)=3.221 E(VDW )=33.135 E(ELEC)=56.847 | | E(HARM)=24.437 E(CDIH)=2.832 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5150.528 E(kin)=7249.595 temperature=487.494 | | Etotal =-12400.123 grad(E)=34.293 E(BOND)=2658.969 E(ANGL)=1893.697 | | E(DIHE)=518.862 E(IMPR)=139.924 E(VDW )=1575.456 E(ELEC)=-20759.666 | | E(HARM)=1536.833 E(CDIH)=12.152 E(NCS )=0.000 E(NOE )=23.650 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=996.849 E(kin)=338.483 temperature=22.761 | | Etotal =777.217 grad(E)=1.407 E(BOND)=153.417 E(ANGL)=121.215 | | E(DIHE)=3.898 E(IMPR)=10.476 E(VDW )=78.591 E(ELEC)=301.909 | | E(HARM)=360.707 E(CDIH)=2.661 E(NCS )=0.000 E(NOE )=5.080 | | E(COUP)=0.000 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 695229 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695399 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694982 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4854.846 E(kin)=7695.060 temperature=517.449 | | Etotal =-12549.906 grad(E)=33.420 E(BOND)=2529.718 E(ANGL)=1833.045 | | E(DIHE)=521.533 E(IMPR)=147.515 E(VDW )=1649.187 E(ELEC)=-20784.801 | | E(HARM)=1516.358 E(CDIH)=10.485 E(NCS )=0.000 E(NOE )=27.054 | | E(COUP)=0.000 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)=-4764.065 E(kin)=7465.667 temperature=502.024 | | Etotal =-12229.732 grad(E)=34.742 E(BOND)=2707.791 E(ANGL)=1934.766 | | E(DIHE)=517.193 E(IMPR)=148.350 E(VDW )=1650.073 E(ELEC)=-20842.550 | | E(HARM)=1613.104 E(CDIH)=14.842 E(NCS )=0.000 E(NOE )=26.699 | | E(COUP)=0.000 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)=38.853 E(kin)=81.020 temperature=5.448 | | Etotal =96.184 grad(E)=0.565 E(BOND)=87.963 E(ANGL)=52.563 | | E(DIHE)=6.431 E(IMPR)=4.309 E(VDW )=27.938 E(ELEC)=64.201 | | E(HARM)=42.749 E(CDIH)=4.772 E(NCS )=0.000 E(NOE )=3.494 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5053.912 E(kin)=7303.613 temperature=491.127 | | Etotal =-12357.526 grad(E)=34.405 E(BOND)=2671.175 E(ANGL)=1903.964 | | E(DIHE)=518.445 E(IMPR)=142.030 E(VDW )=1594.110 E(ELEC)=-20780.387 | | E(HARM)=1555.901 E(CDIH)=12.825 E(NCS )=0.000 E(NOE )=24.412 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=879.581 E(kin)=310.359 temperature=20.870 | | Etotal =678.827 grad(E)=1.266 E(BOND)=141.541 E(ANGL)=109.666 | | E(DIHE)=4.718 E(IMPR)=10.013 E(VDW )=76.625 E(ELEC)=265.858 | | E(HARM)=314.849 E(CDIH)=3.516 E(NCS )=0.000 E(NOE )=4.914 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : 0.01006 -0.01509 -0.00063 ang. mom. [amu A/ps] : 297641.35168 22275.91576 -15963.30759 kin. ener. [Kcal/mol] : 0.09817 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: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refy=y) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (refz=z) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints CONS> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4989 SELRPN: 0 atoms have been selected out of 4989 CONS> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : 0.06904 -0.05724 -0.03445 ang. mom. [amu A/ps] :-182662.05318 -22724.34305 -75470.62004 kin. ener. [Kcal/mol] : 2.75124 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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 12709 exclusions, 4287 interactions(1-4) and 8422 GB exclusions NBONDS: found 694842 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)=-5705.149 E(kin)=7318.050 temperature=492.097 | | Etotal =-13023.199 grad(E)=32.897 E(BOND)=2529.718 E(ANGL)=1833.045 | | E(DIHE)=1564.598 E(IMPR)=147.515 E(VDW )=1649.187 E(ELEC)=-20784.801 | | E(HARM)=0.000 E(CDIH)=10.485 E(NCS )=0.000 E(NOE )=27.054 | | E(COUP)=0.000 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 694343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693428 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692147 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690545 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4359.605 E(kin)=7375.542 temperature=495.963 | | Etotal =-11735.147 grad(E)=34.840 E(BOND)=2740.713 E(ANGL)=2128.358 | | E(DIHE)=1428.493 E(IMPR)=172.457 E(VDW )=1304.265 E(ELEC)=-19551.728 | | E(HARM)=0.000 E(CDIH)=18.682 E(NCS )=0.000 E(NOE )=23.614 | | E(COUP)=0.000 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)=-5006.987 E(kin)=7270.941 temperature=488.930 | | Etotal =-12277.928 grad(E)=34.143 E(BOND)=2687.504 E(ANGL)=2039.883 | | E(DIHE)=1472.479 E(IMPR)=166.717 E(VDW )=1595.151 E(ELEC)=-20280.874 | | E(HARM)=0.000 E(CDIH)=15.714 E(NCS )=0.000 E(NOE )=25.498 | | E(COUP)=0.000 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)=400.353 E(kin)=67.447 temperature=4.535 | | Etotal =394.671 grad(E)=0.634 E(BOND)=93.476 E(ANGL)=91.304 | | E(DIHE)=37.506 E(IMPR)=12.301 E(VDW )=133.429 E(ELEC)=430.733 | | E(HARM)=0.000 E(CDIH)=4.976 E(NCS )=0.000 E(NOE )=1.762 | | 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 689078 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683945 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681055 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3737.120 E(kin)=7346.072 temperature=493.982 | | Etotal =-11083.192 grad(E)=36.360 E(BOND)=2794.742 E(ANGL)=2265.064 | | E(DIHE)=1491.498 E(IMPR)=186.581 E(VDW )=588.780 E(ELEC)=-18453.797 | | E(HARM)=0.000 E(CDIH)=17.413 E(NCS )=0.000 E(NOE )=26.528 | | E(COUP)=0.000 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)=-4057.563 E(kin)=7362.789 temperature=495.106 | | Etotal =-11420.352 grad(E)=35.139 E(BOND)=2767.909 E(ANGL)=2167.312 | | E(DIHE)=1462.047 E(IMPR)=180.728 E(VDW )=893.855 E(ELEC)=-18931.503 | | E(HARM)=0.000 E(CDIH)=15.012 E(NCS )=0.000 E(NOE )=24.289 | | E(COUP)=0.000 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)=206.198 E(kin)=77.107 temperature=5.185 | | Etotal =224.616 grad(E)=0.687 E(BOND)=67.917 E(ANGL)=62.870 | | E(DIHE)=17.762 E(IMPR)=10.243 E(VDW )=190.538 E(ELEC)=347.281 | | E(HARM)=0.000 E(CDIH)=4.818 E(NCS )=0.000 E(NOE )=4.991 | | E(COUP)=0.000 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)=-4532.275 E(kin)=7316.865 temperature=492.018 | | Etotal =-11849.140 grad(E)=34.641 E(BOND)=2727.706 E(ANGL)=2103.598 | | E(DIHE)=1467.263 E(IMPR)=173.722 E(VDW )=1244.503 E(ELEC)=-19606.188 | | E(HARM)=0.000 E(CDIH)=15.363 E(NCS )=0.000 E(NOE )=24.893 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=571.622 E(kin)=85.769 temperature=5.767 | | Etotal =535.694 grad(E)=0.828 E(BOND)=91.057 E(ANGL)=101.015 | | E(DIHE)=29.804 E(IMPR)=13.312 E(VDW )=387.309 E(ELEC)=779.915 | | E(HARM)=0.000 E(CDIH)=4.910 E(NCS )=0.000 E(NOE )=3.791 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 677914 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675113 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672409 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670361 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3356.588 E(kin)=7381.747 temperature=496.381 | | Etotal =-10738.334 grad(E)=36.684 E(BOND)=2816.580 E(ANGL)=2271.851 | | E(DIHE)=1475.565 E(IMPR)=202.859 E(VDW )=411.904 E(ELEC)=-17968.696 | | E(HARM)=0.000 E(CDIH)=19.472 E(NCS )=0.000 E(NOE )=32.132 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3521.171 E(kin)=7391.762 temperature=497.054 | | Etotal =-10912.934 grad(E)=35.734 E(BOND)=2818.925 E(ANGL)=2207.824 | | E(DIHE)=1472.731 E(IMPR)=189.347 E(VDW )=480.536 E(ELEC)=-18119.569 | | E(HARM)=0.000 E(CDIH)=15.162 E(NCS )=0.000 E(NOE )=22.112 | | E(COUP)=0.000 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)=115.100 E(kin)=94.547 temperature=6.358 | | Etotal =138.353 grad(E)=0.763 E(BOND)=85.778 E(ANGL)=70.908 | | E(DIHE)=10.117 E(IMPR)=7.654 E(VDW )=70.218 E(ELEC)=158.243 | | E(HARM)=0.000 E(CDIH)=3.396 E(NCS )=0.000 E(NOE )=5.385 | | E(COUP)=0.000 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)=-4195.240 E(kin)=7341.831 temperature=493.696 | | Etotal =-11537.071 grad(E)=35.005 E(BOND)=2758.112 E(ANGL)=2138.340 | | E(DIHE)=1469.086 E(IMPR)=178.930 E(VDW )=989.847 E(ELEC)=-19110.649 | | E(HARM)=0.000 E(CDIH)=15.296 E(NCS )=0.000 E(NOE )=23.966 | | E(COUP)=0.000 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)=670.399 E(kin)=95.554 temperature=6.425 | | Etotal =626.471 grad(E)=0.957 E(BOND)=99.143 E(ANGL)=104.368 | | E(DIHE)=25.159 E(IMPR)=13.853 E(VDW )=480.987 E(ELEC)=951.303 | | E(HARM)=0.000 E(CDIH)=4.464 E(NCS )=0.000 E(NOE )=4.579 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 667722 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665267 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663126 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660604 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3194.202 E(kin)=7401.373 temperature=497.700 | | Etotal =-10595.576 grad(E)=36.330 E(BOND)=2813.432 E(ANGL)=2340.202 | | E(DIHE)=1486.206 E(IMPR)=202.708 E(VDW )=427.344 E(ELEC)=-17896.919 | | E(HARM)=0.000 E(CDIH)=10.363 E(NCS )=0.000 E(NOE )=21.088 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3300.165 E(kin)=7416.955 temperature=498.748 | | Etotal =-10717.120 grad(E)=35.936 E(BOND)=2840.321 E(ANGL)=2281.659 | | E(DIHE)=1466.763 E(IMPR)=204.948 E(VDW )=413.511 E(ELEC)=-17962.069 | | E(HARM)=0.000 E(CDIH)=13.357 E(NCS )=0.000 E(NOE )=24.390 | | E(COUP)=0.000 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)=52.007 E(kin)=89.654 temperature=6.029 | | Etotal =107.458 grad(E)=0.761 E(BOND)=76.656 E(ANGL)=77.983 | | E(DIHE)=18.538 E(IMPR)=6.640 E(VDW )=19.364 E(ELEC)=50.840 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=3.343 | | E(COUP)=0.000 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)=-3971.472 E(kin)=7360.612 temperature=494.959 | | Etotal =-11332.083 grad(E)=35.238 E(BOND)=2778.665 E(ANGL)=2174.169 | | E(DIHE)=1468.505 E(IMPR)=185.435 E(VDW )=845.763 E(ELEC)=-18823.504 | | E(HARM)=0.000 E(CDIH)=14.811 E(NCS )=0.000 E(NOE )=24.072 | | E(COUP)=0.000 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)=698.548 E(kin)=99.577 temperature=6.696 | | Etotal =650.612 grad(E)=0.997 E(BOND)=100.539 E(ANGL)=116.367 | | E(DIHE)=23.699 E(IMPR)=16.789 E(VDW )=485.680 E(ELEC)=962.671 | | E(HARM)=0.000 E(CDIH)=4.396 E(NCS )=0.000 E(NOE )=4.307 | | 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 658607 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656751 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653831 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 250 at 1.00000 ps -------------------------------- | E(kin)+E(total)=-3108.391 E(kin)=7437.713 temperature=500.144 | | Etotal =-10546.104 grad(E)=35.793 E(BOND)=2907.502 E(ANGL)=2259.838 | | E(DIHE)=1465.527 E(IMPR)=200.247 E(VDW )=397.603 E(ELEC)=-17823.885 | | E(HARM)=0.000 E(CDIH)=18.570 E(NCS )=0.000 E(NOE )=28.494 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3134.988 E(kin)=7424.389 temperature=499.248 | | Etotal =-10559.377 grad(E)=36.078 E(BOND)=2854.505 E(ANGL)=2288.411 | | E(DIHE)=1487.223 E(IMPR)=200.099 E(VDW )=382.693 E(ELEC)=-17812.811 | | E(HARM)=0.000 E(CDIH)=15.533 E(NCS )=0.000 E(NOE )=24.971 | | 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 50 steps ----------------------- | E(kin)+E(total)=35.021 E(kin)=75.567 temperature=5.081 | | Etotal =81.716 grad(E)=0.643 E(BOND)=83.554 E(ANGL)=64.918 | | E(DIHE)=11.038 E(IMPR)=7.988 E(VDW )=20.390 E(ELEC)=69.477 | | E(HARM)=0.000 E(CDIH)=4.518 E(NCS )=0.000 E(NOE )=3.540 | | 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 250 steps ----------------------------- | E(kin)+E(total)=-3804.175 E(kin)=7373.367 temperature=495.817 | | Etotal =-11177.542 grad(E)=35.406 E(BOND)=2793.833 E(ANGL)=2197.018 | | E(DIHE)=1472.249 E(IMPR)=188.368 E(VDW )=753.149 E(ELEC)=-18621.365 | | E(HARM)=0.000 E(CDIH)=14.955 E(NCS )=0.000 E(NOE )=24.252 | | E(COUP)=0.000 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)=708.924 E(kin)=98.617 temperature=6.631 | | Etotal =659.928 grad(E)=0.995 E(BOND)=101.995 E(ANGL)=117.320 | | E(DIHE)=23.016 E(IMPR)=16.513 E(VDW )=472.336 E(ELEC)=951.732 | | E(HARM)=0.000 E(CDIH)=4.430 E(NCS )=0.000 E(NOE )=4.181 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 652633 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651463 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650339 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649279 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 300 at 1.20000 ps -------------------------------- | E(kin)+E(total)=-3082.431 E(kin)=7322.427 temperature=492.392 | | Etotal =-10404.857 grad(E)=36.126 E(BOND)=3061.807 E(ANGL)=2184.248 | | E(DIHE)=1449.146 E(IMPR)=200.695 E(VDW )=402.098 E(ELEC)=-17762.113 | | E(HARM)=0.000 E(CDIH)=30.695 E(NCS )=0.000 E(NOE )=28.567 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3140.399 E(kin)=7429.557 temperature=499.596 | | Etotal =-10569.956 grad(E)=36.087 E(BOND)=2857.886 E(ANGL)=2279.248 | | E(DIHE)=1453.644 E(IMPR)=191.251 E(VDW )=362.838 E(ELEC)=-17756.187 | | E(HARM)=0.000 E(CDIH)=15.002 E(NCS )=0.000 E(NOE )=26.363 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=50.433 E(kin)=91.193 temperature=6.132 | | Etotal =106.630 grad(E)=0.641 E(BOND)=85.728 E(ANGL)=56.618 | | E(DIHE)=9.745 E(IMPR)=6.669 E(VDW )=27.971 E(ELEC)=58.982 | | E(HARM)=0.000 E(CDIH)=5.986 E(NCS )=0.000 E(NOE )=4.101 | | 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 300 steps ----------------------------- | E(kin)+E(total)=-3693.546 E(kin)=7382.732 temperature=496.447 | | Etotal =-11076.278 grad(E)=35.520 E(BOND)=2804.508 E(ANGL)=2210.723 | | E(DIHE)=1469.148 E(IMPR)=188.848 E(VDW )=688.097 E(ELEC)=-18477.169 | | E(HARM)=0.000 E(CDIH)=14.963 E(NCS )=0.000 E(NOE )=24.604 | | 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 300 steps ----------------------- | E(kin)+E(total)=693.130 E(kin)=99.644 temperature=6.700 | | Etotal =645.049 grad(E)=0.979 E(BOND)=102.293 E(ANGL)=113.769 | | E(DIHE)=22.480 E(IMPR)=15.355 E(VDW )=455.199 E(ELEC)=927.023 | | E(HARM)=0.000 E(CDIH)=4.725 E(NCS )=0.000 E(NOE )=4.241 | | 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 648870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648238 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647520 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646838 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 350 at 1.40000 ps -------------------------------- | E(kin)+E(total)=-2893.978 E(kin)=7469.975 temperature=502.313 | | Etotal =-10363.953 grad(E)=35.489 E(BOND)=2841.813 E(ANGL)=2296.327 | | E(DIHE)=1472.219 E(IMPR)=212.393 E(VDW )=432.593 E(ELEC)=-17656.689 | | E(HARM)=0.000 E(CDIH)=14.926 E(NCS )=0.000 E(NOE )=22.466 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2983.234 E(kin)=7414.316 temperature=498.571 | | Etotal =-10397.550 grad(E)=36.219 E(BOND)=2856.490 E(ANGL)=2291.905 | | E(DIHE)=1467.709 E(IMPR)=208.888 E(VDW )=438.745 E(ELEC)=-17705.019 | | E(HARM)=0.000 E(CDIH)=17.018 E(NCS )=0.000 E(NOE )=26.715 | | 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)=46.840 E(kin)=54.980 temperature=3.697 | | Etotal =74.665 grad(E)=0.362 E(BOND)=67.719 E(ANGL)=48.428 | | E(DIHE)=6.305 E(IMPR)=6.647 E(VDW )=27.912 E(ELEC)=70.326 | | E(HARM)=0.000 E(CDIH)=3.326 E(NCS )=0.000 E(NOE )=5.068 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 350 steps ----------------------------- | E(kin)+E(total)=-3592.072 E(kin)=7387.244 temperature=496.750 | | Etotal =-10979.317 grad(E)=35.619 E(BOND)=2811.934 E(ANGL)=2222.320 | | E(DIHE)=1468.942 E(IMPR)=191.711 E(VDW )=652.476 E(ELEC)=-18366.862 | | E(HARM)=0.000 E(CDIH)=15.257 E(NCS )=0.000 E(NOE )=24.905 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 350 steps ----------------------- | E(kin)+E(total)=688.397 E(kin)=95.208 temperature=6.402 | | Etotal =643.313 grad(E)=0.949 E(BOND)=99.775 E(ANGL)=110.618 | | E(DIHE)=20.955 E(IMPR)=16.050 E(VDW )=430.500 E(ELEC)=900.176 | | E(HARM)=0.000 E(CDIH)=4.608 E(NCS )=0.000 E(NOE )=4.431 | | E(COUP)=0.000 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 646394 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645547 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644956 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644160 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 400 at 1.60000 ps -------------------------------- | E(kin)+E(total)=-2915.291 E(kin)=7498.473 temperature=504.230 | | Etotal =-10413.765 grad(E)=35.664 E(BOND)=2956.717 E(ANGL)=2193.977 | | E(DIHE)=1475.558 E(IMPR)=209.138 E(VDW )=560.902 E(ELEC)=-17850.667 | | E(HARM)=0.000 E(CDIH)=13.623 E(NCS )=0.000 E(NOE )=26.988 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2898.520 E(kin)=7439.667 temperature=500.275 | | Etotal =-10338.188 grad(E)=36.289 E(BOND)=2868.820 E(ANGL)=2294.243 | | E(DIHE)=1468.595 E(IMPR)=205.575 E(VDW )=510.346 E(ELEC)=-17726.146 | | E(HARM)=0.000 E(CDIH)=14.901 E(NCS )=0.000 E(NOE )=25.478 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.992 E(kin)=58.293 temperature=3.920 | | Etotal =62.581 grad(E)=0.415 E(BOND)=74.730 E(ANGL)=48.050 | | E(DIHE)=9.518 E(IMPR)=7.783 E(VDW )=59.872 E(ELEC)=72.444 | | E(HARM)=0.000 E(CDIH)=3.513 E(NCS )=0.000 E(NOE )=4.282 | | 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 400 steps ----------------------------- | E(kin)+E(total)=-3505.378 E(kin)=7393.797 temperature=497.191 | | Etotal =-10899.176 grad(E)=35.703 E(BOND)=2819.045 E(ANGL)=2231.311 | | E(DIHE)=1468.899 E(IMPR)=193.444 E(VDW )=634.709 E(ELEC)=-18286.772 | | E(HARM)=0.000 E(CDIH)=15.212 E(NCS )=0.000 E(NOE )=24.977 | | E(COUP)=0.000 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)=683.625 E(kin)=93.042 temperature=6.257 | | Etotal =638.411 grad(E)=0.926 E(BOND)=98.806 E(ANGL)=107.523 | | E(DIHE)=19.888 E(IMPR)=15.937 E(VDW )=405.982 E(ELEC)=868.667 | | E(HARM)=0.000 E(CDIH)=4.487 E(NCS )=0.000 E(NOE )=4.417 | | 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 643870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643719 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643527 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643210 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 450 at 1.80000 ps -------------------------------- | E(kin)+E(total)=-2961.772 E(kin)=7487.597 temperature=503.498 | | Etotal =-10449.369 grad(E)=36.115 E(BOND)=2926.032 E(ANGL)=2228.830 | | E(DIHE)=1458.332 E(IMPR)=203.525 E(VDW )=487.276 E(ELEC)=-17789.115 | | E(HARM)=0.000 E(CDIH)=12.538 E(NCS )=0.000 E(NOE )=23.213 | | E(COUP)=0.000 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)=-2912.473 E(kin)=7443.634 temperature=500.542 | | Etotal =-10356.108 grad(E)=36.239 E(BOND)=2865.109 E(ANGL)=2291.375 | | E(DIHE)=1468.369 E(IMPR)=212.842 E(VDW )=536.112 E(ELEC)=-17771.824 | | E(HARM)=0.000 E(CDIH)=16.867 E(NCS )=0.000 E(NOE )=25.042 | | 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 50 steps ----------------------- | E(kin)+E(total)=24.575 E(kin)=58.912 temperature=3.962 | | Etotal =66.133 grad(E)=0.429 E(BOND)=63.810 E(ANGL)=45.101 | | E(DIHE)=11.926 E(IMPR)=4.777 E(VDW )=36.399 E(ELEC)=44.243 | | E(HARM)=0.000 E(CDIH)=5.090 E(NCS )=0.000 E(NOE )=3.205 | | 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 450 steps ----------------------------- | E(kin)+E(total)=-3439.500 E(kin)=7399.335 temperature=497.563 | | Etotal =-10838.835 grad(E)=35.763 E(BOND)=2824.163 E(ANGL)=2237.984 | | E(DIHE)=1468.840 E(IMPR)=195.599 E(VDW )=623.754 E(ELEC)=-18229.556 | | E(HARM)=0.000 E(CDIH)=15.396 E(NCS )=0.000 E(NOE )=24.984 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 450 steps ----------------------- | E(kin)+E(total)=670.972 E(kin)=91.246 temperature=6.136 | | Etotal =626.017 grad(E)=0.901 E(BOND)=96.643 E(ANGL)=104.206 | | E(DIHE)=19.168 E(IMPR)=16.293 E(VDW )=384.208 E(ELEC)=834.954 | | E(HARM)=0.000 E(CDIH)=4.588 E(NCS )=0.000 E(NOE )=4.299 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 642893 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642717 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 642874 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 500 at 2.00000 ps -------------------------------- | E(kin)+E(total)=-3006.075 E(kin)=7385.779 temperature=496.652 | | Etotal =-10391.853 grad(E)=36.380 E(BOND)=2915.061 E(ANGL)=2315.295 | | E(DIHE)=1464.531 E(IMPR)=191.539 E(VDW )=443.578 E(ELEC)=-17776.126 | | E(HARM)=0.000 E(CDIH)=31.220 E(NCS )=0.000 E(NOE )=23.050 | | 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)=-2920.579 E(kin)=7438.913 temperature=500.225 | | Etotal =-10359.493 grad(E)=36.226 E(BOND)=2849.008 E(ANGL)=2274.749 | | E(DIHE)=1473.588 E(IMPR)=202.951 E(VDW )=441.557 E(ELEC)=-17642.258 | | E(HARM)=0.000 E(CDIH)=13.859 E(NCS )=0.000 E(NOE )=27.055 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=43.117 E(kin)=67.960 temperature=4.570 | | Etotal =78.090 grad(E)=0.354 E(BOND)=61.877 E(ANGL)=43.415 | | E(DIHE)=9.928 E(IMPR)=8.858 E(VDW )=38.913 E(ELEC)=85.813 | | E(HARM)=0.000 E(CDIH)=5.569 E(NCS )=0.000 E(NOE )=6.219 | | E(COUP)=0.000 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)=-3387.608 E(kin)=7403.292 temperature=497.829 | | Etotal =-10790.900 grad(E)=35.809 E(BOND)=2826.647 E(ANGL)=2241.661 | | E(DIHE)=1469.315 E(IMPR)=196.334 E(VDW )=605.534 E(ELEC)=-18170.826 | | E(HARM)=0.000 E(CDIH)=15.242 E(NCS )=0.000 E(NOE )=25.191 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 500 steps ----------------------- | E(kin)+E(total)=655.442 E(kin)=89.978 temperature=6.051 | | Etotal =611.552 grad(E)=0.873 E(BOND)=94.045 E(ANGL)=100.415 | | E(DIHE)=18.509 E(IMPR)=15.863 E(VDW )=368.772 E(ELEC)=811.919 | | E(HARM)=0.000 E(CDIH)=4.718 E(NCS )=0.000 E(NOE )=4.570 | | E(COUP)=0.000 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 642749 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643146 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 643641 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 550 at 2.20000 ps -------------------------------- | E(kin)+E(total)=-2986.138 E(kin)=7315.214 temperature=491.907 | | Etotal =-10301.352 grad(E)=36.787 E(BOND)=2979.893 E(ANGL)=2307.225 | | E(DIHE)=1456.079 E(IMPR)=201.787 E(VDW )=462.012 E(ELEC)=-17755.927 | | E(HARM)=0.000 E(CDIH)=20.746 E(NCS )=0.000 E(NOE )=26.833 | | E(COUP)=0.000 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)=-2970.681 E(kin)=7433.326 temperature=499.849 | | Etotal =-10404.007 grad(E)=36.134 E(BOND)=2833.192 E(ANGL)=2300.339 | | E(DIHE)=1457.933 E(IMPR)=200.155 E(VDW )=461.783 E(ELEC)=-17699.384 | | E(HARM)=0.000 E(CDIH)=17.203 E(NCS )=0.000 E(NOE )=24.773 | | E(COUP)=0.000 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)=21.989 E(kin)=45.140 temperature=3.035 | | Etotal =49.981 grad(E)=0.360 E(BOND)=64.563 E(ANGL)=41.833 | | E(DIHE)=8.510 E(IMPR)=6.689 E(VDW )=25.706 E(ELEC)=50.382 | | E(HARM)=0.000 E(CDIH)=6.330 E(NCS )=0.000 E(NOE )=4.589 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 550 steps ----------------------------- | E(kin)+E(total)=-3349.706 E(kin)=7406.023 temperature=498.013 | | Etotal =-10755.728 grad(E)=35.839 E(BOND)=2827.242 E(ANGL)=2246.995 | | E(DIHE)=1468.280 E(IMPR)=196.682 E(VDW )=592.466 E(ELEC)=-18127.968 | | E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=25.153 | | E(COUP)=0.000 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)=636.364 E(kin)=87.292 temperature=5.870 | | Etotal =593.797 grad(E)=0.845 E(BOND)=91.776 E(ANGL)=98.032 | | E(DIHE)=18.130 E(IMPR)=15.298 E(VDW )=354.116 E(ELEC)=786.055 | | E(HARM)=0.000 E(CDIH)=4.919 E(NCS )=0.000 E(NOE )=4.573 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644390 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645315 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645907 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 600 at 2.40000 ps -------------------------------- | E(kin)+E(total)=-3059.043 E(kin)=7411.362 temperature=498.372 | | Etotal =-10470.406 grad(E)=36.399 E(BOND)=2902.540 E(ANGL)=2283.592 | | E(DIHE)=1450.163 E(IMPR)=194.953 E(VDW )=505.832 E(ELEC)=-17853.900 | | E(HARM)=0.000 E(CDIH)=20.371 E(NCS )=0.000 E(NOE )=26.044 | | E(COUP)=0.000 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)=-3002.945 E(kin)=7446.001 temperature=500.701 | | Etotal =-10448.946 grad(E)=36.109 E(BOND)=2830.880 E(ANGL)=2276.767 | | E(DIHE)=1449.926 E(IMPR)=201.680 E(VDW )=519.891 E(ELEC)=-17776.360 | | E(HARM)=0.000 E(CDIH)=19.076 E(NCS )=0.000 E(NOE )=29.192 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=27.554 E(kin)=47.142 temperature=3.170 | | Etotal =54.622 grad(E)=0.281 E(BOND)=63.084 E(ANGL)=40.613 | | E(DIHE)=7.952 E(IMPR)=6.566 E(VDW )=25.977 E(ELEC)=59.195 | | E(HARM)=0.000 E(CDIH)=3.132 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 | ------------------------------------------------------------------------------- --------------- averages for last 600 steps ----------------------------- | E(kin)+E(total)=-3320.809 E(kin)=7409.354 temperature=498.237 | | Etotal =-10730.163 grad(E)=35.861 E(BOND)=2827.546 E(ANGL)=2249.476 | | E(DIHE)=1466.751 E(IMPR)=197.098 E(VDW )=586.418 E(ELEC)=-18098.667 | | E(HARM)=0.000 E(CDIH)=15.725 E(NCS )=0.000 E(NOE )=25.490 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 600 steps ----------------------- | E(kin)+E(total)=616.815 E(kin)=85.394 temperature=5.742 | | Etotal =575.021 grad(E)=0.816 E(BOND)=89.742 E(ANGL)=94.945 | | E(DIHE)=18.230 E(IMPR)=14.833 E(VDW )=339.715 E(ELEC)=759.031 | | E(HARM)=0.000 E(CDIH)=4.901 E(NCS )=0.000 E(NOE )=4.722 | | E(COUP)=0.000 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 646365 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646954 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647753 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648343 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648734 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 650 at 2.60000 ps -------------------------------- | E(kin)+E(total)=-3066.232 E(kin)=7494.525 temperature=503.964 | | Etotal =-10560.757 grad(E)=35.543 E(BOND)=2799.955 E(ANGL)=2226.624 | | E(DIHE)=1481.098 E(IMPR)=202.045 E(VDW )=527.681 E(ELEC)=-17842.092 | | E(HARM)=0.000 E(CDIH)=17.796 E(NCS )=0.000 E(NOE )=26.136 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3083.329 E(kin)=7436.816 temperature=500.084 | | Etotal =-10520.145 grad(E)=36.008 E(BOND)=2824.163 E(ANGL)=2255.291 | | E(DIHE)=1455.253 E(IMPR)=196.549 E(VDW )=542.312 E(ELEC)=-17836.713 | | E(HARM)=0.000 E(CDIH)=15.459 E(NCS )=0.000 E(NOE )=27.540 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.460 E(kin)=48.021 temperature=3.229 | | Etotal =48.541 grad(E)=0.310 E(BOND)=64.575 E(ANGL)=43.807 | | E(DIHE)=8.833 E(IMPR)=4.972 E(VDW )=26.837 E(ELEC)=50.778 | | E(HARM)=0.000 E(CDIH)=4.508 E(NCS )=0.000 E(NOE )=5.211 | | E(COUP)=0.000 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)=-3302.541 E(kin)=7411.467 temperature=498.379 | | Etotal =-10714.008 grad(E)=35.872 E(BOND)=2827.285 E(ANGL)=2249.924 | | E(DIHE)=1465.866 E(IMPR)=197.056 E(VDW )=583.025 E(ELEC)=-18078.517 | | E(HARM)=0.000 E(CDIH)=15.705 E(NCS )=0.000 E(NOE )=25.648 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 650 steps ----------------------- | E(kin)+E(total)=596.001 E(kin)=83.440 temperature=5.611 | | Etotal =555.453 grad(E)=0.790 E(BOND)=88.066 E(ANGL)=92.039 | | E(DIHE)=17.948 E(IMPR)=14.319 E(VDW )=326.684 E(ELEC)=732.722 | | E(HARM)=0.000 E(CDIH)=4.872 E(NCS )=0.000 E(NOE )=4.793 | | 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 649310 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649768 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651093 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 700 at 2.80000 ps -------------------------------- | E(kin)+E(total)=-3022.079 E(kin)=7467.912 temperature=502.175 | | Etotal =-10489.992 grad(E)=35.397 E(BOND)=2711.349 E(ANGL)=2245.188 | | E(DIHE)=1458.468 E(IMPR)=202.672 E(VDW )=467.125 E(ELEC)=-17607.686 | | E(HARM)=0.000 E(CDIH)=8.173 E(NCS )=0.000 E(NOE )=24.719 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3078.096 E(kin)=7428.710 temperature=499.539 | | Etotal =-10506.806 grad(E)=35.995 E(BOND)=2818.232 E(ANGL)=2260.190 | | E(DIHE)=1471.139 E(IMPR)=202.372 E(VDW )=463.279 E(ELEC)=-17755.183 | | E(HARM)=0.000 E(CDIH)=12.066 E(NCS )=0.000 E(NOE )=21.099 | | 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 50 steps ----------------------- | E(kin)+E(total)=26.329 E(kin)=43.816 temperature=2.946 | | Etotal =54.794 grad(E)=0.277 E(BOND)=55.021 E(ANGL)=38.820 | | E(DIHE)=7.954 E(IMPR)=5.399 E(VDW )=25.258 E(ELEC)=61.429 | | E(HARM)=0.000 E(CDIH)=4.109 E(NCS )=0.000 E(NOE )=3.626 | | E(COUP)=0.000 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)=-3286.509 E(kin)=7412.698 temperature=498.462 | | Etotal =-10699.208 grad(E)=35.881 E(BOND)=2826.639 E(ANGL)=2250.657 | | E(DIHE)=1466.243 E(IMPR)=197.436 E(VDW )=574.472 E(ELEC)=-18055.421 | | E(HARM)=0.000 E(CDIH)=15.445 E(NCS )=0.000 E(NOE )=25.323 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 700 steps ----------------------- | E(kin)+E(total)=577.266 E(kin)=81.374 temperature=5.472 | | Etotal =538.101 grad(E)=0.765 E(BOND)=86.159 E(ANGL)=89.335 | | E(DIHE)=17.479 E(IMPR)=13.941 E(VDW )=316.380 E(ELEC)=711.152 | | E(HARM)=0.000 E(CDIH)=4.912 E(NCS )=0.000 E(NOE )=4.862 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651930 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652747 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653178 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653981 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 750 at 3.00000 ps -------------------------------- | E(kin)+E(total)=-3059.284 E(kin)=7428.196 temperature=499.504 | | Etotal =-10487.480 grad(E)=36.053 E(BOND)=2830.086 E(ANGL)=2230.267 | | E(DIHE)=1477.060 E(IMPR)=203.980 E(VDW )=612.010 E(ELEC)=-17880.321 | | E(HARM)=0.000 E(CDIH)=13.965 E(NCS )=0.000 E(NOE )=25.473 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2973.896 E(kin)=7441.890 temperature=500.425 | | Etotal =-10415.786 grad(E)=36.112 E(BOND)=2830.252 E(ANGL)=2290.317 | | E(DIHE)=1462.279 E(IMPR)=212.575 E(VDW )=537.617 E(ELEC)=-17788.042 | | E(HARM)=0.000 E(CDIH)=16.374 E(NCS )=0.000 E(NOE )=22.842 | | 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)=37.206 E(kin)=62.802 temperature=4.223 | | Etotal =73.898 grad(E)=0.297 E(BOND)=52.875 E(ANGL)=36.373 | | E(DIHE)=6.885 E(IMPR)=6.675 E(VDW )=36.603 E(ELEC)=97.721 | | E(HARM)=0.000 E(CDIH)=5.250 E(NCS )=0.000 E(NOE )=4.452 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 750 steps ----------------------------- | E(kin)+E(total)=-3265.668 E(kin)=7414.645 temperature=498.593 | | Etotal =-10680.313 grad(E)=35.896 E(BOND)=2826.880 E(ANGL)=2253.301 | | E(DIHE)=1465.979 E(IMPR)=198.445 E(VDW )=572.015 E(ELEC)=-18037.596 | | E(HARM)=0.000 E(CDIH)=15.507 E(NCS )=0.000 E(NOE )=25.157 | | E(COUP)=0.000 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)=563.199 E(kin)=80.599 temperature=5.420 | | Etotal =524.987 grad(E)=0.746 E(BOND)=84.354 E(ANGL)=87.377 | | E(DIHE)=17.008 E(IMPR)=14.093 E(VDW )=305.936 E(ELEC)=690.729 | | E(HARM)=0.000 E(CDIH)=4.941 E(NCS )=0.000 E(NOE )=4.875 | | 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 654845 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656592 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 800 at 3.20000 ps -------------------------------- | E(kin)+E(total)=-3067.989 E(kin)=7461.951 temperature=501.774 | | Etotal =-10529.940 grad(E)=35.967 E(BOND)=2820.915 E(ANGL)=2209.366 | | E(DIHE)=1446.245 E(IMPR)=211.008 E(VDW )=577.822 E(ELEC)=-17832.725 | | E(HARM)=0.000 E(CDIH)=16.614 E(NCS )=0.000 E(NOE )=20.816 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3112.785 E(kin)=7436.641 temperature=500.072 | | Etotal =-10549.427 grad(E)=35.970 E(BOND)=2821.413 E(ANGL)=2236.123 | | E(DIHE)=1469.904 E(IMPR)=212.480 E(VDW )=566.494 E(ELEC)=-17894.226 | | E(HARM)=0.000 E(CDIH)=14.960 E(NCS )=0.000 E(NOE )=23.425 | | E(COUP)=0.000 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)=41.128 E(kin)=53.306 temperature=3.585 | | Etotal =62.469 grad(E)=0.257 E(BOND)=45.791 E(ANGL)=38.144 | | E(DIHE)=17.515 E(IMPR)=12.402 E(VDW )=25.681 E(ELEC)=46.590 | | E(HARM)=0.000 E(CDIH)=4.849 E(NCS )=0.000 E(NOE )=2.585 | | E(COUP)=0.000 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)=-3256.113 E(kin)=7416.019 temperature=498.685 | | Etotal =-10672.133 grad(E)=35.901 E(BOND)=2826.538 E(ANGL)=2252.227 | | E(DIHE)=1466.224 E(IMPR)=199.322 E(VDW )=571.670 E(ELEC)=-18028.636 | | E(HARM)=0.000 E(CDIH)=15.473 E(NCS )=0.000 E(NOE )=25.049 | | 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 800 steps ----------------------- | E(kin)+E(total)=546.666 E(kin)=79.348 temperature=5.336 | | Etotal =509.542 grad(E)=0.725 E(BOND)=82.485 E(ANGL)=85.239 | | E(DIHE)=17.067 E(IMPR)=14.400 E(VDW )=296.294 E(ELEC)=669.796 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=4.783 | | E(COUP)=0.000 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 657161 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657775 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658435 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659100 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 850 at 3.40000 ps -------------------------------- | E(kin)+E(total)=-3057.857 E(kin)=7350.816 temperature=494.301 | | Etotal =-10408.673 grad(E)=36.380 E(BOND)=2767.860 E(ANGL)=2293.907 | | E(DIHE)=1451.171 E(IMPR)=211.842 E(VDW )=507.283 E(ELEC)=-17669.933 | | E(HARM)=0.000 E(CDIH)=11.816 E(NCS )=0.000 E(NOE )=17.380 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3067.797 E(kin)=7432.503 temperature=499.794 | | Etotal =-10500.300 grad(E)=36.042 E(BOND)=2820.480 E(ANGL)=2229.746 | | E(DIHE)=1439.664 E(IMPR)=208.119 E(VDW )=531.783 E(ELEC)=-17766.239 | | E(HARM)=0.000 E(CDIH)=17.097 E(NCS )=0.000 E(NOE )=19.049 | | 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)=25.936 E(kin)=50.281 temperature=3.381 | | Etotal =54.368 grad(E)=0.258 E(BOND)=47.028 E(ANGL)=34.679 | | E(DIHE)=7.733 E(IMPR)=5.102 E(VDW )=38.105 E(ELEC)=39.430 | | E(HARM)=0.000 E(CDIH)=5.879 E(NCS )=0.000 E(NOE )=1.439 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 850 steps ----------------------------- | E(kin)+E(total)=-3245.036 E(kin)=7416.989 temperature=498.750 | | Etotal =-10662.025 grad(E)=35.909 E(BOND)=2826.182 E(ANGL)=2250.905 | | E(DIHE)=1464.662 E(IMPR)=199.840 E(VDW )=569.324 E(ELEC)=-18013.200 | | E(HARM)=0.000 E(CDIH)=15.568 E(NCS )=0.000 E(NOE )=24.696 | | 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 850 steps ----------------------- | E(kin)+E(total)=532.229 E(kin)=78.036 temperature=5.247 | | Etotal =496.154 grad(E)=0.707 E(BOND)=80.843 E(ANGL)=83.289 | | E(DIHE)=17.796 E(IMPR)=14.177 E(VDW )=287.749 E(ELEC)=652.794 | | E(HARM)=0.000 E(CDIH)=5.012 E(NCS )=0.000 E(NOE )=4.863 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659262 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659626 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660127 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 900 at 3.60000 ps -------------------------------- | E(kin)+E(total)=-3067.233 E(kin)=7396.224 temperature=497.354 | | Etotal =-10463.458 grad(E)=36.530 E(BOND)=2801.573 E(ANGL)=2308.382 | | E(DIHE)=1450.511 E(IMPR)=222.425 E(VDW )=460.093 E(ELEC)=-17740.261 | | E(HARM)=0.000 E(CDIH)=9.426 E(NCS )=0.000 E(NOE )=24.394 | | 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)=-3029.672 E(kin)=7439.713 temperature=500.278 | | Etotal =-10469.385 grad(E)=36.068 E(BOND)=2809.882 E(ANGL)=2242.786 | | E(DIHE)=1462.566 E(IMPR)=213.166 E(VDW )=490.793 E(ELEC)=-17728.791 | | E(HARM)=0.000 E(CDIH)=16.709 E(NCS )=0.000 E(NOE )=23.505 | | E(COUP)=0.000 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)=30.768 E(kin)=63.045 temperature=4.239 | | Etotal =70.875 grad(E)=0.451 E(BOND)=57.773 E(ANGL)=47.719 | | E(DIHE)=8.424 E(IMPR)=4.217 E(VDW )=9.707 E(ELEC)=42.538 | | E(HARM)=0.000 E(CDIH)=3.249 E(NCS )=0.000 E(NOE )=3.691 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 900 steps ----------------------------- | E(kin)+E(total)=-3233.071 E(kin)=7418.251 temperature=498.835 | | Etotal =-10651.323 grad(E)=35.918 E(BOND)=2825.276 E(ANGL)=2250.454 | | E(DIHE)=1464.545 E(IMPR)=200.580 E(VDW )=564.961 E(ELEC)=-17997.400 | | E(HARM)=0.000 E(CDIH)=15.632 E(NCS )=0.000 E(NOE )=24.630 | | E(COUP)=0.000 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)=519.631 E(kin)=77.454 temperature=5.208 | | Etotal =484.478 grad(E)=0.696 E(BOND)=79.824 E(ANGL)=81.741 | | E(DIHE)=17.415 E(IMPR)=14.146 E(VDW )=280.229 E(ELEC)=637.817 | | E(HARM)=0.000 E(CDIH)=4.937 E(NCS )=0.000 E(NOE )=4.813 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660809 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661346 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 950 at 3.80000 ps -------------------------------- | E(kin)+E(total)=-2993.528 E(kin)=7343.268 temperature=493.793 | | Etotal =-10336.796 grad(E)=36.849 E(BOND)=2828.182 E(ANGL)=2331.999 | | E(DIHE)=1465.455 E(IMPR)=227.269 E(VDW )=577.560 E(ELEC)=-17812.381 | | E(HARM)=0.000 E(CDIH)=14.621 E(NCS )=0.000 E(NOE )=30.499 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3061.379 E(kin)=7426.254 temperature=499.373 | | Etotal =-10487.632 grad(E)=35.995 E(BOND)=2821.727 E(ANGL)=2280.341 | | E(DIHE)=1454.258 E(IMPR)=221.934 E(VDW )=541.683 E(ELEC)=-17852.903 | | E(HARM)=0.000 E(CDIH)=15.140 E(NCS )=0.000 E(NOE )=30.187 | | 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)=26.580 E(kin)=74.093 temperature=4.982 | | Etotal =81.691 grad(E)=0.564 E(BOND)=50.198 E(ANGL)=60.774 | | E(DIHE)=11.455 E(IMPR)=7.347 E(VDW )=37.091 E(ELEC)=54.801 | | E(HARM)=0.000 E(CDIH)=3.315 E(NCS )=0.000 E(NOE )=3.521 | | E(COUP)=0.000 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)=-3224.035 E(kin)=7418.673 temperature=498.864 | | Etotal =-10642.707 grad(E)=35.922 E(BOND)=2825.089 E(ANGL)=2252.027 | | E(DIHE)=1464.004 E(IMPR)=201.704 E(VDW )=563.736 E(ELEC)=-17989.795 | | E(HARM)=0.000 E(CDIH)=15.606 E(NCS )=0.000 E(NOE )=24.922 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 950 steps ----------------------- | E(kin)+E(total)=507.260 E(kin)=77.302 temperature=5.198 | | Etotal =473.342 grad(E)=0.690 E(BOND)=78.548 E(ANGL)=81.049 | | E(DIHE)=17.306 E(IMPR)=14.668 E(VDW )=272.937 E(ELEC)=621.771 | | E(HARM)=0.000 E(CDIH)=4.866 E(NCS )=0.000 E(NOE )=4.913 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661543 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661801 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661707 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661854 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661736 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1000 at 4.00000 ps -------------------------------- | E(kin)+E(total)=-3009.175 E(kin)=7427.994 temperature=499.490 | | Etotal =-10437.169 grad(E)=36.383 E(BOND)=2789.552 E(ANGL)=2249.430 | | E(DIHE)=1437.269 E(IMPR)=211.860 E(VDW )=478.714 E(ELEC)=-17651.991 | | E(HARM)=0.000 E(CDIH)=16.473 E(NCS )=0.000 E(NOE )=31.525 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2973.014 E(kin)=7439.379 temperature=500.256 | | Etotal =-10412.392 grad(E)=36.110 E(BOND)=2824.334 E(ANGL)=2275.136 | | E(DIHE)=1436.902 E(IMPR)=232.843 E(VDW )=475.982 E(ELEC)=-17698.543 | | E(HARM)=0.000 E(CDIH)=16.358 E(NCS )=0.000 E(NOE )=24.596 | | E(COUP)=0.000 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)=41.682 E(kin)=74.938 temperature=5.039 | | Etotal =85.720 grad(E)=0.543 E(BOND)=58.717 E(ANGL)=62.845 | | E(DIHE)=9.454 E(IMPR)=9.986 E(VDW )=39.546 E(ELEC)=41.677 | | E(HARM)=0.000 E(CDIH)=3.917 E(NCS )=0.000 E(NOE )=3.718 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1000 steps ----------------------------- | E(kin)+E(total)=-3211.484 E(kin)=7419.708 temperature=498.933 | | Etotal =-10631.192 grad(E)=35.932 E(BOND)=2825.052 E(ANGL)=2253.182 | | E(DIHE)=1462.649 E(IMPR)=203.261 E(VDW )=559.348 E(ELEC)=-17975.232 | | E(HARM)=0.000 E(CDIH)=15.643 E(NCS )=0.000 E(NOE )=24.906 | | 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 1000 steps ----------------------- | E(kin)+E(total)=497.520 E(kin)=77.317 temperature=5.199 | | Etotal =464.475 grad(E)=0.685 E(BOND)=77.677 E(ANGL)=80.395 | | E(DIHE)=17.997 E(IMPR)=15.983 E(VDW )=266.860 E(ELEC)=609.414 | | E(HARM)=0.000 E(CDIH)=4.826 E(NCS )=0.000 E(NOE )=4.861 | | E(COUP)=0.000 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 662100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661808 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661769 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661812 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1050 at 4.20000 ps -------------------------------- | E(kin)+E(total)=-2995.078 E(kin)=7519.482 temperature=505.643 | | Etotal =-10514.560 grad(E)=35.759 E(BOND)=2777.144 E(ANGL)=2197.755 | | E(DIHE)=1460.359 E(IMPR)=226.231 E(VDW )=436.769 E(ELEC)=-17652.878 | | E(HARM)=0.000 E(CDIH)=17.550 E(NCS )=0.000 E(NOE )=22.510 | | E(COUP)=0.000 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)=-3000.027 E(kin)=7434.497 temperature=499.928 | | Etotal =-10434.523 grad(E)=36.093 E(BOND)=2826.630 E(ANGL)=2267.494 | | E(DIHE)=1447.795 E(IMPR)=213.027 E(VDW )=480.686 E(ELEC)=-17708.834 | | E(HARM)=0.000 E(CDIH)=14.049 E(NCS )=0.000 E(NOE )=24.630 | | E(COUP)=0.000 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)=14.078 E(kin)=54.877 temperature=3.690 | | Etotal =58.319 grad(E)=0.471 E(BOND)=38.337 E(ANGL)=61.382 | | E(DIHE)=13.197 E(IMPR)=7.699 E(VDW )=24.192 E(ELEC)=40.425 | | E(HARM)=0.000 E(CDIH)=4.679 E(NCS )=0.000 E(NOE )=4.355 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1050 steps ----------------------------- | E(kin)+E(total)=-3201.414 E(kin)=7420.412 temperature=498.981 | | Etotal =-10621.826 grad(E)=35.939 E(BOND)=2825.127 E(ANGL)=2253.864 | | E(DIHE)=1461.941 E(IMPR)=203.726 E(VDW )=555.602 E(ELEC)=-17962.547 | | E(HARM)=0.000 E(CDIH)=15.567 E(NCS )=0.000 E(NOE )=24.893 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1050 steps ----------------------- | E(kin)+E(total)=487.624 E(kin)=76.463 temperature=5.142 | | Etotal =455.390 grad(E)=0.677 E(BOND)=76.266 E(ANGL)=79.651 | | E(DIHE)=18.077 E(IMPR)=15.825 E(VDW )=261.020 E(ELEC)=597.492 | | E(HARM)=0.000 E(CDIH)=4.831 E(NCS )=0.000 E(NOE )=4.838 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661900 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662110 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662072 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662403 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1100 at 4.40000 ps -------------------------------- | E(kin)+E(total)=-2924.010 E(kin)=7491.634 temperature=503.770 | | Etotal =-10415.643 grad(E)=35.730 E(BOND)=2799.087 E(ANGL)=2261.186 | | E(DIHE)=1454.090 E(IMPR)=218.484 E(VDW )=520.282 E(ELEC)=-17709.022 | | E(HARM)=0.000 E(CDIH)=16.785 E(NCS )=0.000 E(NOE )=23.465 | | E(COUP)=0.000 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)=-2939.453 E(kin)=7427.327 temperature=499.446 | | Etotal =-10366.780 grad(E)=36.122 E(BOND)=2825.002 E(ANGL)=2283.331 | | E(DIHE)=1459.877 E(IMPR)=214.132 E(VDW )=482.561 E(ELEC)=-17668.702 | | E(HARM)=0.000 E(CDIH)=13.281 E(NCS )=0.000 E(NOE )=23.738 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=52.757 E(kin)=61.745 temperature=4.152 | | Etotal =76.815 grad(E)=0.456 E(BOND)=44.225 E(ANGL)=43.827 | | E(DIHE)=5.364 E(IMPR)=7.632 E(VDW )=26.141 E(ELEC)=51.684 | | E(HARM)=0.000 E(CDIH)=3.507 E(NCS )=0.000 E(NOE )=3.154 | | E(COUP)=0.000 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)=-3189.507 E(kin)=7420.726 temperature=499.002 | | Etotal =-10610.233 grad(E)=35.948 E(BOND)=2825.121 E(ANGL)=2255.203 | | E(DIHE)=1461.847 E(IMPR)=204.199 E(VDW )=552.282 E(ELEC)=-17949.190 | | E(HARM)=0.000 E(CDIH)=15.463 E(NCS )=0.000 E(NOE )=24.840 | | E(COUP)=0.000 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)=479.659 E(kin)=75.870 temperature=5.102 | | Etotal =448.380 grad(E)=0.670 E(BOND)=75.107 E(ANGL)=78.618 | | E(DIHE)=17.703 E(IMPR)=15.697 E(VDW )=255.533 E(ELEC)=587.058 | | E(HARM)=0.000 E(CDIH)=4.803 E(NCS )=0.000 E(NOE )=4.781 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 662323 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662187 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662341 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1150 at 4.60000 ps -------------------------------- | E(kin)+E(total)=-3041.425 E(kin)=7529.944 temperature=506.346 | | Etotal =-10571.369 grad(E)=35.581 E(BOND)=2794.404 E(ANGL)=2202.008 | | E(DIHE)=1457.036 E(IMPR)=204.225 E(VDW )=454.276 E(ELEC)=-17715.182 | | E(HARM)=0.000 E(CDIH)=16.715 E(NCS )=0.000 E(NOE )=15.147 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2972.460 E(kin)=7449.760 temperature=500.954 | | Etotal =-10422.220 grad(E)=36.089 E(BOND)=2823.394 E(ANGL)=2251.343 | | E(DIHE)=1465.952 E(IMPR)=211.676 E(VDW )=492.611 E(ELEC)=-17703.465 | | E(HARM)=0.000 E(CDIH)=14.898 E(NCS )=0.000 E(NOE )=21.370 | | E(COUP)=0.000 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)=37.888 E(kin)=54.700 temperature=3.678 | | Etotal =70.251 grad(E)=0.404 E(BOND)=45.146 E(ANGL)=51.992 | | E(DIHE)=7.084 E(IMPR)=5.032 E(VDW )=33.785 E(ELEC)=46.388 | | E(HARM)=0.000 E(CDIH)=2.983 E(NCS )=0.000 E(NOE )=2.704 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1150 steps ----------------------------- | E(kin)+E(total)=-3180.070 E(kin)=7421.989 temperature=499.087 | | Etotal =-10602.059 grad(E)=35.954 E(BOND)=2825.046 E(ANGL)=2255.035 | | E(DIHE)=1462.026 E(IMPR)=204.524 E(VDW )=549.688 E(ELEC)=-17938.506 | | E(HARM)=0.000 E(CDIH)=15.439 E(NCS )=0.000 E(NOE )=24.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1150 steps ----------------------- | E(kin)+E(total)=471.266 E(kin)=75.307 temperature=5.064 | | Etotal =440.441 grad(E)=0.661 E(BOND)=74.057 E(ANGL)=77.655 | | E(DIHE)=17.397 E(IMPR)=15.463 E(VDW )=250.311 E(ELEC)=576.418 | | E(HARM)=0.000 E(CDIH)=4.740 E(NCS )=0.000 E(NOE )=4.762 | | 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 662304 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662253 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662198 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662126 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1200 at 4.80000 ps -------------------------------- | E(kin)+E(total)=-3045.235 E(kin)=7421.085 temperature=499.026 | | Etotal =-10466.320 grad(E)=35.550 E(BOND)=2772.163 E(ANGL)=2241.194 | | E(DIHE)=1451.799 E(IMPR)=207.230 E(VDW )=471.116 E(ELEC)=-17649.692 | | E(HARM)=0.000 E(CDIH)=17.638 E(NCS )=0.000 E(NOE )=22.233 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-3060.136 E(kin)=7433.718 temperature=499.875 | | Etotal =-10493.855 grad(E)=35.957 E(BOND)=2809.827 E(ANGL)=2254.201 | | E(DIHE)=1454.536 E(IMPR)=212.811 E(VDW )=458.415 E(ELEC)=-17719.235 | | E(HARM)=0.000 E(CDIH)=15.446 E(NCS )=0.000 E(NOE )=20.143 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.107 E(kin)=47.518 temperature=3.195 | | Etotal =52.539 grad(E)=0.382 E(BOND)=42.083 E(ANGL)=52.330 | | E(DIHE)=8.922 E(IMPR)=6.823 E(VDW )=42.055 E(ELEC)=42.218 | | E(HARM)=0.000 E(CDIH)=5.151 E(NCS )=0.000 E(NOE )=6.260 | | E(COUP)=0.000 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)=-3175.073 E(kin)=7422.478 temperature=499.119 | | Etotal =-10597.550 grad(E)=35.954 E(BOND)=2824.412 E(ANGL)=2255.001 | | E(DIHE)=1461.714 E(IMPR)=204.869 E(VDW )=545.885 E(ELEC)=-17929.370 | | E(HARM)=0.000 E(CDIH)=15.439 E(NCS )=0.000 E(NOE )=24.500 | | 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 1200 steps ----------------------- | E(kin)+E(total)=461.983 E(kin)=74.393 temperature=5.003 | | Etotal =431.842 grad(E)=0.652 E(BOND)=73.069 E(ANGL)=76.767 | | E(DIHE)=17.193 E(IMPR)=15.291 E(VDW )=245.869 E(ELEC)=566.045 | | E(HARM)=0.000 E(CDIH)=4.757 E(NCS )=0.000 E(NOE )=4.919 | | E(COUP)=0.000 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 661991 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661806 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661872 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661738 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1250 at 5.00000 ps -------------------------------- | E(kin)+E(total)=-2942.711 E(kin)=7417.585 temperature=498.791 | | Etotal =-10360.296 grad(E)=36.045 E(BOND)=2774.821 E(ANGL)=2274.500 | | E(DIHE)=1471.079 E(IMPR)=221.731 E(VDW )=490.212 E(ELEC)=-17635.587 | | E(HARM)=0.000 E(CDIH)=21.797 E(NCS )=0.000 E(NOE )=21.151 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3002.165 E(kin)=7423.902 temperature=499.215 | | Etotal =-10426.067 grad(E)=35.973 E(BOND)=2813.825 E(ANGL)=2260.046 | | E(DIHE)=1453.132 E(IMPR)=203.881 E(VDW )=469.552 E(ELEC)=-17668.703 | | E(HARM)=0.000 E(CDIH)=17.376 E(NCS )=0.000 E(NOE )=24.825 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=34.433 E(kin)=51.397 temperature=3.456 | | Etotal =64.698 grad(E)=0.390 E(BOND)=39.234 E(ANGL)=47.945 | | E(DIHE)=12.885 E(IMPR)=7.643 E(VDW )=19.703 E(ELEC)=37.249 | | E(HARM)=0.000 E(CDIH)=6.159 E(NCS )=0.000 E(NOE )=3.702 | | 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 1250 steps ----------------------------- | E(kin)+E(total)=-3168.157 E(kin)=7422.534 temperature=499.123 | | Etotal =-10590.691 grad(E)=35.955 E(BOND)=2823.988 E(ANGL)=2255.202 | | E(DIHE)=1461.371 E(IMPR)=204.830 E(VDW )=542.831 E(ELEC)=-17918.943 | | E(HARM)=0.000 E(CDIH)=15.517 E(NCS )=0.000 E(NOE )=24.513 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1250 steps ----------------------- | E(kin)+E(total)=453.968 E(kin)=73.612 temperature=4.950 | | Etotal =424.647 grad(E)=0.643 E(BOND)=72.051 E(ANGL)=75.831 | | E(DIHE)=17.125 E(IMPR)=15.061 E(VDW )=241.397 E(ELEC)=557.006 | | E(HARM)=0.000 E(CDIH)=4.836 E(NCS )=0.000 E(NOE )=4.876 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661606 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661465 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661328 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661049 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660929 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1300 at 5.20000 ps -------------------------------- | E(kin)+E(total)=-2983.984 E(kin)=7451.578 temperature=501.076 | | Etotal =-10435.563 grad(E)=35.989 E(BOND)=2774.975 E(ANGL)=2293.302 | | E(DIHE)=1443.385 E(IMPR)=198.757 E(VDW )=434.315 E(ELEC)=-17626.719 | | E(HARM)=0.000 E(CDIH)=20.917 E(NCS )=0.000 E(NOE )=25.505 | | E(COUP)=0.000 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)=-2969.514 E(kin)=7441.993 temperature=500.432 | | Etotal =-10411.506 grad(E)=35.945 E(BOND)=2809.203 E(ANGL)=2250.696 | | E(DIHE)=1443.338 E(IMPR)=217.440 E(VDW )=447.846 E(ELEC)=-17621.362 | | E(HARM)=0.000 E(CDIH)=15.990 E(NCS )=0.000 E(NOE )=25.342 | | 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)=20.921 E(kin)=44.124 temperature=2.967 | | Etotal =45.740 grad(E)=0.288 E(BOND)=41.771 E(ANGL)=38.127 | | E(DIHE)=14.566 E(IMPR)=7.562 E(VDW )=24.513 E(ELEC)=39.157 | | E(HARM)=0.000 E(CDIH)=4.832 E(NCS )=0.000 E(NOE )=5.638 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1300 steps ----------------------------- | E(kin)+E(total)=-3160.516 E(kin)=7423.283 temperature=499.174 | | Etotal =-10583.799 grad(E)=35.954 E(BOND)=2823.420 E(ANGL)=2255.029 | | E(DIHE)=1460.677 E(IMPR)=205.315 E(VDW )=539.178 E(ELEC)=-17907.498 | | E(HARM)=0.000 E(CDIH)=15.535 E(NCS )=0.000 E(NOE )=24.545 | | E(COUP)=0.000 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)=446.807 E(kin)=72.796 temperature=4.895 | | Etotal =417.920 grad(E)=0.633 E(BOND)=71.182 E(ANGL)=74.738 | | E(DIHE)=17.383 E(IMPR)=15.040 E(VDW )=237.462 E(ELEC)=549.233 | | E(HARM)=0.000 E(CDIH)=4.837 E(NCS )=0.000 E(NOE )=4.910 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660802 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660574 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660118 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660257 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1350 at 5.40000 ps -------------------------------- | E(kin)+E(total)=-2913.068 E(kin)=7329.680 temperature=492.879 | | Etotal =-10242.748 grad(E)=36.567 E(BOND)=2882.039 E(ANGL)=2308.097 | | E(DIHE)=1454.423 E(IMPR)=218.453 E(VDW )=560.867 E(ELEC)=-17701.634 | | E(HARM)=0.000 E(CDIH)=20.630 E(NCS )=0.000 E(NOE )=14.376 | | E(COUP)=0.000 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)=-2945.580 E(kin)=7425.327 temperature=499.311 | | Etotal =-10370.907 grad(E)=35.985 E(BOND)=2811.570 E(ANGL)=2222.748 | | E(DIHE)=1452.337 E(IMPR)=212.964 E(VDW )=498.181 E(ELEC)=-17612.689 | | E(HARM)=0.000 E(CDIH)=17.816 E(NCS )=0.000 E(NOE )=26.166 | | E(COUP)=0.000 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)=39.597 E(kin)=53.568 temperature=3.602 | | Etotal =64.757 grad(E)=0.328 E(BOND)=36.702 E(ANGL)=41.200 | | E(DIHE)=5.087 E(IMPR)=5.930 E(VDW )=36.379 E(ELEC)=40.327 | | E(HARM)=0.000 E(CDIH)=4.330 E(NCS )=0.000 E(NOE )=10.025 | | 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 1350 steps ----------------------------- | E(kin)+E(total)=-3152.556 E(kin)=7423.359 temperature=499.179 | | Etotal =-10575.914 grad(E)=35.955 E(BOND)=2822.981 E(ANGL)=2253.834 | | E(DIHE)=1460.368 E(IMPR)=205.598 E(VDW )=537.660 E(ELEC)=-17896.579 | | E(HARM)=0.000 E(CDIH)=15.619 E(NCS )=0.000 E(NOE )=24.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1350 steps ----------------------- | E(kin)+E(total)=440.396 E(kin)=72.176 temperature=4.853 | | Etotal =412.262 grad(E)=0.625 E(BOND)=70.243 E(ANGL)=74.020 | | E(DIHE)=17.158 E(IMPR)=14.873 E(VDW )=233.257 E(ELEC)=541.890 | | E(HARM)=0.000 E(CDIH)=4.838 E(NCS )=0.000 E(NOE )=5.199 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 660016 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659701 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659671 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659610 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1400 at 5.60000 ps -------------------------------- | E(kin)+E(total)=-2924.955 E(kin)=7393.672 temperature=497.182 | | Etotal =-10318.627 grad(E)=36.094 E(BOND)=2818.590 E(ANGL)=2259.815 | | E(DIHE)=1444.386 E(IMPR)=209.516 E(VDW )=510.382 E(ELEC)=-17610.048 | | E(HARM)=0.000 E(CDIH)=16.861 E(NCS )=0.000 E(NOE )=31.870 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2974.044 E(kin)=7438.116 temperature=500.171 | | Etotal =-10412.160 grad(E)=35.987 E(BOND)=2814.833 E(ANGL)=2227.958 | | E(DIHE)=1438.335 E(IMPR)=204.609 E(VDW )=529.703 E(ELEC)=-17667.193 | | E(HARM)=0.000 E(CDIH)=14.997 E(NCS )=0.000 E(NOE )=24.598 | | E(COUP)=0.000 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)=49.723 E(kin)=49.911 temperature=3.356 | | Etotal =64.171 grad(E)=0.214 E(BOND)=35.165 E(ANGL)=42.789 | | E(DIHE)=5.635 E(IMPR)=7.920 E(VDW )=18.450 E(ELEC)=50.214 | | E(HARM)=0.000 E(CDIH)=3.834 E(NCS )=0.000 E(NOE )=4.863 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1400 steps ----------------------------- | E(kin)+E(total)=-3146.180 E(kin)=7423.886 temperature=499.214 | | Etotal =-10570.066 grad(E)=35.957 E(BOND)=2822.690 E(ANGL)=2252.909 | | E(DIHE)=1459.581 E(IMPR)=205.563 E(VDW )=537.376 E(ELEC)=-17888.387 | | E(HARM)=0.000 E(CDIH)=15.597 E(NCS )=0.000 E(NOE )=24.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1400 steps ----------------------- | E(kin)+E(total)=433.829 E(kin)=71.553 temperature=4.812 | | Etotal =406.154 grad(E)=0.615 E(BOND)=69.313 E(ANGL)=73.292 | | E(DIHE)=17.371 E(IMPR)=14.683 E(VDW )=229.085 E(ELEC)=533.909 | | E(HARM)=0.000 E(CDIH)=4.807 E(NCS )=0.000 E(NOE )=5.188 | | E(COUP)=0.000 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 659227 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659114 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659005 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659172 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1450 at 5.80000 ps -------------------------------- | E(kin)+E(total)=-3032.491 E(kin)=7410.183 temperature=498.293 | | Etotal =-10442.675 grad(E)=35.796 E(BOND)=2825.391 E(ANGL)=2212.399 | | E(DIHE)=1444.259 E(IMPR)=202.007 E(VDW )=425.718 E(ELEC)=-17599.440 | | E(HARM)=0.000 E(CDIH)=17.849 E(NCS )=0.000 E(NOE )=29.143 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2972.596 E(kin)=7448.638 temperature=500.879 | | Etotal =-10421.234 grad(E)=35.957 E(BOND)=2806.924 E(ANGL)=2250.179 | | E(DIHE)=1441.666 E(IMPR)=207.039 E(VDW )=473.098 E(ELEC)=-17643.902 | | E(HARM)=0.000 E(CDIH)=15.989 E(NCS )=0.000 E(NOE )=27.774 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=51.280 E(kin)=44.242 temperature=2.975 | | Etotal =65.047 grad(E)=0.202 E(BOND)=56.552 E(ANGL)=40.394 | | E(DIHE)=8.264 E(IMPR)=8.348 E(VDW )=25.136 E(ELEC)=44.564 | | E(HARM)=0.000 E(CDIH)=5.422 E(NCS )=0.000 E(NOE )=3.269 | | 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 1450 steps ----------------------------- | E(kin)+E(total)=-3140.195 E(kin)=7424.739 temperature=499.272 | | Etotal =-10564.934 grad(E)=35.957 E(BOND)=2822.146 E(ANGL)=2252.815 | | E(DIHE)=1458.963 E(IMPR)=205.614 E(VDW )=535.159 E(ELEC)=-17879.956 | | E(HARM)=0.000 E(CDIH)=15.611 E(NCS )=0.000 E(NOE )=24.714 | | E(COUP)=0.000 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)=427.565 E(kin)=70.930 temperature=4.770 | | Etotal =400.195 grad(E)=0.605 E(BOND)=68.973 E(ANGL)=72.409 | | E(DIHE)=17.447 E(IMPR)=14.513 E(VDW )=225.454 E(ELEC)=526.581 | | E(HARM)=0.000 E(CDIH)=4.830 E(NCS )=0.000 E(NOE )=5.166 | | E(COUP)=0.000 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 659080 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658837 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658833 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658679 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1500 at 6.00000 ps -------------------------------- | E(kin)+E(total)=-2904.098 E(kin)=7464.884 temperature=501.971 | | Etotal =-10368.982 grad(E)=36.108 E(BOND)=2752.467 E(ANGL)=2247.805 | | E(DIHE)=1452.687 E(IMPR)=216.861 E(VDW )=447.611 E(ELEC)=-17521.758 | | E(HARM)=0.000 E(CDIH)=13.945 E(NCS )=0.000 E(NOE )=21.400 | | E(COUP)=0.000 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)=-2935.623 E(kin)=7422.823 temperature=499.143 | | Etotal =-10358.447 grad(E)=35.986 E(BOND)=2815.485 E(ANGL)=2239.099 | | E(DIHE)=1450.476 E(IMPR)=211.935 E(VDW )=467.680 E(ELEC)=-17580.132 | | E(HARM)=0.000 E(CDIH)=16.024 E(NCS )=0.000 E(NOE )=20.986 | | E(COUP)=0.000 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)=37.576 E(kin)=57.883 temperature=3.892 | | Etotal =57.495 grad(E)=0.248 E(BOND)=56.590 E(ANGL)=38.824 | | E(DIHE)=5.686 E(IMPR)=7.156 E(VDW )=21.369 E(ELEC)=50.423 | | E(HARM)=0.000 E(CDIH)=5.814 E(NCS )=0.000 E(NOE )=3.634 | | 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 1500 steps ----------------------------- | E(kin)+E(total)=-3133.376 E(kin)=7424.675 temperature=499.267 | | Etotal =-10558.051 grad(E)=35.958 E(BOND)=2821.924 E(ANGL)=2252.358 | | E(DIHE)=1458.681 E(IMPR)=205.824 E(VDW )=532.910 E(ELEC)=-17869.962 | | E(HARM)=0.000 E(CDIH)=15.624 E(NCS )=0.000 E(NOE )=24.590 | | 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 1500 steps ----------------------- | E(kin)+E(total)=422.035 E(kin)=70.535 temperature=4.743 | | Etotal =395.350 grad(E)=0.597 E(BOND)=68.606 E(ANGL)=71.586 | | E(DIHE)=17.252 E(IMPR)=14.374 E(VDW )=222.030 E(ELEC)=520.602 | | E(HARM)=0.000 E(CDIH)=4.867 E(NCS )=0.000 E(NOE )=5.166 | | E(COUP)=0.000 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 658687 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658416 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658245 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658088 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1550 at 6.20000 ps -------------------------------- | E(kin)+E(total)=-2949.547 E(kin)=7494.684 temperature=503.975 | | Etotal =-10444.230 grad(E)=36.019 E(BOND)=2796.558 E(ANGL)=2265.157 | | E(DIHE)=1439.191 E(IMPR)=207.375 E(VDW )=450.906 E(ELEC)=-17641.795 | | E(HARM)=0.000 E(CDIH)=12.278 E(NCS )=0.000 E(NOE )=26.099 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2925.603 E(kin)=7440.593 temperature=500.338 | | Etotal =-10366.196 grad(E)=36.070 E(BOND)=2807.396 E(ANGL)=2246.250 | | E(DIHE)=1456.553 E(IMPR)=215.064 E(VDW )=448.756 E(ELEC)=-17576.802 | | E(HARM)=0.000 E(CDIH)=13.310 E(NCS )=0.000 E(NOE )=23.276 | | E(COUP)=0.000 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)=18.138 E(kin)=44.605 temperature=2.999 | | Etotal =47.226 grad(E)=0.220 E(BOND)=52.744 E(ANGL)=43.045 | | E(DIHE)=7.432 E(IMPR)=4.800 E(VDW )=29.154 E(ELEC)=71.419 | | E(HARM)=0.000 E(CDIH)=3.461 E(NCS )=0.000 E(NOE )=4.472 | | E(COUP)=0.000 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)=-3126.673 E(kin)=7425.189 temperature=499.302 | | Etotal =-10551.862 grad(E)=35.961 E(BOND)=2821.455 E(ANGL)=2252.161 | | E(DIHE)=1458.612 E(IMPR)=206.122 E(VDW )=530.195 E(ELEC)=-17860.505 | | E(HARM)=0.000 E(CDIH)=15.550 E(NCS )=0.000 E(NOE )=24.547 | | E(COUP)=0.000 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)=416.804 E(kin)=69.906 temperature=4.701 | | Etotal =390.487 grad(E)=0.589 E(BOND)=68.201 E(ANGL)=70.853 | | E(DIHE)=17.028 E(IMPR)=14.260 E(VDW )=218.987 E(ELEC)=514.909 | | E(HARM)=0.000 E(CDIH)=4.845 E(NCS )=0.000 E(NOE )=5.150 | | E(COUP)=0.000 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 658107 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658027 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658092 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658065 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1600 at 6.40000 ps -------------------------------- | E(kin)+E(total)=-2942.462 E(kin)=7426.632 temperature=499.399 | | Etotal =-10369.094 grad(E)=36.194 E(BOND)=2831.934 E(ANGL)=2256.899 | | E(DIHE)=1431.951 E(IMPR)=220.085 E(VDW )=507.523 E(ELEC)=-17645.972 | | E(HARM)=0.000 E(CDIH)=11.657 E(NCS )=0.000 E(NOE )=16.830 | | E(COUP)=0.000 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)=-2961.470 E(kin)=7433.934 temperature=499.890 | | Etotal =-10395.404 grad(E)=36.004 E(BOND)=2812.823 E(ANGL)=2240.987 | | E(DIHE)=1437.196 E(IMPR)=213.841 E(VDW )=446.509 E(ELEC)=-17587.061 | | E(HARM)=0.000 E(CDIH)=13.922 E(NCS )=0.000 E(NOE )=26.379 | | E(COUP)=0.000 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)=13.391 E(kin)=47.366 temperature=3.185 | | Etotal =47.257 grad(E)=0.267 E(BOND)=51.149 E(ANGL)=42.609 | | E(DIHE)=4.070 E(IMPR)=5.161 E(VDW )=36.336 E(ELEC)=57.250 | | E(HARM)=0.000 E(CDIH)=4.448 E(NCS )=0.000 E(NOE )=6.545 | | E(COUP)=0.000 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)=-3121.511 E(kin)=7425.462 temperature=499.320 | | Etotal =-10546.973 grad(E)=35.963 E(BOND)=2821.186 E(ANGL)=2251.812 | | E(DIHE)=1457.943 E(IMPR)=206.364 E(VDW )=527.580 E(ELEC)=-17851.960 | | E(HARM)=0.000 E(CDIH)=15.499 E(NCS )=0.000 E(NOE )=24.605 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1600 steps ----------------------- | E(kin)+E(total)=411.253 E(kin)=69.329 temperature=4.662 | | Etotal =385.391 grad(E)=0.581 E(BOND)=67.749 E(ANGL)=70.170 | | E(DIHE)=17.184 E(IMPR)=14.129 E(VDW )=216.125 E(ELEC)=509.128 | | E(HARM)=0.000 E(CDIH)=4.842 E(NCS )=0.000 E(NOE )=5.209 | | 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 657943 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657778 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657587 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1650 at 6.60000 ps -------------------------------- | E(kin)+E(total)=-3004.480 E(kin)=7385.518 temperature=496.634 | | Etotal =-10389.998 grad(E)=35.816 E(BOND)=2828.733 E(ANGL)=2257.570 | | E(DIHE)=1444.695 E(IMPR)=210.806 E(VDW )=595.196 E(ELEC)=-17760.326 | | E(HARM)=0.000 E(CDIH)=9.795 E(NCS )=0.000 E(NOE )=23.533 | | E(COUP)=0.000 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)=-2973.487 E(kin)=7441.908 temperature=500.426 | | Etotal =-10415.394 grad(E)=35.910 E(BOND)=2801.859 E(ANGL)=2228.338 | | E(DIHE)=1448.010 E(IMPR)=222.755 E(VDW )=523.181 E(ELEC)=-17682.603 | | E(HARM)=0.000 E(CDIH)=17.414 E(NCS )=0.000 E(NOE )=25.650 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=17.481 E(kin)=43.683 temperature=2.937 | | Etotal =45.735 grad(E)=0.308 E(BOND)=48.682 E(ANGL)=44.971 | | E(DIHE)=13.071 E(IMPR)=6.099 E(VDW )=35.651 E(ELEC)=61.122 | | E(HARM)=0.000 E(CDIH)=3.596 E(NCS )=0.000 E(NOE )=5.708 | | E(COUP)=0.000 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)=-3117.025 E(kin)=7425.960 temperature=499.354 | | Etotal =-10542.986 grad(E)=35.961 E(BOND)=2820.600 E(ANGL)=2251.101 | | E(DIHE)=1457.642 E(IMPR)=206.860 E(VDW )=527.447 E(ELEC)=-17846.828 | | E(HARM)=0.000 E(CDIH)=15.557 E(NCS )=0.000 E(NOE )=24.636 | | E(COUP)=0.000 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)=405.779 E(kin)=68.751 temperature=4.623 | | Etotal =380.260 grad(E)=0.575 E(BOND)=67.333 E(ANGL)=69.657 | | E(DIHE)=17.159 E(IMPR)=14.234 E(VDW )=212.917 E(ELEC)=502.308 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=5.228 | | E(COUP)=0.000 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 657481 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657673 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657449 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657618 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1700 at 6.80000 ps -------------------------------- | E(kin)+E(total)=-3001.333 E(kin)=7370.308 temperature=495.611 | | Etotal =-10371.641 grad(E)=35.518 E(BOND)=2864.168 E(ANGL)=2191.884 | | E(DIHE)=1420.704 E(IMPR)=213.309 E(VDW )=424.423 E(ELEC)=-17524.120 | | E(HARM)=0.000 E(CDIH)=14.835 E(NCS )=0.000 E(NOE )=23.155 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2980.342 E(kin)=7433.748 temperature=499.877 | | Etotal =-10414.090 grad(E)=35.908 E(BOND)=2796.872 E(ANGL)=2252.910 | | E(DIHE)=1433.421 E(IMPR)=206.802 E(VDW )=533.122 E(ELEC)=-17674.554 | | E(HARM)=0.000 E(CDIH)=16.016 E(NCS )=0.000 E(NOE )=21.321 | | 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)=38.489 E(kin)=68.835 temperature=4.629 | | Etotal =75.857 grad(E)=0.444 E(BOND)=55.303 E(ANGL)=54.552 | | E(DIHE)=8.614 E(IMPR)=8.170 E(VDW )=55.440 E(ELEC)=88.373 | | E(HARM)=0.000 E(CDIH)=3.147 E(NCS )=0.000 E(NOE )=2.746 | | 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 1700 steps ----------------------------- | E(kin)+E(total)=-3113.005 E(kin)=7426.189 temperature=499.369 | | Etotal =-10539.195 grad(E)=35.959 E(BOND)=2819.902 E(ANGL)=2251.154 | | E(DIHE)=1456.929 E(IMPR)=206.859 E(VDW )=527.614 E(ELEC)=-17841.761 | | E(HARM)=0.000 E(CDIH)=15.570 E(NCS )=0.000 E(NOE )=24.539 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1700 steps ----------------------- | E(kin)+E(total)=400.488 E(kin)=68.766 temperature=4.624 | | Etotal =375.484 grad(E)=0.572 E(BOND)=67.129 E(ANGL)=69.260 | | E(DIHE)=17.456 E(IMPR)=14.093 E(VDW )=209.980 E(ELEC)=495.953 | | E(HARM)=0.000 E(CDIH)=4.780 E(NCS )=0.000 E(NOE )=5.202 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657018 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657157 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657228 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1750 at 7.00000 ps -------------------------------- | E(kin)+E(total)=-2911.386 E(kin)=7488.931 temperature=503.588 | | Etotal =-10400.317 grad(E)=35.261 E(BOND)=2762.138 E(ANGL)=2280.629 | | E(DIHE)=1448.088 E(IMPR)=210.695 E(VDW )=342.868 E(ELEC)=-17493.763 | | E(HARM)=0.000 E(CDIH)=11.025 E(NCS )=0.000 E(NOE )=38.004 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2928.150 E(kin)=7427.781 temperature=499.476 | | Etotal =-10355.931 grad(E)=35.934 E(BOND)=2795.897 E(ANGL)=2245.427 | | E(DIHE)=1441.877 E(IMPR)=209.495 E(VDW )=400.641 E(ELEC)=-17496.368 | | E(HARM)=0.000 E(CDIH)=15.970 E(NCS )=0.000 E(NOE )=31.130 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=19.516 E(kin)=52.911 temperature=3.558 | | Etotal =55.227 grad(E)=0.443 E(BOND)=50.436 E(ANGL)=43.744 | | E(DIHE)=10.081 E(IMPR)=6.773 E(VDW )=31.945 E(ELEC)=47.448 | | E(HARM)=0.000 E(CDIH)=5.132 E(NCS )=0.000 E(NOE )=5.037 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1750 steps ----------------------------- | E(kin)+E(total)=-3107.724 E(kin)=7426.235 temperature=499.372 | | Etotal =-10533.958 grad(E)=35.959 E(BOND)=2819.216 E(ANGL)=2250.990 | | E(DIHE)=1456.499 E(IMPR)=206.934 E(VDW )=523.986 E(ELEC)=-17831.893 | | E(HARM)=0.000 E(CDIH)=15.582 E(NCS )=0.000 E(NOE )=24.727 | | 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 1750 steps ----------------------- | E(kin)+E(total)=395.939 E(kin)=68.364 temperature=4.597 | | Etotal =371.456 grad(E)=0.569 E(BOND)=66.830 E(ANGL)=68.670 | | E(DIHE)=17.469 E(IMPR)=13.944 E(VDW )=208.107 E(ELEC)=492.257 | | E(HARM)=0.000 E(CDIH)=4.791 E(NCS )=0.000 E(NOE )=5.312 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657148 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657383 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657572 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1800 at 7.20000 ps -------------------------------- | E(kin)+E(total)=-2994.465 E(kin)=7459.893 temperature=501.635 | | Etotal =-10454.358 grad(E)=35.664 E(BOND)=2767.063 E(ANGL)=2283.721 | | E(DIHE)=1432.746 E(IMPR)=210.803 E(VDW )=420.520 E(ELEC)=-17605.202 | | E(HARM)=0.000 E(CDIH)=12.033 E(NCS )=0.000 E(NOE )=23.956 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2953.487 E(kin)=7445.964 temperature=500.699 | | Etotal =-10399.451 grad(E)=35.864 E(BOND)=2785.765 E(ANGL)=2254.368 | | E(DIHE)=1439.717 E(IMPR)=214.245 E(VDW )=433.034 E(ELEC)=-17571.400 | | E(HARM)=0.000 E(CDIH)=17.802 E(NCS )=0.000 E(NOE )=27.018 | | E(COUP)=0.000 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)=26.724 E(kin)=60.072 temperature=4.040 | | Etotal =65.275 grad(E)=0.463 E(BOND)=55.228 E(ANGL)=54.458 | | E(DIHE)=7.659 E(IMPR)=5.444 E(VDW )=48.271 E(ELEC)=76.109 | | E(HARM)=0.000 E(CDIH)=5.164 E(NCS )=0.000 E(NOE )=6.220 | | E(COUP)=0.000 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)=-3103.439 E(kin)=7426.783 temperature=499.409 | | Etotal =-10530.222 grad(E)=35.956 E(BOND)=2818.287 E(ANGL)=2251.084 | | E(DIHE)=1456.033 E(IMPR)=207.137 E(VDW )=521.459 E(ELEC)=-17824.657 | | E(HARM)=0.000 E(CDIH)=15.643 E(NCS )=0.000 E(NOE )=24.791 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1800 steps ----------------------- | E(kin)+E(total)=391.248 E(kin)=68.225 temperature=4.588 | | Etotal =367.088 grad(E)=0.566 E(BOND)=66.762 E(ANGL)=68.317 | | E(DIHE)=17.491 E(IMPR)=13.831 E(VDW )=205.897 E(ELEC)=487.421 | | E(HARM)=0.000 E(CDIH)=4.815 E(NCS )=0.000 E(NOE )=5.353 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658071 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658014 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657974 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1850 at 7.40000 ps -------------------------------- | E(kin)+E(total)=-2977.092 E(kin)=7374.171 temperature=495.871 | | Etotal =-10351.264 grad(E)=36.075 E(BOND)=2719.731 E(ANGL)=2223.493 | | E(DIHE)=1434.869 E(IMPR)=215.276 E(VDW )=476.535 E(ELEC)=-17458.068 | | E(HARM)=0.000 E(CDIH)=17.014 E(NCS )=0.000 E(NOE )=19.887 | | 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)=-2988.056 E(kin)=7432.935 temperature=499.823 | | Etotal =-10420.991 grad(E)=35.747 E(BOND)=2772.645 E(ANGL)=2225.741 | | E(DIHE)=1433.010 E(IMPR)=223.272 E(VDW )=495.226 E(ELEC)=-17614.901 | | E(HARM)=0.000 E(CDIH)=16.530 E(NCS )=0.000 E(NOE )=27.487 | | E(COUP)=0.000 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)=18.526 E(kin)=50.294 temperature=3.382 | | Etotal =55.739 grad(E)=0.448 E(BOND)=43.976 E(ANGL)=51.344 | | E(DIHE)=7.347 E(IMPR)=8.883 E(VDW )=26.578 E(ELEC)=56.659 | | E(HARM)=0.000 E(CDIH)=5.063 E(NCS )=0.000 E(NOE )=5.942 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1850 steps ----------------------------- | E(kin)+E(total)=-3100.321 E(kin)=7426.949 temperature=499.420 | | Etotal =-10527.270 grad(E)=35.950 E(BOND)=2817.054 E(ANGL)=2250.399 | | E(DIHE)=1455.411 E(IMPR)=207.573 E(VDW )=520.750 E(ELEC)=-17818.988 | | E(HARM)=0.000 E(CDIH)=15.667 E(NCS )=0.000 E(NOE )=24.864 | | E(COUP)=0.000 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)=386.390 E(kin)=67.810 temperature=4.560 | | Etotal =362.642 grad(E)=0.564 E(BOND)=66.661 E(ANGL)=68.038 | | E(DIHE)=17.694 E(IMPR)=13.968 E(VDW )=203.187 E(ELEC)=482.081 | | E(HARM)=0.000 E(CDIH)=4.824 E(NCS )=0.000 E(NOE )=5.387 | | E(COUP)=0.000 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 658202 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658510 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658500 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1900 at 7.60000 ps -------------------------------- | E(kin)+E(total)=-2908.607 E(kin)=7396.055 temperature=497.343 | | Etotal =-10304.662 grad(E)=36.442 E(BOND)=2715.466 E(ANGL)=2262.444 | | E(DIHE)=1445.427 E(IMPR)=233.950 E(VDW )=410.735 E(ELEC)=-17411.343 | | E(HARM)=0.000 E(CDIH)=18.510 E(NCS )=0.000 E(NOE )=20.150 | | E(COUP)=0.000 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)=-2917.007 E(kin)=7429.052 temperature=499.562 | | Etotal =-10346.060 grad(E)=35.813 E(BOND)=2777.581 E(ANGL)=2252.285 | | E(DIHE)=1442.583 E(IMPR)=216.123 E(VDW )=454.680 E(ELEC)=-17527.679 | | E(HARM)=0.000 E(CDIH)=14.778 E(NCS )=0.000 E(NOE )=23.589 | | 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)=19.154 E(kin)=49.123 temperature=3.303 | | Etotal =50.181 grad(E)=0.406 E(BOND)=56.150 E(ANGL)=46.880 | | E(DIHE)=5.258 E(IMPR)=8.579 E(VDW )=18.538 E(ELEC)=48.262 | | E(HARM)=0.000 E(CDIH)=4.613 E(NCS )=0.000 E(NOE )=4.245 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1900 steps ----------------------------- | E(kin)+E(total)=-3095.497 E(kin)=7427.005 temperature=499.424 | | Etotal =-10522.501 grad(E)=35.947 E(BOND)=2816.015 E(ANGL)=2250.449 | | E(DIHE)=1455.073 E(IMPR)=207.798 E(VDW )=519.012 E(ELEC)=-17811.322 | | E(HARM)=0.000 E(CDIH)=15.644 E(NCS )=0.000 E(NOE )=24.830 | | E(COUP)=0.000 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)=382.412 E(kin)=67.385 temperature=4.531 | | Etotal =359.105 grad(E)=0.561 E(BOND)=66.706 E(ANGL)=67.567 | | E(DIHE)=17.600 E(IMPR)=13.921 E(VDW )=200.797 E(ELEC)=478.039 | | E(HARM)=0.000 E(CDIH)=4.821 E(NCS )=0.000 E(NOE )=5.364 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 658558 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658861 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658906 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659174 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 1950 at 7.80000 ps -------------------------------- | E(kin)+E(total)=-2960.972 E(kin)=7333.290 temperature=493.122 | | Etotal =-10294.262 grad(E)=36.194 E(BOND)=2717.867 E(ANGL)=2359.614 | | E(DIHE)=1445.943 E(IMPR)=212.943 E(VDW )=493.284 E(ELEC)=-17565.331 | | E(HARM)=0.000 E(CDIH)=14.204 E(NCS )=0.000 E(NOE )=27.214 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2958.604 E(kin)=7440.436 temperature=500.327 | | Etotal =-10399.039 grad(E)=35.736 E(BOND)=2771.312 E(ANGL)=2258.322 | | E(DIHE)=1436.767 E(IMPR)=219.049 E(VDW )=440.250 E(ELEC)=-17564.445 | | E(HARM)=0.000 E(CDIH)=14.450 E(NCS )=0.000 E(NOE )=25.254 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.011 E(kin)=52.876 temperature=3.556 | | Etotal =59.245 grad(E)=0.389 E(BOND)=55.272 E(ANGL)=46.890 | | E(DIHE)=4.672 E(IMPR)=9.057 E(VDW )=22.585 E(ELEC)=54.243 | | E(HARM)=0.000 E(CDIH)=4.641 E(NCS )=0.000 E(NOE )=3.098 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 1950 steps ----------------------------- | E(kin)+E(total)=-3091.987 E(kin)=7427.349 temperature=499.447 | | Etotal =-10519.336 grad(E)=35.941 E(BOND)=2814.869 E(ANGL)=2250.651 | | E(DIHE)=1454.604 E(IMPR)=208.087 E(VDW )=516.992 E(ELEC)=-17804.992 | | E(HARM)=0.000 E(CDIH)=15.613 E(NCS )=0.000 E(NOE )=24.841 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 1950 steps ----------------------- | E(kin)+E(total)=378.132 E(kin)=67.086 temperature=4.511 | | Etotal =355.134 grad(E)=0.558 E(BOND)=66.812 E(ANGL)=67.128 | | E(DIHE)=17.628 E(IMPR)=13.931 E(VDW )=198.630 E(ELEC)=473.561 | | E(HARM)=0.000 E(CDIH)=4.820 E(NCS )=0.000 E(NOE )=5.319 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659436 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659570 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659674 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659789 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 2000 at 8.00000 ps -------------------------------- | E(kin)+E(total)=-2917.603 E(kin)=7402.897 temperature=497.803 | | Etotal =-10320.500 grad(E)=36.126 E(BOND)=2779.057 E(ANGL)=2267.279 | | E(DIHE)=1440.803 E(IMPR)=216.737 E(VDW )=515.592 E(ELEC)=-17580.821 | | E(HARM)=0.000 E(CDIH)=13.078 E(NCS )=0.000 E(NOE )=27.774 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2937.015 E(kin)=7431.781 temperature=499.745 | | Etotal =-10368.795 grad(E)=35.810 E(BOND)=2789.543 E(ANGL)=2266.523 | | E(DIHE)=1449.082 E(IMPR)=215.305 E(VDW )=478.460 E(ELEC)=-17606.497 | | E(HARM)=0.000 E(CDIH)=13.768 E(NCS )=0.000 E(NOE )=25.020 | | E(COUP)=0.000 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)=14.311 E(kin)=49.884 temperature=3.354 | | Etotal =50.048 grad(E)=0.276 E(BOND)=52.713 E(ANGL)=35.041 | | E(DIHE)=7.083 E(IMPR)=6.611 E(VDW )=34.566 E(ELEC)=43.559 | | E(HARM)=0.000 E(CDIH)=2.716 E(NCS )=0.000 E(NOE )=3.256 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 2000 steps ----------------------------- | E(kin)+E(total)=-3088.112 E(kin)=7427.460 temperature=499.455 | | Etotal =-10515.572 grad(E)=35.938 E(BOND)=2814.235 E(ANGL)=2251.047 | | E(DIHE)=1454.466 E(IMPR)=208.267 E(VDW )=516.029 E(ELEC)=-17800.029 | | E(HARM)=0.000 E(CDIH)=15.567 E(NCS )=0.000 E(NOE )=24.845 | | E(COUP)=0.000 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)=374.166 E(kin)=66.714 temperature=4.486 | | Etotal =351.543 grad(E)=0.553 E(BOND)=66.614 E(ANGL)=66.561 | | E(DIHE)=17.464 E(IMPR)=13.842 E(VDW )=196.299 E(ELEC)=468.681 | | E(HARM)=0.000 E(CDIH)=4.787 E(NCS )=0.000 E(NOE )=5.277 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 CONS> interaction ( resname ANI) ( resname ANI) weights * 1 end SELRPN: 0 atoms have been selected out of 4989 SELRPN: 0 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : -0.05900 0.00151 -0.01333 ang. mom. [amu A/ps] : -1806.59216 -87520.50437-323996.15738 kin. ener. [Kcal/mol] : 1.09119 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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 12709 exclusions, 4287 interactions(1-4) and 8422 GB exclusions NBONDS: found 659715 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)=-315.143 E(kin)=7591.479 temperature=510.484 | | Etotal =-7906.622 grad(E)=46.463 E(BOND)=4087.237 E(ANGL)=2325.748 | | E(DIHE)=2401.338 E(IMPR)=303.432 E(VDW )=515.592 E(ELEC)=-17580.821 | | E(HARM)=0.000 E(CDIH)=13.078 E(NCS )=0.000 E(NOE )=27.774 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659860 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659813 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660008 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660041 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-1779.043 E(kin)=7442.572 temperature=500.471 | | Etotal =-9221.615 grad(E)=40.121 E(BOND)=2896.542 E(ANGL)=2229.405 | | E(DIHE)=2293.563 E(IMPR)=296.849 E(VDW )=497.703 E(ELEC)=-17498.284 | | E(HARM)=0.000 E(CDIH)=30.894 E(NCS )=0.000 E(NOE )=31.712 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-1514.707 E(kin)=7602.074 temperature=511.196 | | Etotal =-9116.782 grad(E)=40.462 E(BOND)=3008.687 E(ANGL)=2220.115 | | E(DIHE)=2326.089 E(IMPR)=284.682 E(VDW )=473.944 E(ELEC)=-17476.504 | | E(HARM)=0.000 E(CDIH)=16.851 E(NCS )=0.000 E(NOE )=29.355 | | 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 50 steps ----------------------- | E(kin)+E(total)=337.508 E(kin)=280.299 temperature=18.849 | | Etotal =194.178 grad(E)=1.330 E(BOND)=165.857 E(ANGL)=61.353 | | E(DIHE)=26.780 E(IMPR)=7.044 E(VDW )=34.359 E(ELEC)=65.473 | | E(HARM)=0.000 E(CDIH)=5.246 E(NCS )=0.000 E(NOE )=6.118 | | E(COUP)=0.000 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 659792 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659640 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658978 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-1814.209 E(kin)=7420.888 temperature=499.013 | | Etotal =-9235.096 grad(E)=40.305 E(BOND)=2926.075 E(ANGL)=2260.318 | | E(DIHE)=2284.489 E(IMPR)=266.262 E(VDW )=483.309 E(ELEC)=-17497.101 | | E(HARM)=0.000 E(CDIH)=15.415 E(NCS )=0.000 E(NOE )=26.136 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-1831.000 E(kin)=7441.474 temperature=500.397 | | Etotal =-9272.475 grad(E)=39.911 E(BOND)=2921.751 E(ANGL)=2189.670 | | E(DIHE)=2288.447 E(IMPR)=266.944 E(VDW )=471.153 E(ELEC)=-17455.155 | | E(HARM)=0.000 E(CDIH)=19.130 E(NCS )=0.000 E(NOE )=25.585 | | E(COUP)=0.000 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)=31.024 E(kin)=70.888 temperature=4.767 | | Etotal =71.162 grad(E)=0.363 E(BOND)=67.838 E(ANGL)=39.237 | | E(DIHE)=5.135 E(IMPR)=10.000 E(VDW )=14.872 E(ELEC)=53.405 | | E(HARM)=0.000 E(CDIH)=5.231 E(NCS )=0.000 E(NOE )=3.999 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-1672.854 E(kin)=7521.774 temperature=505.797 | | Etotal =-9194.628 grad(E)=40.187 E(BOND)=2965.219 E(ANGL)=2204.893 | | E(DIHE)=2307.268 E(IMPR)=275.813 E(VDW )=472.549 E(ELEC)=-17465.830 | | E(HARM)=0.000 E(CDIH)=17.990 E(NCS )=0.000 E(NOE )=27.470 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=287.137 E(kin)=219.646 temperature=14.770 | | Etotal =165.665 grad(E)=1.013 E(BOND)=133.958 E(ANGL)=53.699 | | E(DIHE)=26.944 E(IMPR)=12.388 E(VDW )=26.511 E(ELEC)=60.691 | | E(HARM)=0.000 E(CDIH)=5.361 E(NCS )=0.000 E(NOE )=5.501 | | E(COUP)=0.000 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 658650 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658164 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-1883.629 E(kin)=7566.720 temperature=508.819 | | Etotal =-9450.349 grad(E)=39.224 E(BOND)=2809.946 E(ANGL)=2119.858 | | E(DIHE)=2291.498 E(IMPR)=254.694 E(VDW )=511.169 E(ELEC)=-17474.465 | | E(HARM)=0.000 E(CDIH)=10.390 E(NCS )=0.000 E(NOE )=26.562 | | 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)=-1868.053 E(kin)=7446.059 temperature=500.705 | | Etotal =-9314.112 grad(E)=39.658 E(BOND)=2897.324 E(ANGL)=2192.634 | | E(DIHE)=2276.453 E(IMPR)=258.197 E(VDW )=499.521 E(ELEC)=-17481.359 | | E(HARM)=0.000 E(CDIH)=17.305 E(NCS )=0.000 E(NOE )=25.815 | | E(COUP)=0.000 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)=23.173 E(kin)=77.061 temperature=5.182 | | Etotal =79.156 grad(E)=0.503 E(BOND)=68.641 E(ANGL)=44.511 | | E(DIHE)=7.536 E(IMPR)=7.008 E(VDW )=26.482 E(ELEC)=56.975 | | E(HARM)=0.000 E(CDIH)=4.794 E(NCS )=0.000 E(NOE )=3.491 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-1737.920 E(kin)=7496.536 temperature=504.099 | | Etotal =-9234.456 grad(E)=40.010 E(BOND)=2942.587 E(ANGL)=2200.806 | | E(DIHE)=2296.996 E(IMPR)=269.941 E(VDW )=481.539 E(ELEC)=-17471.006 | | E(HARM)=0.000 E(CDIH)=17.762 E(NCS )=0.000 E(NOE )=26.918 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=252.213 E(kin)=188.192 temperature=12.655 | | Etotal =153.485 grad(E)=0.912 E(BOND)=120.657 E(ANGL)=51.149 | | E(DIHE)=26.720 E(IMPR)=13.698 E(VDW )=29.393 E(ELEC)=59.927 | | E(HARM)=0.000 E(CDIH)=5.189 E(NCS )=0.000 E(NOE )=4.985 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 657284 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656663 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656030 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655934 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655399 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-1897.262 E(kin)=7500.365 temperature=504.357 | | Etotal =-9397.627 grad(E)=39.243 E(BOND)=2890.892 E(ANGL)=2033.667 | | E(DIHE)=2313.956 E(IMPR)=250.661 E(VDW )=466.048 E(ELEC)=-17391.460 | | E(HARM)=0.000 E(CDIH)=17.705 E(NCS )=0.000 E(NOE )=20.903 | | 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)=-1921.521 E(kin)=7436.410 temperature=500.056 | | Etotal =-9357.931 grad(E)=39.490 E(BOND)=2874.558 E(ANGL)=2141.474 | | E(DIHE)=2291.304 E(IMPR)=251.480 E(VDW )=509.794 E(ELEC)=-17467.124 | | E(HARM)=0.000 E(CDIH)=14.205 E(NCS )=0.000 E(NOE )=26.379 | | E(COUP)=0.000 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)=26.548 E(kin)=58.787 temperature=3.953 | | Etotal =59.025 grad(E)=0.195 E(BOND)=62.660 E(ANGL)=34.374 | | E(DIHE)=7.751 E(IMPR)=5.966 E(VDW )=20.950 E(ELEC)=47.743 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=4.729 | | E(COUP)=0.000 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)=-1783.820 E(kin)=7481.504 temperature=503.089 | | Etotal =-9265.325 grad(E)=39.880 E(BOND)=2925.580 E(ANGL)=2185.973 | | E(DIHE)=2295.573 E(IMPR)=265.326 E(VDW )=488.603 E(ELEC)=-17470.036 | | E(HARM)=0.000 E(CDIH)=16.873 E(NCS )=0.000 E(NOE )=26.783 | | E(COUP)=0.000 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)=232.820 E(kin)=167.643 temperature=11.273 | | Etotal =146.280 grad(E)=0.827 E(BOND)=112.995 E(ANGL)=54.015 | | E(DIHE)=23.591 E(IMPR)=14.613 E(VDW )=30.123 E(ELEC)=57.150 | | E(HARM)=0.000 E(CDIH)=4.997 E(NCS )=0.000 E(NOE )=4.928 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : 0.03732 -0.01019 0.03716 ang. mom. [amu A/ps] : 339833.50278 3889.91306 181231.02038 kin. ener. [Kcal/mol] : 0.85781 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-2249.924 E(kin)=7057.949 temperature=474.607 | | Etotal =-9307.873 grad(E)=38.523 E(BOND)=2826.127 E(ANGL)=2087.922 | | E(DIHE)=2313.956 E(IMPR)=350.926 E(VDW )=466.048 E(ELEC)=-17391.460 | | E(HARM)=0.000 E(CDIH)=17.705 E(NCS )=0.000 E(NOE )=20.903 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655060 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654716 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-2613.490 E(kin)=6992.615 temperature=470.214 | | Etotal =-9606.106 grad(E)=36.427 E(BOND)=2533.618 E(ANGL)=2007.717 | | E(DIHE)=2288.844 E(IMPR)=291.489 E(VDW )=517.878 E(ELEC)=-17301.832 | | E(HARM)=0.000 E(CDIH)=21.464 E(NCS )=0.000 E(NOE )=34.716 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2602.071 E(kin)=7102.956 temperature=477.633 | | Etotal =-9705.027 grad(E)=36.214 E(BOND)=2505.267 E(ANGL)=2009.295 | | E(DIHE)=2289.727 E(IMPR)=299.552 E(VDW )=500.100 E(ELEC)=-17358.117 | | E(HARM)=0.000 E(CDIH)=15.192 E(NCS )=0.000 E(NOE )=33.957 | | E(COUP)=0.000 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)=102.859 E(kin)=114.614 temperature=7.707 | | Etotal =97.156 grad(E)=0.679 E(BOND)=58.387 E(ANGL)=30.619 | | E(DIHE)=8.701 E(IMPR)=15.627 E(VDW )=29.387 E(ELEC)=27.036 | | E(HARM)=0.000 E(CDIH)=5.192 E(NCS )=0.000 E(NOE )=8.537 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 654525 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654181 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653763 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653145 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-2540.348 E(kin)=7108.137 temperature=477.982 | | Etotal =-9648.485 grad(E)=36.132 E(BOND)=2467.369 E(ANGL)=2093.381 | | E(DIHE)=2267.652 E(IMPR)=290.844 E(VDW )=341.637 E(ELEC)=-17152.456 | | E(HARM)=0.000 E(CDIH)=17.838 E(NCS )=0.000 E(NOE )=25.250 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-2563.818 E(kin)=7057.509 temperature=474.577 | | Etotal =-9621.327 grad(E)=36.226 E(BOND)=2499.882 E(ANGL)=2044.407 | | E(DIHE)=2271.197 E(IMPR)=290.885 E(VDW )=423.339 E(ELEC)=-17199.311 | | E(HARM)=0.000 E(CDIH)=18.053 E(NCS )=0.000 E(NOE )=30.220 | | E(COUP)=0.000 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)=19.411 E(kin)=39.135 temperature=2.632 | | Etotal =41.581 grad(E)=0.285 E(BOND)=30.779 E(ANGL)=56.591 | | E(DIHE)=10.846 E(IMPR)=3.616 E(VDW )=49.675 E(ELEC)=80.212 | | E(HARM)=0.000 E(CDIH)=4.638 E(NCS )=0.000 E(NOE )=5.929 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-2582.944 E(kin)=7080.232 temperature=476.105 | | Etotal =-9663.177 grad(E)=36.220 E(BOND)=2502.574 E(ANGL)=2026.851 | | E(DIHE)=2280.462 E(IMPR)=295.219 E(VDW )=461.720 E(ELEC)=-17278.714 | | E(HARM)=0.000 E(CDIH)=16.622 E(NCS )=0.000 E(NOE )=32.089 | | E(COUP)=0.000 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)=76.447 E(kin)=88.602 temperature=5.958 | | Etotal =85.648 grad(E)=0.521 E(BOND)=46.749 E(ANGL)=48.767 | | E(DIHE)=13.509 E(IMPR)=12.142 E(VDW )=56.024 E(ELEC)=99.435 | | E(HARM)=0.000 E(CDIH)=5.126 E(NCS )=0.000 E(NOE )=7.584 | | 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 652740 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652475 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652064 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651585 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-2534.683 E(kin)=7048.607 temperature=473.979 | | Etotal =-9583.291 grad(E)=36.162 E(BOND)=2481.916 E(ANGL)=2070.648 | | E(DIHE)=2276.895 E(IMPR)=294.721 E(VDW )=410.429 E(ELEC)=-17170.017 | | E(HARM)=0.000 E(CDIH)=26.031 E(NCS )=0.000 E(NOE )=26.087 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-2561.393 E(kin)=7061.889 temperature=474.872 | | Etotal =-9623.282 grad(E)=36.199 E(BOND)=2491.436 E(ANGL)=2051.650 | | E(DIHE)=2289.375 E(IMPR)=295.156 E(VDW )=396.950 E(ELEC)=-17194.783 | | E(HARM)=0.000 E(CDIH)=20.220 E(NCS )=0.000 E(NOE )=26.713 | | E(COUP)=0.000 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)=16.555 E(kin)=44.627 temperature=3.001 | | Etotal =45.256 grad(E)=0.219 E(BOND)=29.774 E(ANGL)=35.981 | | E(DIHE)=12.576 E(IMPR)=7.813 E(VDW )=29.436 E(ELEC)=41.957 | | E(HARM)=0.000 E(CDIH)=4.078 E(NCS )=0.000 E(NOE )=2.028 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-2575.761 E(kin)=7074.118 temperature=475.694 | | Etotal =-9649.879 grad(E)=36.213 E(BOND)=2498.862 E(ANGL)=2035.117 | | E(DIHE)=2283.433 E(IMPR)=295.198 E(VDW )=440.130 E(ELEC)=-17250.737 | | E(HARM)=0.000 E(CDIH)=17.822 E(NCS )=0.000 E(NOE )=30.297 | | E(COUP)=0.000 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)=63.959 E(kin)=77.280 temperature=5.197 | | Etotal =76.986 grad(E)=0.444 E(BOND)=42.190 E(ANGL)=46.408 | | E(DIHE)=13.858 E(IMPR)=10.892 E(VDW )=57.563 E(ELEC)=93.508 | | E(HARM)=0.000 E(CDIH)=5.093 E(NCS )=0.000 E(NOE )=6.792 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651321 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650933 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650405 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649768 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-2469.701 E(kin)=7204.225 temperature=484.443 | | Etotal =-9673.926 grad(E)=35.749 E(BOND)=2440.910 E(ANGL)=2020.233 | | E(DIHE)=2303.988 E(IMPR)=287.898 E(VDW )=341.282 E(ELEC)=-17110.163 | | E(HARM)=0.000 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=33.361 | | E(COUP)=0.000 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)=-2482.930 E(kin)=7059.714 temperature=474.726 | | Etotal =-9542.643 grad(E)=36.241 E(BOND)=2498.347 E(ANGL)=2064.725 | | E(DIHE)=2297.303 E(IMPR)=291.870 E(VDW )=359.128 E(ELEC)=-17100.333 | | E(HARM)=0.000 E(CDIH)=17.009 E(NCS )=0.000 E(NOE )=29.307 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=31.462 E(kin)=68.047 temperature=4.576 | | Etotal =71.200 grad(E)=0.463 E(BOND)=36.941 E(ANGL)=41.132 | | E(DIHE)=11.449 E(IMPR)=6.975 E(VDW )=31.562 E(ELEC)=42.398 | | E(HARM)=0.000 E(CDIH)=4.065 E(NCS )=0.000 E(NOE )=3.561 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-2552.553 E(kin)=7070.517 temperature=475.452 | | Etotal =-9623.070 grad(E)=36.220 E(BOND)=2498.733 E(ANGL)=2042.519 | | E(DIHE)=2286.901 E(IMPR)=294.366 E(VDW )=419.879 E(ELEC)=-17213.136 | | E(HARM)=0.000 E(CDIH)=17.618 E(NCS )=0.000 E(NOE )=30.049 | | 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 200 steps ----------------------- | E(kin)+E(total)=70.223 E(kin)=75.337 temperature=5.066 | | Etotal =88.705 grad(E)=0.449 E(BOND)=40.942 E(ANGL)=46.932 | | E(DIHE)=14.590 E(IMPR)=10.159 E(VDW )=62.964 E(ELEC)=106.060 | | E(HARM)=0.000 E(CDIH)=4.869 E(NCS )=0.000 E(NOE )=6.161 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : 0.01381 0.11190 0.05925 ang. mom. [amu A/ps] : -45725.17861 -55520.66109-224122.44451 kin. ener. [Kcal/mol] : 4.83603 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-2791.430 E(kin)=6754.810 temperature=454.223 | | Etotal =-9546.239 grad(E)=35.299 E(BOND)=2395.451 E(ANGL)=2078.220 | | E(DIHE)=2303.988 E(IMPR)=403.058 E(VDW )=341.282 E(ELEC)=-17110.163 | | E(HARM)=0.000 E(CDIH)=8.564 E(NCS )=0.000 E(NOE )=33.361 | | E(COUP)=0.000 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 649254 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649296 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648870 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648599 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3238.205 E(kin)=6687.723 temperature=449.711 | | Etotal =-9925.928 grad(E)=34.469 E(BOND)=2287.876 E(ANGL)=1933.365 | | E(DIHE)=2284.837 E(IMPR)=338.881 E(VDW )=418.202 E(ELEC)=-17247.453 | | E(HARM)=0.000 E(CDIH)=27.806 E(NCS )=0.000 E(NOE )=30.559 | | E(COUP)=0.000 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)=-3094.142 E(kin)=6744.623 temperature=453.538 | | Etotal =-9838.765 grad(E)=34.556 E(BOND)=2317.021 E(ANGL)=1948.759 | | E(DIHE)=2294.296 E(IMPR)=346.585 E(VDW )=413.789 E(ELEC)=-17208.194 | | E(HARM)=0.000 E(CDIH)=17.344 E(NCS )=0.000 E(NOE )=31.635 | | E(COUP)=0.000 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)=120.197 E(kin)=50.524 temperature=3.397 | | Etotal =90.160 grad(E)=0.234 E(BOND)=39.731 E(ANGL)=38.150 | | E(DIHE)=11.400 E(IMPR)=21.314 E(VDW )=51.780 E(ELEC)=81.511 | | E(HARM)=0.000 E(CDIH)=4.397 E(NCS )=0.000 E(NOE )=4.174 | | E(COUP)=0.000 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 648232 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648104 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647786 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647535 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-3263.786 E(kin)=6641.106 temperature=446.577 | | Etotal =-9904.892 grad(E)=34.612 E(BOND)=2316.487 E(ANGL)=1936.967 | | E(DIHE)=2262.507 E(IMPR)=338.057 E(VDW )=437.603 E(ELEC)=-17241.361 | | E(HARM)=0.000 E(CDIH)=15.799 E(NCS )=0.000 E(NOE )=29.050 | | 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)=-3281.319 E(kin)=6694.616 temperature=450.175 | | Etotal =-9975.935 grad(E)=34.243 E(BOND)=2291.521 E(ANGL)=1904.569 | | E(DIHE)=2290.862 E(IMPR)=334.342 E(VDW )=447.605 E(ELEC)=-17287.676 | | E(HARM)=0.000 E(CDIH)=15.917 E(NCS )=0.000 E(NOE )=26.926 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=24.012 E(kin)=42.317 temperature=2.846 | | Etotal =42.694 grad(E)=0.151 E(BOND)=33.441 E(ANGL)=22.916 | | E(DIHE)=11.614 E(IMPR)=10.894 E(VDW )=19.354 E(ELEC)=37.611 | | E(HARM)=0.000 E(CDIH)=2.901 E(NCS )=0.000 E(NOE )=1.896 | | E(COUP)=0.000 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)=-3187.731 E(kin)=6719.619 temperature=451.856 | | Etotal =-9907.350 grad(E)=34.399 E(BOND)=2304.271 E(ANGL)=1926.664 | | E(DIHE)=2292.579 E(IMPR)=340.463 E(VDW )=430.697 E(ELEC)=-17247.935 | | E(HARM)=0.000 E(CDIH)=16.630 E(NCS )=0.000 E(NOE )=29.280 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=127.557 E(kin)=52.885 temperature=3.556 | | Etotal =98.385 grad(E)=0.251 E(BOND)=38.871 E(ANGL)=38.451 | | E(DIHE)=11.635 E(IMPR)=17.999 E(VDW )=42.588 E(ELEC)=74.891 | | E(HARM)=0.000 E(CDIH)=3.793 E(NCS )=0.000 E(NOE )=4.006 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 647252 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647100 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646852 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646423 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-3347.936 E(kin)=6789.145 temperature=456.531 | | Etotal =-10137.080 grad(E)=33.781 E(BOND)=2174.328 E(ANGL)=1899.837 | | E(DIHE)=2292.330 E(IMPR)=311.809 E(VDW )=420.525 E(ELEC)=-17264.683 | | E(HARM)=0.000 E(CDIH)=5.803 E(NCS )=0.000 E(NOE )=22.970 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3287.476 E(kin)=6704.821 temperature=450.861 | | Etotal =-9992.297 grad(E)=34.168 E(BOND)=2277.617 E(ANGL)=1904.972 | | E(DIHE)=2281.623 E(IMPR)=343.527 E(VDW )=403.153 E(ELEC)=-17248.849 | | E(HARM)=0.000 E(CDIH)=16.326 E(NCS )=0.000 E(NOE )=29.335 | | E(COUP)=0.000 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)=28.524 E(kin)=47.459 temperature=3.191 | | Etotal =56.776 grad(E)=0.200 E(BOND)=51.017 E(ANGL)=31.196 | | E(DIHE)=12.584 E(IMPR)=18.709 E(VDW )=22.845 E(ELEC)=38.378 | | E(HARM)=0.000 E(CDIH)=4.349 E(NCS )=0.000 E(NOE )=3.965 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-3220.979 E(kin)=6714.687 temperature=451.525 | | Etotal =-9935.666 grad(E)=34.322 E(BOND)=2295.386 E(ANGL)=1919.433 | | E(DIHE)=2288.927 E(IMPR)=341.484 E(VDW )=421.515 E(ELEC)=-17248.240 | | E(HARM)=0.000 E(CDIH)=16.529 E(NCS )=0.000 E(NOE )=29.298 | | 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 150 steps ----------------------- | E(kin)+E(total)=115.453 E(kin)=51.614 temperature=3.471 | | Etotal =95.557 grad(E)=0.260 E(BOND)=45.086 E(ANGL)=37.611 | | E(DIHE)=13.027 E(IMPR)=18.296 E(VDW )=39.392 E(ELEC)=65.040 | | E(HARM)=0.000 E(CDIH)=3.990 E(NCS )=0.000 E(NOE )=3.993 | | E(COUP)=0.000 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 646063 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645895 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645827 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645727 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-3291.667 E(kin)=6675.896 temperature=448.916 | | Etotal =-9967.563 grad(E)=34.386 E(BOND)=2251.495 E(ANGL)=1905.589 | | E(DIHE)=2307.616 E(IMPR)=313.989 E(VDW )=380.906 E(ELEC)=-17177.836 | | E(HARM)=0.000 E(CDIH)=18.781 E(NCS )=0.000 E(NOE )=31.899 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3348.644 E(kin)=6683.397 temperature=449.420 | | Etotal =-10032.040 grad(E)=34.167 E(BOND)=2284.731 E(ANGL)=1882.836 | | E(DIHE)=2305.655 E(IMPR)=326.227 E(VDW )=430.109 E(ELEC)=-17305.959 | | E(HARM)=0.000 E(CDIH)=13.966 E(NCS )=0.000 E(NOE )=30.395 | | E(COUP)=0.000 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)=33.424 E(kin)=39.911 temperature=2.684 | | Etotal =52.508 grad(E)=0.168 E(BOND)=46.806 E(ANGL)=32.190 | | E(DIHE)=15.008 E(IMPR)=9.200 E(VDW )=34.354 E(ELEC)=64.563 | | E(HARM)=0.000 E(CDIH)=4.928 E(NCS )=0.000 E(NOE )=4.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-3252.895 E(kin)=6706.864 temperature=450.999 | | Etotal =-9959.759 grad(E)=34.283 E(BOND)=2292.723 E(ANGL)=1910.284 | | E(DIHE)=2293.109 E(IMPR)=337.670 E(VDW )=423.664 E(ELEC)=-17262.669 | | E(HARM)=0.000 E(CDIH)=15.888 E(NCS )=0.000 E(NOE )=29.572 | | E(COUP)=0.000 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)=115.465 E(kin)=50.792 temperature=3.415 | | Etotal =96.328 grad(E)=0.249 E(BOND)=45.756 E(ANGL)=39.638 | | E(DIHE)=15.364 E(IMPR)=17.773 E(VDW )=38.376 E(ELEC)=69.566 | | E(HARM)=0.000 E(CDIH)=4.386 E(NCS )=0.000 E(NOE )=4.234 | | E(COUP)=0.000 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] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : -0.03415 -0.02113 0.01343 ang. mom. [amu A/ps] : 36117.55497 163437.35863-121710.68141 kin. ener. [Kcal/mol] : 0.53448 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-3566.260 E(kin)=6263.654 temperature=421.195 | | Etotal =-9829.914 grad(E)=34.062 E(BOND)=2211.257 E(ANGL)=1957.880 | | E(DIHE)=2307.616 E(IMPR)=439.584 E(VDW )=380.906 E(ELEC)=-17177.836 | | E(HARM)=0.000 E(CDIH)=18.781 E(NCS )=0.000 E(NOE )=31.899 | | 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 645395 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645285 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645283 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644927 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-3908.756 E(kin)=6346.271 temperature=426.751 | | Etotal =-10255.027 grad(E)=33.063 E(BOND)=2160.477 E(ANGL)=1844.654 | | E(DIHE)=2283.225 E(IMPR)=325.187 E(VDW )=518.687 E(ELEC)=-17422.997 | | E(HARM)=0.000 E(CDIH)=8.174 E(NCS )=0.000 E(NOE )=27.565 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-3796.937 E(kin)=6363.871 temperature=427.934 | | Etotal =-10160.808 grad(E)=32.982 E(BOND)=2197.846 E(ANGL)=1838.392 | | E(DIHE)=2296.518 E(IMPR)=358.629 E(VDW )=429.176 E(ELEC)=-17328.835 | | E(HARM)=0.000 E(CDIH)=12.878 E(NCS )=0.000 E(NOE )=34.588 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=105.428 E(kin)=65.936 temperature=4.434 | | Etotal =101.887 grad(E)=0.497 E(BOND)=48.149 E(ANGL)=43.472 | | E(DIHE)=15.413 E(IMPR)=21.926 E(VDW )=49.191 E(ELEC)=76.044 | | E(HARM)=0.000 E(CDIH)=4.338 E(NCS )=0.000 E(NOE )=4.942 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 644695 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644851 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644721 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4003.871 E(kin)=6343.175 temperature=426.542 | | Etotal =-10347.046 grad(E)=32.808 E(BOND)=2144.301 E(ANGL)=1797.063 | | E(DIHE)=2270.032 E(IMPR)=347.654 E(VDW )=441.892 E(ELEC)=-17389.704 | | E(HARM)=0.000 E(CDIH)=14.851 E(NCS )=0.000 E(NOE )=26.865 | | E(COUP)=0.000 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)=-3940.188 E(kin)=6331.353 temperature=425.748 | | Etotal =-10271.541 grad(E)=32.771 E(BOND)=2176.628 E(ANGL)=1806.061 | | E(DIHE)=2279.290 E(IMPR)=346.528 E(VDW )=487.267 E(ELEC)=-17410.914 | | E(HARM)=0.000 E(CDIH)=13.426 E(NCS )=0.000 E(NOE )=30.173 | | E(COUP)=0.000 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)=20.431 E(kin)=51.023 temperature=3.431 | | Etotal =59.791 grad(E)=0.418 E(BOND)=41.004 E(ANGL)=40.428 | | E(DIHE)=6.952 E(IMPR)=13.635 E(VDW )=33.047 E(ELEC)=47.352 | | E(HARM)=0.000 E(CDIH)=2.840 E(NCS )=0.000 E(NOE )=2.390 | | E(COUP)=0.000 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)=-3868.563 E(kin)=6347.612 temperature=426.841 | | Etotal =-10216.175 grad(E)=32.876 E(BOND)=2187.237 E(ANGL)=1822.226 | | E(DIHE)=2287.904 E(IMPR)=352.579 E(VDW )=458.222 E(ELEC)=-17369.874 | | E(HARM)=0.000 E(CDIH)=13.152 E(NCS )=0.000 E(NOE )=32.380 | | 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 100 steps ----------------------- | E(kin)+E(total)=104.386 E(kin)=61.154 temperature=4.112 | | Etotal =100.217 grad(E)=0.471 E(BOND)=45.960 E(ANGL)=44.983 | | E(DIHE)=14.736 E(IMPR)=19.234 E(VDW )=50.986 E(ELEC)=75.477 | | E(HARM)=0.000 E(CDIH)=3.677 E(NCS )=0.000 E(NOE )=4.465 | | E(COUP)=0.000 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 644550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644538 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644492 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644709 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4048.606 E(kin)=6372.620 temperature=428.523 | | Etotal =-10421.226 grad(E)=32.391 E(BOND)=2135.129 E(ANGL)=1740.025 | | E(DIHE)=2284.634 E(IMPR)=315.096 E(VDW )=419.340 E(ELEC)=-17366.190 | | E(HARM)=0.000 E(CDIH)=21.361 E(NCS )=0.000 E(NOE )=29.379 | | E(COUP)=0.000 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)=-4058.735 E(kin)=6325.608 temperature=425.361 | | Etotal =-10384.344 grad(E)=32.596 E(BOND)=2155.748 E(ANGL)=1795.837 | | E(DIHE)=2281.043 E(IMPR)=335.501 E(VDW )=468.780 E(ELEC)=-17465.172 | | E(HARM)=0.000 E(CDIH)=14.181 E(NCS )=0.000 E(NOE )=29.738 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.620 E(kin)=44.209 temperature=2.973 | | Etotal =44.290 grad(E)=0.313 E(BOND)=44.755 E(ANGL)=35.894 | | E(DIHE)=7.025 E(IMPR)=9.618 E(VDW )=40.180 E(ELEC)=78.309 | | E(HARM)=0.000 E(CDIH)=3.842 E(NCS )=0.000 E(NOE )=3.385 | | E(COUP)=0.000 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)=-3931.953 E(kin)=6340.278 temperature=426.348 | | Etotal =-10272.231 grad(E)=32.783 E(BOND)=2176.741 E(ANGL)=1813.430 | | E(DIHE)=2285.617 E(IMPR)=346.886 E(VDW )=461.741 E(ELEC)=-17401.640 | | E(HARM)=0.000 E(CDIH)=13.495 E(NCS )=0.000 E(NOE )=31.500 | | 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 150 steps ----------------------- | E(kin)+E(total)=124.269 E(kin)=57.029 temperature=3.835 | | Etotal =116.765 grad(E)=0.445 E(BOND)=47.919 E(ANGL)=43.968 | | E(DIHE)=13.102 E(IMPR)=18.500 E(VDW )=47.916 E(ELEC)=88.657 | | E(HARM)=0.000 E(CDIH)=3.764 E(NCS )=0.000 E(NOE )=4.320 | | E(COUP)=0.000 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 644746 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 644932 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645096 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4051.759 E(kin)=6348.317 temperature=426.888 | | Etotal =-10400.076 grad(E)=32.657 E(BOND)=2178.454 E(ANGL)=1736.415 | | E(DIHE)=2280.599 E(IMPR)=342.231 E(VDW )=507.515 E(ELEC)=-17480.312 | | E(HARM)=0.000 E(CDIH)=18.966 E(NCS )=0.000 E(NOE )=16.057 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4027.892 E(kin)=6320.898 temperature=425.044 | | Etotal =-10348.790 grad(E)=32.671 E(BOND)=2149.592 E(ANGL)=1786.443 | | E(DIHE)=2284.881 E(IMPR)=333.578 E(VDW )=484.015 E(ELEC)=-17430.786 | | E(HARM)=0.000 E(CDIH)=15.220 E(NCS )=0.000 E(NOE )=28.268 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=26.164 E(kin)=36.310 temperature=2.442 | | Etotal =42.652 grad(E)=0.210 E(BOND)=32.547 E(ANGL)=24.555 | | E(DIHE)=9.776 E(IMPR)=15.046 E(VDW )=20.629 E(ELEC)=31.748 | | E(HARM)=0.000 E(CDIH)=3.204 E(NCS )=0.000 E(NOE )=6.743 | | E(COUP)=0.000 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)=-3955.938 E(kin)=6335.433 temperature=426.022 | | Etotal =-10291.371 grad(E)=32.755 E(BOND)=2169.954 E(ANGL)=1806.683 | | E(DIHE)=2285.433 E(IMPR)=343.559 E(VDW )=467.309 E(ELEC)=-17408.927 | | E(HARM)=0.000 E(CDIH)=13.926 E(NCS )=0.000 E(NOE )=30.692 | | 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 200 steps ----------------------- | E(kin)+E(total)=116.099 E(kin)=53.284 temperature=3.583 | | Etotal =108.533 grad(E)=0.403 E(BOND)=46.100 E(ANGL)=41.680 | | E(DIHE)=12.359 E(IMPR)=18.615 E(VDW )=43.834 E(ELEC)=79.412 | | E(HARM)=0.000 E(CDIH)=3.708 E(NCS )=0.000 E(NOE )=5.227 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : 0.03234 0.00710 -0.02582 ang. mom. [amu A/ps] : -77091.81523 1378.39869 -26866.72651 kin. ener. [Kcal/mol] : 0.52563 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-4350.580 E(kin)=5901.459 temperature=396.840 | | Etotal =-10252.039 grad(E)=32.405 E(BOND)=2139.450 E(ANGL)=1786.563 | | E(DIHE)=2280.599 E(IMPR)=479.124 E(VDW )=507.515 E(ELEC)=-17480.312 | | E(HARM)=0.000 E(CDIH)=18.966 E(NCS )=0.000 E(NOE )=16.057 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645450 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645623 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-4714.415 E(kin)=5950.932 temperature=400.166 | | Etotal =-10665.347 grad(E)=31.342 E(BOND)=2079.421 E(ANGL)=1653.463 | | E(DIHE)=2282.394 E(IMPR)=330.489 E(VDW )=520.711 E(ELEC)=-17571.786 | | E(HARM)=0.000 E(CDIH)=16.878 E(NCS )=0.000 E(NOE )=23.082 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-4566.751 E(kin)=5992.979 temperature=402.994 | | Etotal =-10559.729 grad(E)=31.817 E(BOND)=2073.812 E(ANGL)=1710.677 | | E(DIHE)=2274.418 E(IMPR)=354.001 E(VDW )=479.787 E(ELEC)=-17492.442 | | E(HARM)=0.000 E(CDIH)=13.748 E(NCS )=0.000 E(NOE )=26.270 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=118.682 E(kin)=48.336 temperature=3.250 | | Etotal =109.540 grad(E)=0.292 E(BOND)=37.078 E(ANGL)=43.832 | | E(DIHE)=9.326 E(IMPR)=32.070 E(VDW )=24.598 E(ELEC)=37.642 | | E(HARM)=0.000 E(CDIH)=3.796 E(NCS )=0.000 E(NOE )=6.452 | | 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 645454 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645653 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645397 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645291 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-4809.570 E(kin)=5940.899 temperature=399.492 | | Etotal =-10750.469 grad(E)=31.636 E(BOND)=2084.522 E(ANGL)=1637.950 | | E(DIHE)=2283.534 E(IMPR)=333.843 E(VDW )=454.812 E(ELEC)=-17583.817 | | E(HARM)=0.000 E(CDIH)=12.933 E(NCS )=0.000 E(NOE )=25.755 | | E(COUP)=0.000 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)=-4712.265 E(kin)=5961.297 temperature=400.863 | | Etotal =-10673.561 grad(E)=31.637 E(BOND)=2059.583 E(ANGL)=1691.435 | | E(DIHE)=2286.145 E(IMPR)=327.140 E(VDW )=533.106 E(ELEC)=-17616.288 | | E(HARM)=0.000 E(CDIH)=16.018 E(NCS )=0.000 E(NOE )=29.300 | | E(COUP)=0.000 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)=34.682 E(kin)=32.472 temperature=2.184 | | Etotal =57.052 grad(E)=0.183 E(BOND)=31.924 E(ANGL)=26.130 | | E(DIHE)=5.986 E(IMPR)=10.877 E(VDW )=46.736 E(ELEC)=39.627 | | E(HARM)=0.000 E(CDIH)=4.698 E(NCS )=0.000 E(NOE )=2.602 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-4639.508 E(kin)=5977.138 temperature=401.929 | | Etotal =-10616.645 grad(E)=31.727 E(BOND)=2066.698 E(ANGL)=1701.056 | | E(DIHE)=2280.282 E(IMPR)=340.570 E(VDW )=506.446 E(ELEC)=-17554.365 | | E(HARM)=0.000 E(CDIH)=14.883 E(NCS )=0.000 E(NOE )=27.785 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=113.744 E(kin)=44.117 temperature=2.967 | | Etotal =104.242 grad(E)=0.260 E(BOND)=35.321 E(ANGL)=37.344 | | E(DIHE)=9.787 E(IMPR)=27.455 E(VDW )=45.884 E(ELEC)=72.993 | | E(HARM)=0.000 E(CDIH)=4.419 E(NCS )=0.000 E(NOE )=5.147 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 645432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 645593 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646141 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 646515 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-4763.537 E(kin)=5950.337 temperature=400.126 | | Etotal =-10713.873 grad(E)=31.615 E(BOND)=2052.806 E(ANGL)=1652.137 | | E(DIHE)=2294.319 E(IMPR)=368.249 E(VDW )=531.743 E(ELEC)=-17665.503 | | E(HARM)=0.000 E(CDIH)=16.352 E(NCS )=0.000 E(NOE )=36.024 | | E(COUP)=0.000 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)=-4821.908 E(kin)=5942.546 temperature=399.602 | | Etotal =-10764.454 grad(E)=31.451 E(BOND)=2043.206 E(ANGL)=1667.118 | | E(DIHE)=2280.204 E(IMPR)=345.798 E(VDW )=440.527 E(ELEC)=-17583.165 | | E(HARM)=0.000 E(CDIH)=12.080 E(NCS )=0.000 E(NOE )=29.778 | | E(COUP)=0.000 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)=20.827 E(kin)=34.953 temperature=2.350 | | Etotal =43.262 grad(E)=0.200 E(BOND)=31.737 E(ANGL)=24.180 | | E(DIHE)=7.038 E(IMPR)=8.959 E(VDW )=39.215 E(ELEC)=38.302 | | E(HARM)=0.000 E(CDIH)=2.743 E(NCS )=0.000 E(NOE )=4.619 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-4700.308 E(kin)=5965.607 temperature=401.153 | | Etotal =-10665.915 grad(E)=31.635 E(BOND)=2058.867 E(ANGL)=1689.744 | | E(DIHE)=2280.256 E(IMPR)=342.313 E(VDW )=484.473 E(ELEC)=-17563.965 | | E(HARM)=0.000 E(CDIH)=13.949 E(NCS )=0.000 E(NOE )=28.449 | | E(COUP)=0.000 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)=127.134 E(kin)=44.393 temperature=2.985 | | Etotal =112.797 grad(E)=0.274 E(BOND)=35.918 E(ANGL)=37.156 | | E(DIHE)=8.965 E(IMPR)=23.137 E(VDW )=53.683 E(ELEC)=65.003 | | E(HARM)=0.000 E(CDIH)=4.156 E(NCS )=0.000 E(NOE )=5.065 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 646664 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647089 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647523 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 647972 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-4796.608 E(kin)=5930.696 temperature=398.806 | | Etotal =-10727.303 grad(E)=31.322 E(BOND)=2036.363 E(ANGL)=1677.974 | | E(DIHE)=2292.714 E(IMPR)=333.933 E(VDW )=472.820 E(ELEC)=-17590.188 | | E(HARM)=0.000 E(CDIH)=11.127 E(NCS )=0.000 E(NOE )=37.954 | | E(COUP)=0.000 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)=-4814.185 E(kin)=5951.912 temperature=400.232 | | Etotal =-10766.098 grad(E)=31.460 E(BOND)=2040.678 E(ANGL)=1655.201 | | E(DIHE)=2288.222 E(IMPR)=338.716 E(VDW )=486.504 E(ELEC)=-17619.469 | | E(HARM)=0.000 E(CDIH)=15.883 E(NCS )=0.000 E(NOE )=28.167 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.519 E(kin)=45.088 temperature=3.032 | | Etotal =51.365 grad(E)=0.172 E(BOND)=27.289 E(ANGL)=32.937 | | E(DIHE)=6.383 E(IMPR)=13.397 E(VDW )=39.265 E(ELEC)=40.366 | | E(HARM)=0.000 E(CDIH)=2.632 E(NCS )=0.000 E(NOE )=3.553 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-4728.777 E(kin)=5962.183 temperature=400.923 | | Etotal =-10690.961 grad(E)=31.591 E(BOND)=2054.320 E(ANGL)=1681.108 | | E(DIHE)=2282.247 E(IMPR)=341.414 E(VDW )=484.981 E(ELEC)=-17577.841 | | E(HARM)=0.000 E(CDIH)=14.432 E(NCS )=0.000 E(NOE )=28.379 | | E(COUP)=0.000 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)=122.013 E(kin)=44.960 temperature=3.023 | | Etotal =109.926 grad(E)=0.264 E(BOND)=34.868 E(ANGL)=39.120 | | E(DIHE)=9.075 E(IMPR)=21.185 E(VDW )=50.473 E(ELEC)=64.451 | | E(HARM)=0.000 E(CDIH)=3.923 E(NCS )=0.000 E(NOE )=4.734 | | E(COUP)=0.000 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] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : 0.00742 -0.01978 0.02040 ang. mom. [amu A/ps] :-165248.59656 56449.77607 20363.38425 kin. ener. [Kcal/mol] : 0.25707 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-4984.807 E(kin)=5592.159 temperature=376.041 | | Etotal =-10576.966 grad(E)=31.206 E(BOND)=2003.602 E(ANGL)=1727.498 | | E(DIHE)=2292.714 E(IMPR)=467.506 E(VDW )=472.820 E(ELEC)=-17590.188 | | E(HARM)=0.000 E(CDIH)=11.127 E(NCS )=0.000 E(NOE )=37.954 | | E(COUP)=0.000 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 648647 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 648944 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 649282 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-5469.918 E(kin)=5662.915 temperature=380.799 | | Etotal =-11132.834 grad(E)=29.611 E(BOND)=1837.077 E(ANGL)=1553.483 | | E(DIHE)=2290.904 E(IMPR)=320.804 E(VDW )=512.038 E(ELEC)=-17689.706 | | E(HARM)=0.000 E(CDIH)=13.464 E(NCS )=0.000 E(NOE )=29.101 | | 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)=-5339.079 E(kin)=5635.828 temperature=378.977 | | Etotal =-10974.907 grad(E)=30.256 E(BOND)=1908.453 E(ANGL)=1576.689 | | E(DIHE)=2288.599 E(IMPR)=357.465 E(VDW )=497.262 E(ELEC)=-17647.945 | | E(HARM)=0.000 E(CDIH)=16.588 E(NCS )=0.000 E(NOE )=27.982 | | E(COUP)=0.000 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)=153.311 E(kin)=60.792 temperature=4.088 | | Etotal =114.274 grad(E)=0.299 E(BOND)=35.786 E(ANGL)=41.243 | | E(DIHE)=5.035 E(IMPR)=30.019 E(VDW )=16.286 E(ELEC)=56.612 | | E(HARM)=0.000 E(CDIH)=4.442 E(NCS )=0.000 E(NOE )=4.429 | | E(COUP)=0.000 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 649935 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650562 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 650681 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-5590.471 E(kin)=5621.425 temperature=378.009 | | Etotal =-11211.896 grad(E)=29.680 E(BOND)=1894.959 E(ANGL)=1524.657 | | E(DIHE)=2261.459 E(IMPR)=335.555 E(VDW )=478.731 E(ELEC)=-17738.826 | | E(HARM)=0.000 E(CDIH)=11.897 E(NCS )=0.000 E(NOE )=19.672 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-5512.359 E(kin)=5591.005 temperature=375.963 | | Etotal =-11103.364 grad(E)=30.037 E(BOND)=1894.099 E(ANGL)=1561.160 | | E(DIHE)=2278.523 E(IMPR)=333.268 E(VDW )=554.910 E(ELEC)=-17769.406 | | E(HARM)=0.000 E(CDIH)=15.215 E(NCS )=0.000 E(NOE )=28.868 | | E(COUP)=0.000 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)=46.313 E(kin)=43.264 temperature=2.909 | | Etotal =65.696 grad(E)=0.261 E(BOND)=36.528 E(ANGL)=23.075 | | E(DIHE)=11.159 E(IMPR)=12.017 E(VDW )=45.756 E(ELEC)=38.910 | | E(HARM)=0.000 E(CDIH)=2.897 E(NCS )=0.000 E(NOE )=7.041 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-5425.719 E(kin)=5613.417 temperature=377.470 | | Etotal =-11039.136 grad(E)=30.147 E(BOND)=1901.276 E(ANGL)=1568.924 | | E(DIHE)=2283.561 E(IMPR)=345.366 E(VDW )=526.086 E(ELEC)=-17708.676 | | E(HARM)=0.000 E(CDIH)=15.902 E(NCS )=0.000 E(NOE )=28.425 | | E(COUP)=0.000 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)=142.587 E(kin)=57.324 temperature=3.855 | | Etotal =113.193 grad(E)=0.301 E(BOND)=36.864 E(ANGL)=34.308 | | E(DIHE)=10.016 E(IMPR)=25.868 E(VDW )=44.836 E(ELEC)=77.767 | | E(HARM)=0.000 E(CDIH)=3.812 E(NCS )=0.000 E(NOE )=5.898 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 651163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651414 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651569 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 651773 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-5575.236 E(kin)=5594.028 temperature=376.167 | | Etotal =-11169.264 grad(E)=29.767 E(BOND)=1850.989 E(ANGL)=1598.629 | | E(DIHE)=2265.734 E(IMPR)=310.028 E(VDW )=548.573 E(ELEC)=-17791.116 | | E(HARM)=0.000 E(CDIH)=13.083 E(NCS )=0.000 E(NOE )=34.816 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-5563.165 E(kin)=5574.105 temperature=374.827 | | Etotal =-11137.270 grad(E)=29.997 E(BOND)=1892.602 E(ANGL)=1585.853 | | E(DIHE)=2265.814 E(IMPR)=340.604 E(VDW )=562.275 E(ELEC)=-17826.992 | | E(HARM)=0.000 E(CDIH)=14.255 E(NCS )=0.000 E(NOE )=28.319 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=18.049 E(kin)=32.446 temperature=2.182 | | Etotal =34.646 grad(E)=0.256 E(BOND)=29.818 E(ANGL)=24.119 | | E(DIHE)=6.566 E(IMPR)=16.121 E(VDW )=29.400 E(ELEC)=44.334 | | E(HARM)=0.000 E(CDIH)=2.532 E(NCS )=0.000 E(NOE )=4.082 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-5471.534 E(kin)=5600.313 temperature=376.589 | | Etotal =-11071.847 grad(E)=30.097 E(BOND)=1898.385 E(ANGL)=1574.567 | | E(DIHE)=2277.645 E(IMPR)=343.779 E(VDW )=538.149 E(ELEC)=-17748.115 | | E(HARM)=0.000 E(CDIH)=15.353 E(NCS )=0.000 E(NOE )=28.390 | | E(COUP)=0.000 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)=133.644 E(kin)=53.712 temperature=3.612 | | Etotal =105.271 grad(E)=0.296 E(BOND)=34.915 E(ANGL)=32.284 | | E(DIHE)=12.298 E(IMPR)=23.190 E(VDW )=43.810 E(ELEC)=88.305 | | E(HARM)=0.000 E(CDIH)=3.525 E(NCS )=0.000 E(NOE )=5.362 | | E(COUP)=0.000 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 652173 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652636 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 652955 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653220 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-5647.425 E(kin)=5624.943 temperature=378.245 | | Etotal =-11272.367 grad(E)=29.874 E(BOND)=1854.968 E(ANGL)=1545.748 | | E(DIHE)=2285.534 E(IMPR)=310.174 E(VDW )=628.130 E(ELEC)=-17939.150 | | E(HARM)=0.000 E(CDIH)=15.881 E(NCS )=0.000 E(NOE )=26.348 | | E(COUP)=0.000 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)=-5630.466 E(kin)=5587.642 temperature=375.737 | | Etotal =-11218.108 grad(E)=29.924 E(BOND)=1883.089 E(ANGL)=1554.256 | | E(DIHE)=2273.152 E(IMPR)=339.638 E(VDW )=550.659 E(ELEC)=-17869.558 | | E(HARM)=0.000 E(CDIH)=16.607 E(NCS )=0.000 E(NOE )=34.049 | | 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)=40.844 E(kin)=38.572 temperature=2.594 | | Etotal =51.037 grad(E)=0.256 E(BOND)=25.344 E(ANGL)=29.621 | | E(DIHE)=13.074 E(IMPR)=19.998 E(VDW )=33.921 E(ELEC)=32.278 | | E(HARM)=0.000 E(CDIH)=4.327 E(NCS )=0.000 E(NOE )=6.122 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-5511.267 E(kin)=5597.145 temperature=376.376 | | Etotal =-11108.412 grad(E)=30.054 E(BOND)=1894.561 E(ANGL)=1569.489 | | E(DIHE)=2276.522 E(IMPR)=342.744 E(VDW )=541.276 E(ELEC)=-17778.475 | | E(HARM)=0.000 E(CDIH)=15.666 E(NCS )=0.000 E(NOE )=29.804 | | E(COUP)=0.000 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)=136.193 E(kin)=50.654 temperature=3.406 | | Etotal =113.902 grad(E)=0.296 E(BOND)=33.448 E(ANGL)=32.839 | | E(DIHE)=12.647 E(IMPR)=22.506 E(VDW )=41.910 E(ELEC)=94.203 | | E(HARM)=0.000 E(CDIH)=3.781 E(NCS )=0.000 E(NOE )=6.078 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : -0.07130 -0.01517 -0.08714 ang. mom. [amu A/ps] : -23528.25232 120536.04227 41583.92926 kin. ener. [Kcal/mol] : 3.84800 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-5829.036 E(kin)=5301.917 temperature=356.524 | | Etotal =-11130.954 grad(E)=29.840 E(BOND)=1825.545 E(ANGL)=1592.514 | | E(DIHE)=2285.534 E(IMPR)=434.244 E(VDW )=628.130 E(ELEC)=-17939.150 | | E(HARM)=0.000 E(CDIH)=15.881 E(NCS )=0.000 E(NOE )=26.348 | | E(COUP)=0.000 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 653120 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653131 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-6388.792 E(kin)=5258.291 temperature=353.590 | | Etotal =-11647.082 grad(E)=28.628 E(BOND)=1745.862 E(ANGL)=1480.969 | | E(DIHE)=2273.187 E(IMPR)=310.130 E(VDW )=552.095 E(ELEC)=-18063.595 | | E(HARM)=0.000 E(CDIH)=18.441 E(NCS )=0.000 E(NOE )=35.830 | | E(COUP)=0.000 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)=-6183.722 E(kin)=5272.581 temperature=354.551 | | Etotal =-11456.303 grad(E)=29.023 E(BOND)=1800.507 E(ANGL)=1491.314 | | E(DIHE)=2273.663 E(IMPR)=354.299 E(VDW )=593.671 E(ELEC)=-18021.212 | | E(HARM)=0.000 E(CDIH)=17.079 E(NCS )=0.000 E(NOE )=34.377 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=151.248 E(kin)=43.968 temperature=2.957 | | Etotal =122.951 grad(E)=0.306 E(BOND)=43.108 E(ANGL)=33.450 | | E(DIHE)=7.881 E(IMPR)=32.153 E(VDW )=19.258 E(ELEC)=55.860 | | E(HARM)=0.000 E(CDIH)=2.658 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 | ------------------------------------------------------------------------------- NBONDS: found 653314 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653503 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653706 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 653898 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-6484.017 E(kin)=5212.829 temperature=350.533 | | Etotal =-11696.846 grad(E)=28.428 E(BOND)=1750.118 E(ANGL)=1459.225 | | E(DIHE)=2271.692 E(IMPR)=298.865 E(VDW )=590.329 E(ELEC)=-18119.270 | | E(HARM)=0.000 E(CDIH)=24.588 E(NCS )=0.000 E(NOE )=27.607 | | E(COUP)=0.000 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)=-6445.953 E(kin)=5214.641 temperature=350.655 | | Etotal =-11660.594 grad(E)=28.723 E(BOND)=1772.684 E(ANGL)=1467.303 | | E(DIHE)=2274.764 E(IMPR)=324.363 E(VDW )=583.648 E(ELEC)=-18128.943 | | E(HARM)=0.000 E(CDIH)=18.644 E(NCS )=0.000 E(NOE )=26.943 | | E(COUP)=0.000 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)=31.091 E(kin)=36.580 temperature=2.460 | | Etotal =46.727 grad(E)=0.351 E(BOND)=50.036 E(ANGL)=25.066 | | E(DIHE)=7.641 E(IMPR)=14.297 E(VDW )=17.926 E(ELEC)=60.304 | | E(HARM)=0.000 E(CDIH)=3.430 E(NCS )=0.000 E(NOE )=4.634 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-6314.837 E(kin)=5243.611 temperature=352.603 | | Etotal =-11558.449 grad(E)=28.873 E(BOND)=1786.595 E(ANGL)=1479.308 | | E(DIHE)=2274.214 E(IMPR)=339.331 E(VDW )=588.659 E(ELEC)=-18075.077 | | E(HARM)=0.000 E(CDIH)=17.861 E(NCS )=0.000 E(NOE )=30.660 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=170.624 E(kin)=49.748 temperature=3.345 | | Etotal =138.144 grad(E)=0.362 E(BOND)=48.729 E(ANGL)=31.902 | | E(DIHE)=7.781 E(IMPR)=29.037 E(VDW )=19.267 E(ELEC)=79.246 | | E(HARM)=0.000 E(CDIH)=3.166 E(NCS )=0.000 E(NOE )=6.993 | | E(COUP)=0.000 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 653803 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654382 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654584 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 654868 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-6473.531 E(kin)=5278.147 temperature=354.925 | | Etotal =-11751.678 grad(E)=28.074 E(BOND)=1672.303 E(ANGL)=1419.405 | | E(DIHE)=2280.802 E(IMPR)=326.145 E(VDW )=638.652 E(ELEC)=-18129.945 | | E(HARM)=0.000 E(CDIH)=16.376 E(NCS )=0.000 E(NOE )=24.583 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6499.679 E(kin)=5204.861 temperature=349.997 | | Etotal =-11704.539 grad(E)=28.611 E(BOND)=1768.335 E(ANGL)=1444.921 | | E(DIHE)=2271.794 E(IMPR)=315.101 E(VDW )=630.658 E(ELEC)=-18179.825 | | E(HARM)=0.000 E(CDIH)=13.688 E(NCS )=0.000 E(NOE )=30.789 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.689 E(kin)=32.612 temperature=2.193 | | Etotal =34.778 grad(E)=0.236 E(BOND)=42.246 E(ANGL)=28.220 | | E(DIHE)=6.698 E(IMPR)=19.821 E(VDW )=16.074 E(ELEC)=43.002 | | E(HARM)=0.000 E(CDIH)=4.477 E(NCS )=0.000 E(NOE )=4.846 | | E(COUP)=0.000 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)=-6376.451 E(kin)=5230.694 temperature=351.734 | | Etotal =-11607.146 grad(E)=28.786 E(BOND)=1780.508 E(ANGL)=1467.846 | | E(DIHE)=2273.407 E(IMPR)=331.254 E(VDW )=602.659 E(ELEC)=-18109.993 | | E(HARM)=0.000 E(CDIH)=16.470 E(NCS )=0.000 E(NOE )=30.703 | | E(COUP)=0.000 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)=164.569 E(kin)=48.354 temperature=3.252 | | Etotal =133.673 grad(E)=0.348 E(BOND)=47.456 E(ANGL)=34.738 | | E(DIHE)=7.525 E(IMPR)=28.697 E(VDW )=26.937 E(ELEC)=85.096 | | E(HARM)=0.000 E(CDIH)=4.152 E(NCS )=0.000 E(NOE )=6.359 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 655392 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655563 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 655819 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-6530.848 E(kin)=5220.939 temperature=351.078 | | Etotal =-11751.787 grad(E)=28.325 E(BOND)=1698.123 E(ANGL)=1472.062 | | E(DIHE)=2263.531 E(IMPR)=307.789 E(VDW )=531.896 E(ELEC)=-18071.582 | | E(HARM)=0.000 E(CDIH)=16.518 E(NCS )=0.000 E(NOE )=29.875 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-6508.864 E(kin)=5211.109 temperature=350.417 | | Etotal =-11719.973 grad(E)=28.619 E(BOND)=1766.193 E(ANGL)=1447.347 | | E(DIHE)=2265.634 E(IMPR)=332.733 E(VDW )=575.941 E(ELEC)=-18149.865 | | E(HARM)=0.000 E(CDIH)=16.172 E(NCS )=0.000 E(NOE )=25.871 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=36.047 E(kin)=34.070 temperature=2.291 | | Etotal =47.266 grad(E)=0.256 E(BOND)=35.563 E(ANGL)=19.252 | | E(DIHE)=10.293 E(IMPR)=11.909 E(VDW )=53.119 E(ELEC)=47.875 | | E(HARM)=0.000 E(CDIH)=3.183 E(NCS )=0.000 E(NOE )=4.424 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-6409.554 E(kin)=5225.798 temperature=351.405 | | Etotal =-11635.352 grad(E)=28.744 E(BOND)=1776.930 E(ANGL)=1462.721 | | E(DIHE)=2271.464 E(IMPR)=331.624 E(VDW )=595.979 E(ELEC)=-18119.961 | | E(HARM)=0.000 E(CDIH)=16.396 E(NCS )=0.000 E(NOE )=29.495 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=154.676 E(kin)=45.997 temperature=3.093 | | Etotal =127.854 grad(E)=0.335 E(BOND)=45.206 E(ANGL)=32.810 | | E(DIHE)=8.960 E(IMPR)=25.564 E(VDW )=37.195 E(ELEC)=79.386 | | E(HARM)=0.000 E(CDIH)=3.934 E(NCS )=0.000 E(NOE )=6.293 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : 0.03756 0.02406 0.02858 ang. mom. [amu A/ps] :-101766.73791 -21622.47791 92489.88922 kin. ener. [Kcal/mol] : 0.83661 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-6709.206 E(kin)=4902.385 temperature=329.658 | | Etotal =-11611.592 grad(E)=28.385 E(BOND)=1669.474 E(ANGL)=1517.790 | | E(DIHE)=2263.531 E(IMPR)=430.905 E(VDW )=531.896 E(ELEC)=-18071.582 | | E(HARM)=0.000 E(CDIH)=16.518 E(NCS )=0.000 E(NOE )=29.875 | | 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 656093 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656136 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656431 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-7222.385 E(kin)=4803.012 temperature=322.975 | | Etotal =-12025.397 grad(E)=27.782 E(BOND)=1687.466 E(ANGL)=1404.711 | | E(DIHE)=2284.643 E(IMPR)=340.179 E(VDW )=614.265 E(ELEC)=-18413.448 | | E(HARM)=0.000 E(CDIH)=16.970 E(NCS )=0.000 E(NOE )=39.816 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-7013.460 E(kin)=4894.474 temperature=329.126 | | Etotal =-11907.935 grad(E)=27.928 E(BOND)=1733.809 E(ANGL)=1395.717 | | E(DIHE)=2280.015 E(IMPR)=331.483 E(VDW )=559.594 E(ELEC)=-18254.131 | | E(HARM)=0.000 E(CDIH)=14.695 E(NCS )=0.000 E(NOE )=30.882 | | 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 50 steps ----------------------- | E(kin)+E(total)=144.863 E(kin)=41.997 temperature=2.824 | | Etotal =126.437 grad(E)=0.306 E(BOND)=38.588 E(ANGL)=36.346 | | E(DIHE)=8.146 E(IMPR)=23.345 E(VDW )=30.388 E(ELEC)=115.524 | | E(HARM)=0.000 E(CDIH)=3.998 E(NCS )=0.000 E(NOE )=5.159 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 656748 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 656774 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657133 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 657255 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-7327.913 E(kin)=4889.469 temperature=328.789 | | Etotal =-12217.382 grad(E)=27.196 E(BOND)=1683.330 E(ANGL)=1333.748 | | E(DIHE)=2271.342 E(IMPR)=314.978 E(VDW )=657.691 E(ELEC)=-18531.687 | | E(HARM)=0.000 E(CDIH)=21.880 E(NCS )=0.000 E(NOE )=31.337 | | E(COUP)=0.000 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)=-7279.190 E(kin)=4847.300 temperature=325.953 | | Etotal =-12126.490 grad(E)=27.577 E(BOND)=1720.346 E(ANGL)=1357.981 | | E(DIHE)=2268.700 E(IMPR)=318.751 E(VDW )=651.781 E(ELEC)=-18491.726 | | E(HARM)=0.000 E(CDIH)=17.160 E(NCS )=0.000 E(NOE )=30.516 | | E(COUP)=0.000 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)=27.467 E(kin)=32.844 temperature=2.209 | | Etotal =40.406 grad(E)=0.264 E(BOND)=45.286 E(ANGL)=28.345 | | E(DIHE)=6.199 E(IMPR)=14.576 E(VDW )=21.399 E(ELEC)=48.041 | | E(HARM)=0.000 E(CDIH)=4.351 E(NCS )=0.000 E(NOE )=3.534 | | E(COUP)=0.000 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)=-7146.325 E(kin)=4870.887 temperature=327.540 | | Etotal =-12017.212 grad(E)=27.752 E(BOND)=1727.078 E(ANGL)=1376.849 | | E(DIHE)=2274.357 E(IMPR)=325.117 E(VDW )=605.688 E(ELEC)=-18372.928 | | E(HARM)=0.000 E(CDIH)=15.928 E(NCS )=0.000 E(NOE )=30.699 | | E(COUP)=0.000 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)=168.887 E(kin)=44.470 temperature=2.990 | | Etotal =144.052 grad(E)=0.335 E(BOND)=42.606 E(ANGL)=37.660 | | E(DIHE)=9.187 E(IMPR)=20.475 E(VDW )=53.059 E(ELEC)=148.121 | | E(HARM)=0.000 E(CDIH)=4.356 E(NCS )=0.000 E(NOE )=4.425 | | E(COUP)=0.000 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 657514 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658052 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658345 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 658675 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-7367.263 E(kin)=4870.428 temperature=327.509 | | Etotal =-12237.691 grad(E)=27.254 E(BOND)=1687.537 E(ANGL)=1364.820 | | E(DIHE)=2269.339 E(IMPR)=320.173 E(VDW )=659.447 E(ELEC)=-18583.377 | | E(HARM)=0.000 E(CDIH)=14.113 E(NCS )=0.000 E(NOE )=30.257 | | 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)=-7337.994 E(kin)=4837.858 temperature=325.318 | | Etotal =-12175.852 grad(E)=27.470 E(BOND)=1698.097 E(ANGL)=1348.646 | | E(DIHE)=2274.347 E(IMPR)=312.281 E(VDW )=670.815 E(ELEC)=-18526.091 | | E(HARM)=0.000 E(CDIH)=17.704 E(NCS )=0.000 E(NOE )=28.350 | | 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 50 steps ----------------------- | E(kin)+E(total)=21.689 E(kin)=34.982 temperature=2.352 | | Etotal =40.121 grad(E)=0.203 E(BOND)=46.549 E(ANGL)=28.034 | | E(DIHE)=10.562 E(IMPR)=12.386 E(VDW )=28.616 E(ELEC)=53.451 | | E(HARM)=0.000 E(CDIH)=3.462 E(NCS )=0.000 E(NOE )=3.875 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-7210.215 E(kin)=4859.877 temperature=326.799 | | Etotal =-12070.092 grad(E)=27.658 E(BOND)=1717.418 E(ANGL)=1367.448 | | E(DIHE)=2274.354 E(IMPR)=320.838 E(VDW )=627.397 E(ELEC)=-18423.983 | | E(HARM)=0.000 E(CDIH)=16.520 E(NCS )=0.000 E(NOE )=29.916 | | 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 150 steps ----------------------- | E(kin)+E(total)=165.336 E(kin)=44.370 temperature=2.984 | | Etotal =141.291 grad(E)=0.326 E(BOND)=46.033 E(ANGL)=37.205 | | E(DIHE)=9.667 E(IMPR)=19.164 E(VDW )=55.609 E(ELEC)=144.194 | | E(HARM)=0.000 E(CDIH)=4.165 E(NCS )=0.000 E(NOE )=4.392 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 659259 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 659986 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 660772 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-7378.023 E(kin)=4808.294 temperature=323.330 | | Etotal =-12186.317 grad(E)=27.610 E(BOND)=1676.366 E(ANGL)=1431.832 | | E(DIHE)=2262.899 E(IMPR)=311.241 E(VDW )=613.463 E(ELEC)=-18524.565 | | E(HARM)=0.000 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=33.140 | | 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)=-7385.657 E(kin)=4833.836 temperature=325.048 | | Etotal =-12219.493 grad(E)=27.394 E(BOND)=1694.628 E(ANGL)=1362.429 | | E(DIHE)=2262.577 E(IMPR)=320.239 E(VDW )=683.956 E(ELEC)=-18591.044 | | E(HARM)=0.000 E(CDIH)=15.247 E(NCS )=0.000 E(NOE )=32.475 | | 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)=14.782 E(kin)=34.166 temperature=2.298 | | Etotal =34.814 grad(E)=0.243 E(BOND)=43.105 E(ANGL)=27.093 | | E(DIHE)=5.130 E(IMPR)=15.278 E(VDW )=22.694 E(ELEC)=42.048 | | E(HARM)=0.000 E(CDIH)=3.141 E(NCS )=0.000 E(NOE )=4.593 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-7254.076 E(kin)=4853.367 temperature=326.361 | | Etotal =-12107.443 grad(E)=27.592 E(BOND)=1711.720 E(ANGL)=1366.193 | | E(DIHE)=2271.410 E(IMPR)=320.689 E(VDW )=641.537 E(ELEC)=-18465.748 | | E(HARM)=0.000 E(CDIH)=16.201 E(NCS )=0.000 E(NOE )=30.556 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=162.258 E(kin)=43.538 temperature=2.928 | | Etotal =139.501 grad(E)=0.328 E(BOND)=46.381 E(ANGL)=35.020 | | E(DIHE)=10.133 E(IMPR)=18.272 E(VDW )=55.207 E(ELEC)=145.839 | | E(HARM)=0.000 E(CDIH)=3.972 E(NCS )=0.000 E(NOE )=4.579 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : -0.01182 -0.02533 -0.00184 ang. mom. [amu A/ps] :-128819.57371 221410.17733 22795.40756 kin. ener. [Kcal/mol] : 0.23402 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-7633.632 E(kin)=4410.893 temperature=296.607 | | Etotal =-12044.525 grad(E)=27.771 E(BOND)=1647.959 E(ANGL)=1481.099 | | E(DIHE)=2262.899 E(IMPR)=432.172 E(VDW )=613.463 E(ELEC)=-18524.565 | | E(HARM)=0.000 E(CDIH)=9.307 E(NCS )=0.000 E(NOE )=33.140 | | 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 661050 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661219 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661170 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8022.837 E(kin)=4468.300 temperature=300.468 | | Etotal =-12491.137 grad(E)=26.911 E(BOND)=1623.770 E(ANGL)=1312.626 | | E(DIHE)=2273.263 E(IMPR)=298.182 E(VDW )=655.506 E(ELEC)=-18700.762 | | E(HARM)=0.000 E(CDIH)=14.931 E(NCS )=0.000 E(NOE )=31.347 | | E(COUP)=0.000 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)=-7865.912 E(kin)=4509.530 temperature=303.240 | | Etotal =-12375.442 grad(E)=27.157 E(BOND)=1645.589 E(ANGL)=1349.471 | | E(DIHE)=2267.306 E(IMPR)=332.118 E(VDW )=621.224 E(ELEC)=-18643.827 | | E(HARM)=0.000 E(CDIH)=17.192 E(NCS )=0.000 E(NOE )=35.485 | | 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)=137.930 E(kin)=43.010 temperature=2.892 | | Etotal =125.778 grad(E)=0.212 E(BOND)=40.049 E(ANGL)=38.154 | | E(DIHE)=7.330 E(IMPR)=27.819 E(VDW )=14.152 E(ELEC)=73.518 | | E(HARM)=0.000 E(CDIH)=4.461 E(NCS )=0.000 E(NOE )=4.772 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 661333 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 661843 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662330 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-8133.210 E(kin)=4483.235 temperature=301.472 | | Etotal =-12616.445 grad(E)=26.890 E(BOND)=1649.942 E(ANGL)=1303.995 | | E(DIHE)=2266.433 E(IMPR)=293.297 E(VDW )=748.416 E(ELEC)=-18926.328 | | E(HARM)=0.000 E(CDIH)=14.351 E(NCS )=0.000 E(NOE )=33.448 | | E(COUP)=0.000 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)=-8050.627 E(kin)=4476.155 temperature=300.996 | | Etotal =-12526.782 grad(E)=26.928 E(BOND)=1636.018 E(ANGL)=1311.703 | | E(DIHE)=2279.696 E(IMPR)=304.835 E(VDW )=734.844 E(ELEC)=-18835.238 | | E(HARM)=0.000 E(CDIH)=14.663 E(NCS )=0.000 E(NOE )=26.698 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=39.912 E(kin)=28.085 temperature=1.889 | | Etotal =55.970 grad(E)=0.172 E(BOND)=31.758 E(ANGL)=26.105 | | E(DIHE)=6.371 E(IMPR)=11.252 E(VDW )=40.995 E(ELEC)=71.212 | | E(HARM)=0.000 E(CDIH)=2.965 E(NCS )=0.000 E(NOE )=3.939 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-7958.270 E(kin)=4492.843 temperature=302.118 | | Etotal =-12451.112 grad(E)=27.042 E(BOND)=1640.803 E(ANGL)=1330.587 | | E(DIHE)=2273.501 E(IMPR)=318.476 E(VDW )=678.034 E(ELEC)=-18739.532 | | E(HARM)=0.000 E(CDIH)=15.928 E(NCS )=0.000 E(NOE )=31.092 | | 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 100 steps ----------------------- | E(kin)+E(total)=137.254 E(kin)=39.972 temperature=2.688 | | Etotal =123.298 grad(E)=0.224 E(BOND)=36.457 E(ANGL)=37.752 | | E(DIHE)=9.249 E(IMPR)=25.226 E(VDW )=64.559 E(ELEC)=119.990 | | E(HARM)=0.000 E(CDIH)=3.993 E(NCS )=0.000 E(NOE )=6.201 | | E(COUP)=0.000 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 662501 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 662876 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 663519 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664087 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-8271.822 E(kin)=4465.100 temperature=300.253 | | Etotal =-12736.921 grad(E)=26.323 E(BOND)=1592.742 E(ANGL)=1263.425 | | E(DIHE)=2264.806 E(IMPR)=282.038 E(VDW )=772.643 E(ELEC)=-18959.230 | | E(HARM)=0.000 E(CDIH)=11.054 E(NCS )=0.000 E(NOE )=35.600 | | E(COUP)=0.000 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)=-8214.482 E(kin)=4476.758 temperature=301.037 | | Etotal =-12691.240 grad(E)=26.675 E(BOND)=1619.100 E(ANGL)=1286.102 | | E(DIHE)=2278.385 E(IMPR)=296.186 E(VDW )=740.498 E(ELEC)=-18959.614 | | E(HARM)=0.000 E(CDIH)=13.948 E(NCS )=0.000 E(NOE )=34.155 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=40.450 E(kin)=21.787 temperature=1.465 | | Etotal =41.286 grad(E)=0.179 E(BOND)=27.142 E(ANGL)=20.807 | | E(DIHE)=10.427 E(IMPR)=9.508 E(VDW )=25.312 E(ELEC)=32.511 | | E(HARM)=0.000 E(CDIH)=3.523 E(NCS )=0.000 E(NOE )=2.660 | | 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)=-8043.674 E(kin)=4487.481 temperature=301.758 | | Etotal =-12531.155 grad(E)=26.920 E(BOND)=1633.569 E(ANGL)=1315.759 | | E(DIHE)=2275.129 E(IMPR)=311.046 E(VDW )=698.855 E(ELEC)=-18812.893 | | E(HARM)=0.000 E(CDIH)=15.268 E(NCS )=0.000 E(NOE )=32.113 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=166.410 E(kin)=35.790 temperature=2.407 | | Etotal =153.351 grad(E)=0.272 E(BOND)=35.162 E(ANGL)=39.169 | | E(DIHE)=9.928 E(IMPR)=23.765 E(VDW )=62.122 E(ELEC)=143.924 | | E(HARM)=0.000 E(CDIH)=3.955 E(NCS )=0.000 E(NOE )=5.484 | | E(COUP)=0.000 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 664533 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 664892 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 665461 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-8259.904 E(kin)=4478.277 temperature=301.139 | | Etotal =-12738.181 grad(E)=26.794 E(BOND)=1634.024 E(ANGL)=1278.541 | | E(DIHE)=2265.231 E(IMPR)=292.001 E(VDW )=736.845 E(ELEC)=-18991.990 | | E(HARM)=0.000 E(CDIH)=15.055 E(NCS )=0.000 E(NOE )=32.112 | | E(COUP)=0.000 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)=-8284.643 E(kin)=4461.786 temperature=300.030 | | Etotal =-12746.429 grad(E)=26.525 E(BOND)=1612.609 E(ANGL)=1278.311 | | E(DIHE)=2267.697 E(IMPR)=285.606 E(VDW )=774.586 E(ELEC)=-19011.144 | | E(HARM)=0.000 E(CDIH)=13.378 E(NCS )=0.000 E(NOE )=32.528 | | E(COUP)=0.000 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)=22.231 E(kin)=30.136 temperature=2.027 | | Etotal =35.853 grad(E)=0.238 E(BOND)=27.680 E(ANGL)=20.712 | | E(DIHE)=5.424 E(IMPR)=8.964 E(VDW )=15.793 E(ELEC)=28.920 | | E(HARM)=0.000 E(CDIH)=2.572 E(NCS )=0.000 E(NOE )=3.437 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-8103.916 E(kin)=4481.057 temperature=301.326 | | Etotal =-12584.973 grad(E)=26.821 E(BOND)=1628.329 E(ANGL)=1306.397 | | E(DIHE)=2273.271 E(IMPR)=304.686 E(VDW )=717.788 E(ELEC)=-18862.456 | | E(HARM)=0.000 E(CDIH)=14.795 E(NCS )=0.000 E(NOE )=32.217 | | E(COUP)=0.000 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)=178.270 E(kin)=36.215 temperature=2.435 | | Etotal =163.242 grad(E)=0.315 E(BOND)=34.658 E(ANGL)=38.998 | | E(DIHE)=9.573 E(IMPR)=23.770 E(VDW )=63.499 E(ELEC)=152.034 | | E(HARM)=0.000 E(CDIH)=3.749 E(NCS )=0.000 E(NOE )=5.054 | | E(COUP)=0.000 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] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : -0.02128 0.04876 0.02294 ang. mom. [amu A/ps] : 81746.04868 -24969.96240 -425.53940 kin. ener. [Kcal/mol] : 1.00066 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-8514.527 E(kin)=4112.475 temperature=276.541 | | Etotal =-12627.002 grad(E)=27.116 E(BOND)=1606.702 E(ANGL)=1322.675 | | E(DIHE)=2265.231 E(IMPR)=386.368 E(VDW )=736.845 E(ELEC)=-18991.990 | | E(HARM)=0.000 E(CDIH)=15.055 E(NCS )=0.000 E(NOE )=32.112 | | E(COUP)=0.000 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 665965 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666102 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666373 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-8971.848 E(kin)=4096.920 temperature=275.495 | | Etotal =-13068.768 grad(E)=26.122 E(BOND)=1556.146 E(ANGL)=1168.109 | | E(DIHE)=2265.893 E(IMPR)=279.596 E(VDW )=706.820 E(ELEC)=-19099.696 | | E(HARM)=0.000 E(CDIH)=16.365 E(NCS )=0.000 E(NOE )=38.000 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-8801.379 E(kin)=4145.168 temperature=278.739 | | Etotal =-12946.546 grad(E)=26.250 E(BOND)=1547.983 E(ANGL)=1219.024 | | E(DIHE)=2270.883 E(IMPR)=294.478 E(VDW )=714.763 E(ELEC)=-19040.738 | | E(HARM)=0.000 E(CDIH)=14.713 E(NCS )=0.000 E(NOE )=32.348 | | E(COUP)=0.000 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)=125.344 E(kin)=33.845 temperature=2.276 | | Etotal =99.498 grad(E)=0.221 E(BOND)=28.451 E(ANGL)=41.365 | | E(DIHE)=6.120 E(IMPR)=21.270 E(VDW )=17.345 E(ELEC)=31.601 | | E(HARM)=0.000 E(CDIH)=2.570 E(NCS )=0.000 E(NOE )=3.101 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 666432 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 666941 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 667323 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9041.180 E(kin)=4087.914 temperature=274.889 | | Etotal =-13129.094 grad(E)=26.033 E(BOND)=1566.767 E(ANGL)=1213.353 | | E(DIHE)=2257.459 E(IMPR)=281.147 E(VDW )=740.709 E(ELEC)=-19221.424 | | E(HARM)=0.000 E(CDIH)=11.778 E(NCS )=0.000 E(NOE )=21.116 | | E(COUP)=0.000 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)=-9016.645 E(kin)=4097.641 temperature=275.543 | | Etotal =-13114.286 grad(E)=25.941 E(BOND)=1535.044 E(ANGL)=1196.416 | | E(DIHE)=2265.702 E(IMPR)=290.709 E(VDW )=728.290 E(ELEC)=-19175.333 | | E(HARM)=0.000 E(CDIH)=13.856 E(NCS )=0.000 E(NOE )=31.030 | | E(COUP)=0.000 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)=25.555 E(kin)=28.663 temperature=1.927 | | Etotal =34.492 grad(E)=0.174 E(BOND)=25.584 E(ANGL)=19.675 | | E(DIHE)=8.800 E(IMPR)=12.915 E(VDW )=26.991 E(ELEC)=39.439 | | E(HARM)=0.000 E(CDIH)=2.389 E(NCS )=0.000 E(NOE )=5.366 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-8909.012 E(kin)=4121.404 temperature=277.141 | | Etotal =-13030.416 grad(E)=26.095 E(BOND)=1541.513 E(ANGL)=1207.720 | | E(DIHE)=2268.292 E(IMPR)=292.593 E(VDW )=721.527 E(ELEC)=-19108.036 | | E(HARM)=0.000 E(CDIH)=14.285 E(NCS )=0.000 E(NOE )=31.689 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=140.595 E(kin)=39.347 temperature=2.646 | | Etotal =112.156 grad(E)=0.252 E(BOND)=27.818 E(ANGL)=34.305 | | E(DIHE)=8.010 E(IMPR)=17.696 E(VDW )=23.673 E(ELEC)=76.197 | | E(HARM)=0.000 E(CDIH)=2.518 E(NCS )=0.000 E(NOE )=4.431 | | E(COUP)=0.000 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 668163 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 668579 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 669276 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9141.289 E(kin)=4095.205 temperature=275.379 | | Etotal =-13236.494 grad(E)=25.909 E(BOND)=1516.605 E(ANGL)=1234.402 | | E(DIHE)=2271.051 E(IMPR)=278.312 E(VDW )=801.689 E(ELEC)=-19380.217 | | E(HARM)=0.000 E(CDIH)=15.421 E(NCS )=0.000 E(NOE )=26.243 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9083.907 E(kin)=4102.471 temperature=275.868 | | Etotal =-13186.378 grad(E)=25.818 E(BOND)=1518.449 E(ANGL)=1205.322 | | E(DIHE)=2270.458 E(IMPR)=284.304 E(VDW )=775.431 E(ELEC)=-19287.645 | | E(HARM)=0.000 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=32.118 | | E(COUP)=0.000 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)=27.960 E(kin)=25.660 temperature=1.725 | | Etotal =40.897 grad(E)=0.279 E(BOND)=25.181 E(ANGL)=20.284 | | E(DIHE)=6.207 E(IMPR)=13.246 E(VDW )=20.203 E(ELEC)=56.490 | | E(HARM)=0.000 E(CDIH)=2.098 E(NCS )=0.000 E(NOE )=6.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-8967.310 E(kin)=4115.093 temperature=276.717 | | Etotal =-13082.403 grad(E)=26.003 E(BOND)=1533.825 E(ANGL)=1206.921 | | E(DIHE)=2269.014 E(IMPR)=289.830 E(VDW )=739.495 E(ELEC)=-19167.905 | | E(HARM)=0.000 E(CDIH)=14.585 E(NCS )=0.000 E(NOE )=31.832 | | E(COUP)=0.000 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)=142.253 E(kin)=36.487 temperature=2.454 | | Etotal =119.786 grad(E)=0.292 E(BOND)=29.077 E(ANGL)=30.381 | | E(DIHE)=7.527 E(IMPR)=16.808 E(VDW )=33.991 E(ELEC)=110.014 | | E(HARM)=0.000 E(CDIH)=2.423 E(NCS )=0.000 E(NOE )=5.340 | | E(COUP)=0.000 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 669974 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 670582 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671447 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9106.083 E(kin)=4126.822 temperature=277.505 | | Etotal =-13232.905 grad(E)=25.669 E(BOND)=1512.278 E(ANGL)=1228.420 | | E(DIHE)=2258.683 E(IMPR)=273.305 E(VDW )=796.310 E(ELEC)=-19349.571 | | E(HARM)=0.000 E(CDIH)=13.478 E(NCS )=0.000 E(NOE )=34.192 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9147.776 E(kin)=4085.466 temperature=274.724 | | Etotal =-13233.241 grad(E)=25.760 E(BOND)=1515.518 E(ANGL)=1210.901 | | E(DIHE)=2262.267 E(IMPR)=295.309 E(VDW )=822.147 E(ELEC)=-19384.655 | | E(HARM)=0.000 E(CDIH)=16.988 E(NCS )=0.000 E(NOE )=28.284 | | 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)=20.278 E(kin)=25.479 temperature=1.713 | | Etotal =33.743 grad(E)=0.214 E(BOND)=19.464 E(ANGL)=21.932 | | E(DIHE)=6.952 E(IMPR)=11.622 E(VDW )=14.008 E(ELEC)=28.668 | | E(HARM)=0.000 E(CDIH)=3.360 E(NCS )=0.000 E(NOE )=5.866 | | E(COUP)=0.000 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)=-9012.426 E(kin)=4107.686 temperature=276.219 | | Etotal =-13120.113 grad(E)=25.942 E(BOND)=1529.249 E(ANGL)=1207.916 | | E(DIHE)=2267.327 E(IMPR)=291.200 E(VDW )=760.158 E(ELEC)=-19222.093 | | E(HARM)=0.000 E(CDIH)=15.185 E(NCS )=0.000 E(NOE )=30.945 | | E(COUP)=0.000 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)=146.240 E(kin)=36.405 temperature=2.448 | | Etotal =123.743 grad(E)=0.294 E(BOND)=28.137 E(ANGL)=28.556 | | E(DIHE)=7.944 E(IMPR)=15.852 E(VDW )=46.866 E(ELEC)=134.505 | | E(HARM)=0.000 E(CDIH)=2.883 E(NCS )=0.000 E(NOE )=5.687 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : 0.01910 0.01265 -0.05429 ang. mom. [amu A/ps] : 101881.10887 -15614.62383-162842.52966 kin. ener. [Kcal/mol] : 1.03513 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-9388.387 E(kin)=3737.898 temperature=251.352 | | Etotal =-13126.284 grad(E)=26.234 E(BOND)=1489.505 E(ANGL)=1271.235 | | E(DIHE)=2258.683 E(IMPR)=359.885 E(VDW )=796.310 E(ELEC)=-19349.571 | | E(HARM)=0.000 E(CDIH)=13.478 E(NCS )=0.000 E(NOE )=34.192 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 671677 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671443 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-9863.783 E(kin)=3758.750 temperature=252.755 | | Etotal =-13622.533 grad(E)=25.024 E(BOND)=1424.418 E(ANGL)=1118.113 | | E(DIHE)=2252.732 E(IMPR)=276.565 E(VDW )=807.563 E(ELEC)=-19543.692 | | E(HARM)=0.000 E(CDIH)=10.046 E(NCS )=0.000 E(NOE )=31.721 | | E(COUP)=0.000 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)=-9672.846 E(kin)=3776.223 temperature=253.930 | | Etotal =-13449.069 grad(E)=25.254 E(BOND)=1455.314 E(ANGL)=1145.707 | | E(DIHE)=2266.778 E(IMPR)=290.291 E(VDW )=801.424 E(ELEC)=-19456.258 | | E(HARM)=0.000 E(CDIH)=15.904 E(NCS )=0.000 E(NOE )=31.771 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=144.074 E(kin)=32.687 temperature=2.198 | | Etotal =128.273 grad(E)=0.334 E(BOND)=23.760 E(ANGL)=35.603 | | E(DIHE)=6.425 E(IMPR)=16.830 E(VDW )=17.808 E(ELEC)=76.339 | | E(HARM)=0.000 E(CDIH)=2.341 E(NCS )=0.000 E(NOE )=6.921 | | E(COUP)=0.000 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 671307 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671429 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 671799 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672031 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-9952.311 E(kin)=3681.075 temperature=247.531 | | Etotal =-13633.385 grad(E)=24.752 E(BOND)=1466.292 E(ANGL)=1100.033 | | E(DIHE)=2272.296 E(IMPR)=254.331 E(VDW )=848.612 E(ELEC)=-19615.581 | | E(HARM)=0.000 E(CDIH)=11.625 E(NCS )=0.000 E(NOE )=29.007 | | E(COUP)=0.000 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)=-9924.859 E(kin)=3726.126 temperature=250.561 | | Etotal =-13650.985 grad(E)=24.829 E(BOND)=1439.416 E(ANGL)=1096.796 | | E(DIHE)=2268.729 E(IMPR)=257.648 E(VDW )=813.301 E(ELEC)=-19573.100 | | E(HARM)=0.000 E(CDIH)=14.827 E(NCS )=0.000 E(NOE )=31.398 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=37.778 E(kin)=28.536 temperature=1.919 | | Etotal =42.770 grad(E)=0.219 E(BOND)=23.847 E(ANGL)=21.090 | | E(DIHE)=8.792 E(IMPR)=9.073 E(VDW )=14.790 E(ELEC)=33.484 | | E(HARM)=0.000 E(CDIH)=2.576 E(NCS )=0.000 E(NOE )=4.193 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-9798.853 E(kin)=3751.175 temperature=252.245 | | Etotal =-13550.027 grad(E)=25.042 E(BOND)=1447.365 E(ANGL)=1121.252 | | E(DIHE)=2267.753 E(IMPR)=273.969 E(VDW )=807.362 E(ELEC)=-19514.679 | | E(HARM)=0.000 E(CDIH)=15.365 E(NCS )=0.000 E(NOE )=31.585 | | E(COUP)=0.000 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)=164.225 E(kin)=39.608 temperature=2.663 | | Etotal =139.047 grad(E)=0.354 E(BOND)=25.096 E(ANGL)=38.134 | | E(DIHE)=7.761 E(IMPR)=21.194 E(VDW )=17.412 E(ELEC)=82.990 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=5.725 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 672070 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672358 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 672760 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-9917.430 E(kin)=3728.244 temperature=250.703 | | Etotal =-13645.674 grad(E)=25.052 E(BOND)=1460.365 E(ANGL)=1067.563 | | E(DIHE)=2253.390 E(IMPR)=258.083 E(VDW )=890.729 E(ELEC)=-19622.124 | | E(HARM)=0.000 E(CDIH)=12.082 E(NCS )=0.000 E(NOE )=34.237 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-9921.691 E(kin)=3715.609 temperature=249.854 | | Etotal =-13637.301 grad(E)=24.826 E(BOND)=1440.224 E(ANGL)=1094.739 | | E(DIHE)=2257.452 E(IMPR)=267.288 E(VDW )=846.244 E(ELEC)=-19588.678 | | E(HARM)=0.000 E(CDIH)=13.591 E(NCS )=0.000 E(NOE )=31.840 | | E(COUP)=0.000 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)=9.481 E(kin)=14.641 temperature=0.984 | | Etotal =15.246 grad(E)=0.140 E(BOND)=15.818 E(ANGL)=14.827 | | E(DIHE)=8.721 E(IMPR)=9.502 E(VDW )=25.792 E(ELEC)=32.885 | | E(HARM)=0.000 E(CDIH)=1.908 E(NCS )=0.000 E(NOE )=2.651 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-9839.799 E(kin)=3739.320 temperature=251.448 | | Etotal =-13579.118 grad(E)=24.970 E(BOND)=1444.984 E(ANGL)=1112.414 | | E(DIHE)=2264.320 E(IMPR)=271.742 E(VDW )=820.323 E(ELEC)=-19539.345 | | E(HARM)=0.000 E(CDIH)=14.774 E(NCS )=0.000 E(NOE )=31.670 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=146.161 E(kin)=37.395 temperature=2.515 | | Etotal =121.076 grad(E)=0.316 E(BOND)=22.685 E(ANGL)=34.626 | | E(DIHE)=9.439 E(IMPR)=18.425 E(VDW )=27.565 E(ELEC)=78.543 | | E(HARM)=0.000 E(CDIH)=2.479 E(NCS )=0.000 E(NOE )=4.920 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 673003 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 673638 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 674340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-9960.766 E(kin)=3715.895 temperature=249.873 | | Etotal =-13676.661 grad(E)=24.685 E(BOND)=1430.193 E(ANGL)=1120.169 | | E(DIHE)=2271.303 E(IMPR)=258.807 E(VDW )=849.886 E(ELEC)=-19654.859 | | E(HARM)=0.000 E(CDIH)=17.892 E(NCS )=0.000 E(NOE )=29.950 | | E(COUP)=0.000 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)=-9959.316 E(kin)=3721.904 temperature=250.277 | | Etotal =-13681.220 grad(E)=24.777 E(BOND)=1434.688 E(ANGL)=1095.001 | | E(DIHE)=2268.170 E(IMPR)=255.400 E(VDW )=829.359 E(ELEC)=-19609.391 | | E(HARM)=0.000 E(CDIH)=14.480 E(NCS )=0.000 E(NOE )=31.074 | | 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 50 steps ----------------------- | E(kin)+E(total)=14.329 E(kin)=23.493 temperature=1.580 | | Etotal =23.325 grad(E)=0.205 E(BOND)=13.973 E(ANGL)=24.754 | | E(DIHE)=9.133 E(IMPR)=10.393 E(VDW )=24.588 E(ELEC)=21.550 | | E(HARM)=0.000 E(CDIH)=2.622 E(NCS )=0.000 E(NOE )=3.493 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-9869.678 E(kin)=3734.966 temperature=251.155 | | Etotal =-13604.644 grad(E)=24.922 E(BOND)=1442.410 E(ANGL)=1108.061 | | E(DIHE)=2265.282 E(IMPR)=267.656 E(VDW )=822.582 E(ELEC)=-19556.857 | | E(HARM)=0.000 E(CDIH)=14.701 E(NCS )=0.000 E(NOE )=31.521 | | E(COUP)=0.000 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)=136.938 E(kin)=35.265 temperature=2.371 | | Etotal =114.391 grad(E)=0.304 E(BOND)=21.322 E(ANGL)=33.306 | | E(DIHE)=9.511 E(IMPR)=18.212 E(VDW )=27.135 E(ELEC)=75.252 | | E(HARM)=0.000 E(CDIH)=2.519 E(NCS )=0.000 E(NOE )=4.612 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : -0.00963 0.01035 0.01207 ang. mom. [amu A/ps] : 129163.36148 -12898.70935 92087.08124 kin. ener. [Kcal/mol] : 0.10300 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-10207.826 E(kin)=3368.796 temperature=226.532 | | Etotal =-13576.622 grad(E)=25.517 E(BOND)=1409.608 E(ANGL)=1161.290 | | E(DIHE)=2271.303 E(IMPR)=338.310 E(VDW )=849.886 E(ELEC)=-19654.859 | | E(HARM)=0.000 E(CDIH)=17.892 E(NCS )=0.000 E(NOE )=29.950 | | E(COUP)=0.000 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 675020 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 675454 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-10676.366 E(kin)=3385.203 temperature=227.636 | | Etotal =-14061.568 grad(E)=24.133 E(BOND)=1365.104 E(ANGL)=1037.494 | | E(DIHE)=2263.239 E(IMPR)=240.335 E(VDW )=911.292 E(ELEC)=-19919.181 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=31.326 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-10510.814 E(kin)=3403.425 temperature=228.861 | | Etotal =-13914.239 grad(E)=24.491 E(BOND)=1394.534 E(ANGL)=1040.972 | | E(DIHE)=2266.037 E(IMPR)=265.425 E(VDW )=841.907 E(ELEC)=-19767.513 | | E(HARM)=0.000 E(CDIH)=15.373 E(NCS )=0.000 E(NOE )=29.027 | | 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)=145.384 E(kin)=37.541 temperature=2.524 | | Etotal =119.780 grad(E)=0.305 E(BOND)=21.760 E(ANGL)=36.125 | | E(DIHE)=6.047 E(IMPR)=19.002 E(VDW )=29.382 E(ELEC)=64.734 | | E(HARM)=0.000 E(CDIH)=2.985 E(NCS )=0.000 E(NOE )=3.499 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 676097 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 676652 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 677273 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-10812.973 E(kin)=3311.819 temperature=222.701 | | Etotal =-14124.792 grad(E)=24.103 E(BOND)=1384.893 E(ANGL)=1005.654 | | E(DIHE)=2261.748 E(IMPR)=250.626 E(VDW )=953.433 E(ELEC)=-20021.902 | | E(HARM)=0.000 E(CDIH)=14.550 E(NCS )=0.000 E(NOE )=26.205 | | 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)=-10765.290 E(kin)=3360.996 temperature=226.008 | | Etotal =-14126.286 grad(E)=24.069 E(BOND)=1375.927 E(ANGL)=994.301 | | E(DIHE)=2260.960 E(IMPR)=251.849 E(VDW )=938.847 E(ELEC)=-19991.600 | | E(HARM)=0.000 E(CDIH)=13.725 E(NCS )=0.000 E(NOE )=29.706 | | E(COUP)=0.000 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)=38.742 E(kin)=15.900 temperature=1.069 | | Etotal =33.380 grad(E)=0.157 E(BOND)=18.067 E(ANGL)=19.442 | | E(DIHE)=3.523 E(IMPR)=8.529 E(VDW )=12.972 E(ELEC)=26.279 | | E(HARM)=0.000 E(CDIH)=2.022 E(NCS )=0.000 E(NOE )=3.584 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-10638.052 E(kin)=3382.210 temperature=227.434 | | Etotal =-14020.262 grad(E)=24.280 E(BOND)=1385.231 E(ANGL)=1017.636 | | E(DIHE)=2263.498 E(IMPR)=258.637 E(VDW )=890.377 E(ELEC)=-19879.557 | | E(HARM)=0.000 E(CDIH)=14.549 E(NCS )=0.000 E(NOE )=29.367 | | E(COUP)=0.000 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)=165.856 E(kin)=35.793 temperature=2.407 | | Etotal =137.738 grad(E)=0.321 E(BOND)=22.057 E(ANGL)=37.230 | | E(DIHE)=5.562 E(IMPR)=16.217 E(VDW )=53.527 E(ELEC)=122.451 | | E(HARM)=0.000 E(CDIH)=2.679 E(NCS )=0.000 E(NOE )=3.558 | | 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 678065 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 678820 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 679591 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-10885.364 E(kin)=3305.354 temperature=222.266 | | Etotal =-14190.718 grad(E)=23.973 E(BOND)=1372.564 E(ANGL)=1009.093 | | E(DIHE)=2260.348 E(IMPR)=245.091 E(VDW )=935.058 E(ELEC)=-20060.612 | | E(HARM)=0.000 E(CDIH)=17.646 E(NCS )=0.000 E(NOE )=30.093 | | 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)=-10851.347 E(kin)=3354.779 temperature=225.590 | | Etotal =-14206.126 grad(E)=23.933 E(BOND)=1364.097 E(ANGL)=991.819 | | E(DIHE)=2262.742 E(IMPR)=256.444 E(VDW )=936.488 E(ELEC)=-20061.462 | | E(HARM)=0.000 E(CDIH)=14.369 E(NCS )=0.000 E(NOE )=29.379 | | E(COUP)=0.000 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)=28.443 E(kin)=23.361 temperature=1.571 | | Etotal =33.262 grad(E)=0.172 E(BOND)=19.379 E(ANGL)=13.832 | | E(DIHE)=6.942 E(IMPR)=8.889 E(VDW )=13.944 E(ELEC)=26.529 | | E(HARM)=0.000 E(CDIH)=3.103 E(NCS )=0.000 E(NOE )=5.358 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-10709.150 E(kin)=3373.067 temperature=226.820 | | Etotal =-14082.217 grad(E)=24.164 E(BOND)=1378.186 E(ANGL)=1009.030 | | E(DIHE)=2263.246 E(IMPR)=257.906 E(VDW )=905.747 E(ELEC)=-19940.192 | | E(HARM)=0.000 E(CDIH)=14.489 E(NCS )=0.000 E(NOE )=29.371 | | E(COUP)=0.000 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)=169.465 E(kin)=34.687 temperature=2.333 | | Etotal =143.852 grad(E)=0.325 E(BOND)=23.426 E(ANGL)=33.704 | | E(DIHE)=6.067 E(IMPR)=14.239 E(VDW )=49.471 E(ELEC)=132.605 | | E(HARM)=0.000 E(CDIH)=2.829 E(NCS )=0.000 E(NOE )=4.244 | | E(COUP)=0.000 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 680564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 681554 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682458 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-10847.384 E(kin)=3327.828 temperature=223.778 | | Etotal =-14175.212 grad(E)=23.750 E(BOND)=1373.292 E(ANGL)=997.295 | | E(DIHE)=2249.860 E(IMPR)=265.019 E(VDW )=944.411 E(ELEC)=-20044.508 | | E(HARM)=0.000 E(CDIH)=11.099 E(NCS )=0.000 E(NOE )=28.319 | | 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)=-10837.675 E(kin)=3341.221 temperature=224.678 | | Etotal =-14178.896 grad(E)=23.914 E(BOND)=1372.741 E(ANGL)=994.976 | | E(DIHE)=2258.125 E(IMPR)=251.395 E(VDW )=950.123 E(ELEC)=-20050.637 | | E(HARM)=0.000 E(CDIH)=13.371 E(NCS )=0.000 E(NOE )=31.008 | | 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)=18.140 E(kin)=27.506 temperature=1.850 | | Etotal =26.871 grad(E)=0.215 E(BOND)=13.912 E(ANGL)=16.274 | | E(DIHE)=5.842 E(IMPR)=8.903 E(VDW )=8.115 E(ELEC)=25.481 | | E(HARM)=0.000 E(CDIH)=1.797 E(NCS )=0.000 E(NOE )=4.776 | | E(COUP)=0.000 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)=-10741.281 E(kin)=3365.105 temperature=226.284 | | Etotal =-14106.387 grad(E)=24.101 E(BOND)=1376.825 E(ANGL)=1005.517 | | E(DIHE)=2261.966 E(IMPR)=256.278 E(VDW )=916.841 E(ELEC)=-19967.803 | | E(HARM)=0.000 E(CDIH)=14.209 E(NCS )=0.000 E(NOE )=29.780 | | E(COUP)=0.000 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)=157.221 E(kin)=35.801 temperature=2.407 | | Etotal =132.110 grad(E)=0.320 E(BOND)=21.576 E(ANGL)=30.906 | | E(DIHE)=6.408 E(IMPR)=13.410 E(VDW )=47.130 E(ELEC)=125.050 | | E(HARM)=0.000 E(CDIH)=2.654 E(NCS )=0.000 E(NOE )=4.440 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : 0.00436 0.03277 -0.06555 ang. mom. [amu A/ps] : 77628.64975 -32056.55465 89866.42351 kin. ener. [Kcal/mol] : 1.60671 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-11189.857 E(kin)=2949.843 temperature=198.360 | | Etotal =-14139.700 grad(E)=23.932 E(BOND)=1353.269 E(ANGL)=1034.424 | | E(DIHE)=2249.860 E(IMPR)=283.425 E(VDW )=944.411 E(ELEC)=-20044.508 | | E(HARM)=0.000 E(CDIH)=11.099 E(NCS )=0.000 E(NOE )=28.319 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 682550 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 682680 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-11583.864 E(kin)=2990.717 temperature=201.109 | | Etotal =-14574.580 grad(E)=22.648 E(BOND)=1284.008 E(ANGL)=942.953 | | E(DIHE)=2258.902 E(IMPR)=222.181 E(VDW )=929.221 E(ELEC)=-20260.141 | | E(HARM)=0.000 E(CDIH)=17.867 E(NCS )=0.000 E(NOE )=30.428 | | 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)=-11434.889 E(kin)=3022.355 temperature=203.236 | | Etotal =-14457.244 grad(E)=23.024 E(BOND)=1297.443 E(ANGL)=945.291 | | E(DIHE)=2258.070 E(IMPR)=230.306 E(VDW )=918.974 E(ELEC)=-20153.075 | | E(HARM)=0.000 E(CDIH)=15.435 E(NCS )=0.000 E(NOE )=30.311 | | E(COUP)=0.000 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)=120.579 E(kin)=35.242 temperature=2.370 | | Etotal =100.671 grad(E)=0.274 E(BOND)=21.215 E(ANGL)=22.505 | | E(DIHE)=4.555 E(IMPR)=12.309 E(VDW )=17.916 E(ELEC)=62.319 | | E(HARM)=0.000 E(CDIH)=1.927 E(NCS )=0.000 E(NOE )=3.907 | | E(COUP)=0.000 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 683038 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683111 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 683805 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-11724.313 E(kin)=3000.239 temperature=201.749 | | Etotal =-14724.551 grad(E)=22.458 E(BOND)=1275.830 E(ANGL)=899.822 | | E(DIHE)=2266.179 E(IMPR)=216.301 E(VDW )=1023.227 E(ELEC)=-20452.465 | | E(HARM)=0.000 E(CDIH)=12.847 E(NCS )=0.000 E(NOE )=33.707 | | 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)=-11656.245 E(kin)=2992.398 temperature=201.222 | | Etotal =-14648.643 grad(E)=22.550 E(BOND)=1271.920 E(ANGL)=906.070 | | E(DIHE)=2264.598 E(IMPR)=229.191 E(VDW )=944.159 E(ELEC)=-20309.991 | | E(HARM)=0.000 E(CDIH)=14.271 E(NCS )=0.000 E(NOE )=31.139 | | E(COUP)=0.000 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)=32.572 E(kin)=23.207 temperature=1.561 | | Etotal =37.760 grad(E)=0.150 E(BOND)=15.780 E(ANGL)=12.958 | | E(DIHE)=6.957 E(IMPR)=11.545 E(VDW )=38.268 E(ELEC)=60.462 | | E(HARM)=0.000 E(CDIH)=1.731 E(NCS )=0.000 E(NOE )=4.150 | | E(COUP)=0.000 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)=-11545.567 E(kin)=3007.376 temperature=202.229 | | Etotal =-14552.944 grad(E)=22.787 E(BOND)=1284.682 E(ANGL)=925.681 | | E(DIHE)=2261.334 E(IMPR)=229.748 E(VDW )=931.567 E(ELEC)=-20231.533 | | E(HARM)=0.000 E(CDIH)=14.853 E(NCS )=0.000 E(NOE )=30.725 | | 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 100 steps ----------------------- | E(kin)+E(total)=141.597 E(kin)=33.386 temperature=2.245 | | Etotal =122.224 grad(E)=0.324 E(BOND)=22.636 E(ANGL)=26.866 | | E(DIHE)=6.725 E(IMPR)=11.946 E(VDW )=32.424 E(ELEC)=99.626 | | E(HARM)=0.000 E(CDIH)=1.922 E(NCS )=0.000 E(NOE )=4.052 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 684194 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 684719 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-11723.395 E(kin)=2995.018 temperature=201.398 | | Etotal =-14718.413 grad(E)=22.351 E(BOND)=1253.946 E(ANGL)=880.687 | | E(DIHE)=2262.909 E(IMPR)=237.390 E(VDW )=1059.473 E(ELEC)=-20452.129 | | E(HARM)=0.000 E(CDIH)=10.028 E(NCS )=0.000 E(NOE )=29.283 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-11741.249 E(kin)=2973.603 temperature=199.958 | | Etotal =-14714.852 grad(E)=22.338 E(BOND)=1265.647 E(ANGL)=892.077 | | E(DIHE)=2263.255 E(IMPR)=227.451 E(VDW )=1027.117 E(ELEC)=-20432.558 | | E(HARM)=0.000 E(CDIH)=14.146 E(NCS )=0.000 E(NOE )=28.012 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.577 E(kin)=19.658 temperature=1.322 | | Etotal =21.242 grad(E)=0.153 E(BOND)=17.592 E(ANGL)=11.196 | | E(DIHE)=5.602 E(IMPR)=9.359 E(VDW )=14.036 E(ELEC)=21.994 | | E(HARM)=0.000 E(CDIH)=2.380 E(NCS )=0.000 E(NOE )=2.501 | | E(COUP)=0.000 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)=-11610.794 E(kin)=2996.119 temperature=201.472 | | Etotal =-14606.913 grad(E)=22.637 E(BOND)=1278.337 E(ANGL)=914.479 | | E(DIHE)=2261.974 E(IMPR)=228.983 E(VDW )=963.417 E(ELEC)=-20298.541 | | E(HARM)=0.000 E(CDIH)=14.618 E(NCS )=0.000 E(NOE )=29.821 | | E(COUP)=0.000 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)=148.030 E(kin)=33.547 temperature=2.256 | | Etotal =126.234 grad(E)=0.350 E(BOND)=22.919 E(ANGL)=27.819 | | E(DIHE)=6.437 E(IMPR)=11.203 E(VDW )=52.871 E(ELEC)=125.532 | | E(HARM)=0.000 E(CDIH)=2.112 E(NCS )=0.000 E(NOE )=3.830 | | E(COUP)=0.000 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 685123 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 685364 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686187 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-11783.032 E(kin)=2935.862 temperature=197.420 | | Etotal =-14718.894 grad(E)=22.552 E(BOND)=1256.574 E(ANGL)=931.036 | | E(DIHE)=2260.866 E(IMPR)=233.325 E(VDW )=1034.730 E(ELEC)=-20476.068 | | E(HARM)=0.000 E(CDIH)=11.243 E(NCS )=0.000 E(NOE )=29.400 | | E(COUP)=0.000 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)=-11760.527 E(kin)=2980.605 temperature=200.429 | | Etotal =-14741.132 grad(E)=22.290 E(BOND)=1263.797 E(ANGL)=896.503 | | E(DIHE)=2257.867 E(IMPR)=233.380 E(VDW )=1024.000 E(ELEC)=-20460.237 | | E(HARM)=0.000 E(CDIH)=12.212 E(NCS )=0.000 E(NOE )=31.344 | | E(COUP)=0.000 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)=24.391 E(kin)=19.591 temperature=1.317 | | Etotal =28.663 grad(E)=0.206 E(BOND)=18.930 E(ANGL)=17.652 | | E(DIHE)=5.032 E(IMPR)=8.885 E(VDW )=26.963 E(ELEC)=11.863 | | E(HARM)=0.000 E(CDIH)=2.329 E(NCS )=0.000 E(NOE )=2.109 | | E(COUP)=0.000 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)=-11648.228 E(kin)=2992.240 temperature=201.211 | | Etotal =-14640.468 grad(E)=22.551 E(BOND)=1274.702 E(ANGL)=909.985 | | E(DIHE)=2260.948 E(IMPR)=230.082 E(VDW )=978.563 E(ELEC)=-20338.965 | | E(HARM)=0.000 E(CDIH)=14.016 E(NCS )=0.000 E(NOE )=30.202 | | 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 200 steps ----------------------- | E(kin)+E(total)=144.177 E(kin)=31.386 temperature=2.111 | | Etotal =124.637 grad(E)=0.354 E(BOND)=22.873 E(ANGL)=26.812 | | E(DIHE)=6.369 E(IMPR)=10.840 E(VDW )=54.465 E(ELEC)=129.446 | | E(HARM)=0.000 E(CDIH)=2.405 E(NCS )=0.000 E(NOE )=3.542 | | E(COUP)=0.000 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] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : -0.01350 0.02430 -0.00099 ang. mom. [amu A/ps] : -65226.88871 115592.68136 64469.85928 kin. ener. [Kcal/mol] : 0.23069 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-12105.488 E(kin)=2585.929 temperature=173.889 | | Etotal =-14691.417 grad(E)=22.649 E(BOND)=1238.857 E(ANGL)=967.547 | | E(DIHE)=2260.866 E(IMPR)=242.008 E(VDW )=1034.730 E(ELEC)=-20476.068 | | E(HARM)=0.000 E(CDIH)=11.243 E(NCS )=0.000 E(NOE )=29.400 | | E(COUP)=0.000 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 686407 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 686580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-12534.358 E(kin)=2637.530 temperature=177.359 | | Etotal =-15171.888 grad(E)=21.353 E(BOND)=1164.628 E(ANGL)=816.732 | | E(DIHE)=2259.092 E(IMPR)=228.006 E(VDW )=1061.952 E(ELEC)=-20748.366 | | E(HARM)=0.000 E(CDIH)=10.327 E(NCS )=0.000 E(NOE )=35.741 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12357.841 E(kin)=2655.792 temperature=178.587 | | Etotal =-15013.633 grad(E)=21.766 E(BOND)=1200.928 E(ANGL)=848.435 | | E(DIHE)=2257.328 E(IMPR)=231.478 E(VDW )=1042.479 E(ELEC)=-20635.627 | | E(HARM)=0.000 E(CDIH)=11.194 E(NCS )=0.000 E(NOE )=30.152 | | 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)=131.521 E(kin)=26.178 temperature=1.760 | | Etotal =115.773 grad(E)=0.351 E(BOND)=43.071 E(ANGL)=33.151 | | E(DIHE)=4.244 E(IMPR)=6.588 E(VDW )=21.048 E(ELEC)=86.323 | | E(HARM)=0.000 E(CDIH)=1.878 E(NCS )=0.000 E(NOE )=2.331 | | E(COUP)=0.000 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 686916 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687234 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 687446 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-12608.852 E(kin)=2608.283 temperature=175.392 | | Etotal =-15217.135 grad(E)=21.076 E(BOND)=1190.999 E(ANGL)=831.896 | | E(DIHE)=2281.677 E(IMPR)=217.989 E(VDW )=1133.734 E(ELEC)=-20914.789 | | E(HARM)=0.000 E(CDIH)=13.206 E(NCS )=0.000 E(NOE )=28.153 | | E(COUP)=0.000 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)=-12578.266 E(kin)=2610.361 temperature=175.532 | | Etotal =-15188.627 grad(E)=21.306 E(BOND)=1182.792 E(ANGL)=825.791 | | E(DIHE)=2266.668 E(IMPR)=222.263 E(VDW )=1085.194 E(ELEC)=-20812.804 | | E(HARM)=0.000 E(CDIH)=13.570 E(NCS )=0.000 E(NOE )=27.898 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=20.269 E(kin)=16.355 temperature=1.100 | | Etotal =24.413 grad(E)=0.239 E(BOND)=29.351 E(ANGL)=13.604 | | E(DIHE)=8.658 E(IMPR)=8.075 E(VDW )=20.463 E(ELEC)=51.603 | | E(HARM)=0.000 E(CDIH)=1.938 E(NCS )=0.000 E(NOE )=3.237 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-12468.054 E(kin)=2633.076 temperature=177.059 | | Etotal =-15101.130 grad(E)=21.536 E(BOND)=1191.860 E(ANGL)=837.113 | | E(DIHE)=2261.998 E(IMPR)=226.870 E(VDW )=1063.837 E(ELEC)=-20724.215 | | E(HARM)=0.000 E(CDIH)=12.382 E(NCS )=0.000 E(NOE )=29.025 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=144.917 E(kin)=31.502 temperature=2.118 | | Etotal =121.059 grad(E)=0.378 E(BOND)=37.954 E(ANGL)=27.752 | | E(DIHE)=8.264 E(IMPR)=8.691 E(VDW )=29.783 E(ELEC)=113.601 | | E(HARM)=0.000 E(CDIH)=2.248 E(NCS )=0.000 E(NOE )=3.037 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 687976 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 688504 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-12644.975 E(kin)=2613.548 temperature=175.746 | | Etotal =-15258.523 grad(E)=21.174 E(BOND)=1201.226 E(ANGL)=832.392 | | E(DIHE)=2266.750 E(IMPR)=211.817 E(VDW )=1103.785 E(ELEC)=-20911.734 | | E(HARM)=0.000 E(CDIH)=14.115 E(NCS )=0.000 E(NOE )=23.127 | | E(COUP)=0.000 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)=-12613.585 E(kin)=2607.685 temperature=175.352 | | Etotal =-15221.271 grad(E)=21.233 E(BOND)=1181.817 E(ANGL)=822.554 | | E(DIHE)=2267.706 E(IMPR)=219.544 E(VDW )=1084.400 E(ELEC)=-20841.272 | | E(HARM)=0.000 E(CDIH)=13.293 E(NCS )=0.000 E(NOE )=30.687 | | 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 50 steps ----------------------- | E(kin)+E(total)=12.578 E(kin)=22.519 temperature=1.514 | | Etotal =26.945 grad(E)=0.223 E(BOND)=27.872 E(ANGL)=17.804 | | E(DIHE)=7.061 E(IMPR)=8.807 E(VDW )=27.787 E(ELEC)=45.836 | | E(HARM)=0.000 E(CDIH)=1.815 E(NCS )=0.000 E(NOE )=4.219 | | E(COUP)=0.000 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)=-12516.564 E(kin)=2624.613 temperature=176.490 | | Etotal =-15141.177 grad(E)=21.435 E(BOND)=1188.512 E(ANGL)=832.260 | | E(DIHE)=2263.901 E(IMPR)=224.428 E(VDW )=1070.691 E(ELEC)=-20763.234 | | E(HARM)=0.000 E(CDIH)=12.686 E(NCS )=0.000 E(NOE )=29.579 | | 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 150 steps ----------------------- | E(kin)+E(total)=136.967 E(kin)=31.207 temperature=2.098 | | Etotal =114.977 grad(E)=0.364 E(BOND)=35.238 E(ANGL)=25.811 | | E(DIHE)=8.330 E(IMPR)=9.388 E(VDW )=30.703 E(ELEC)=111.125 | | E(HARM)=0.000 E(CDIH)=2.156 E(NCS )=0.000 E(NOE )=3.563 | | E(COUP)=0.000 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 688998 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689564 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690079 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-12639.817 E(kin)=2594.378 temperature=174.457 | | Etotal =-15234.195 grad(E)=21.339 E(BOND)=1216.038 E(ANGL)=841.984 | | E(DIHE)=2259.239 E(IMPR)=210.320 E(VDW )=1058.693 E(ELEC)=-20861.577 | | E(HARM)=0.000 E(CDIH)=10.733 E(NCS )=0.000 E(NOE )=30.374 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-12656.998 E(kin)=2601.576 temperature=174.941 | | Etotal =-15258.574 grad(E)=21.127 E(BOND)=1176.361 E(ANGL)=813.872 | | E(DIHE)=2261.691 E(IMPR)=211.762 E(VDW )=1081.567 E(ELEC)=-20845.552 | | E(HARM)=0.000 E(CDIH)=13.607 E(NCS )=0.000 E(NOE )=28.118 | | E(COUP)=0.000 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)=11.333 E(kin)=14.135 temperature=0.951 | | Etotal =17.826 grad(E)=0.136 E(BOND)=25.507 E(ANGL)=10.619 | | E(DIHE)=3.753 E(IMPR)=5.790 E(VDW )=9.758 E(ELEC)=32.812 | | E(HARM)=0.000 E(CDIH)=1.929 E(NCS )=0.000 E(NOE )=3.634 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-12551.673 E(kin)=2618.854 temperature=176.103 | | Etotal =-15170.526 grad(E)=21.358 E(BOND)=1185.474 E(ANGL)=827.663 | | E(DIHE)=2263.348 E(IMPR)=221.262 E(VDW )=1073.410 E(ELEC)=-20783.814 | | E(HARM)=0.000 E(CDIH)=12.916 E(NCS )=0.000 E(NOE )=29.214 | | 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 200 steps ----------------------- | E(kin)+E(total)=133.416 E(kin)=29.663 temperature=1.995 | | Etotal =112.154 grad(E)=0.349 E(BOND)=33.491 E(ANGL)=24.316 | | E(DIHE)=7.515 E(IMPR)=10.226 E(VDW )=27.441 E(ELEC)=103.929 | | E(HARM)=0.000 E(CDIH)=2.139 E(NCS )=0.000 E(NOE )=3.637 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : 0.04147 -0.00492 -0.00950 ang. mom. [amu A/ps] : 195836.55813 17259.81490-108958.24284 kin. ener. [Kcal/mol] : 0.54685 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-12915.068 E(kin)=2288.320 temperature=153.877 | | Etotal =-15203.388 grad(E)=21.487 E(BOND)=1207.234 E(ANGL)=874.203 | | E(DIHE)=2259.239 E(IMPR)=217.713 E(VDW )=1058.693 E(ELEC)=-20861.577 | | E(HARM)=0.000 E(CDIH)=10.733 E(NCS )=0.000 E(NOE )=30.374 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690199 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689994 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-13442.348 E(kin)=2247.692 temperature=151.144 | | Etotal =-15690.040 grad(E)=19.713 E(BOND)=1133.810 E(ANGL)=734.962 | | E(DIHE)=2254.867 E(IMPR)=200.943 E(VDW )=1233.556 E(ELEC)=-21287.571 | | E(HARM)=0.000 E(CDIH)=13.570 E(NCS )=0.000 E(NOE )=25.824 | | E(COUP)=0.000 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)=-13237.523 E(kin)=2293.793 temperature=154.245 | | Etotal =-15531.316 grad(E)=20.209 E(BOND)=1125.908 E(ANGL)=758.454 | | E(DIHE)=2256.641 E(IMPR)=203.825 E(VDW )=1124.688 E(ELEC)=-21042.965 | | E(HARM)=0.000 E(CDIH)=12.911 E(NCS )=0.000 E(NOE )=29.223 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=153.786 E(kin)=30.792 temperature=2.071 | | Etotal =130.399 grad(E)=0.434 E(BOND)=35.867 E(ANGL)=31.953 | | E(DIHE)=4.276 E(IMPR)=7.364 E(VDW )=52.834 E(ELEC)=144.001 | | E(HARM)=0.000 E(CDIH)=1.486 E(NCS )=0.000 E(NOE )=5.045 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 690231 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690286 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-13462.598 E(kin)=2261.611 temperature=152.081 | | Etotal =-15724.209 grad(E)=19.449 E(BOND)=1119.463 E(ANGL)=726.801 | | E(DIHE)=2268.711 E(IMPR)=204.006 E(VDW )=1215.724 E(ELEC)=-21293.698 | | E(HARM)=0.000 E(CDIH)=11.564 E(NCS )=0.000 E(NOE )=23.219 | | E(COUP)=0.000 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)=-13455.685 E(kin)=2233.032 temperature=150.159 | | Etotal =-15688.717 grad(E)=19.763 E(BOND)=1107.561 E(ANGL)=733.658 | | E(DIHE)=2262.221 E(IMPR)=201.056 E(VDW )=1234.779 E(ELEC)=-21265.938 | | E(HARM)=0.000 E(CDIH)=12.536 E(NCS )=0.000 E(NOE )=25.410 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.880 E(kin)=15.781 temperature=1.061 | | Etotal =19.044 grad(E)=0.226 E(BOND)=36.316 E(ANGL)=16.478 | | E(DIHE)=5.814 E(IMPR)=8.901 E(VDW )=16.583 E(ELEC)=32.182 | | E(HARM)=0.000 E(CDIH)=1.429 E(NCS )=0.000 E(NOE )=3.278 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-13346.604 E(kin)=2263.412 temperature=152.202 | | Etotal =-15610.017 grad(E)=19.986 E(BOND)=1116.735 E(ANGL)=746.056 | | E(DIHE)=2259.431 E(IMPR)=202.440 E(VDW )=1179.733 E(ELEC)=-21154.452 | | E(HARM)=0.000 E(CDIH)=12.723 E(NCS )=0.000 E(NOE )=27.316 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=154.217 E(kin)=39.007 temperature=2.623 | | Etotal =121.972 grad(E)=0.411 E(BOND)=37.240 E(ANGL)=28.284 | | E(DIHE)=5.816 E(IMPR)=8.285 E(VDW )=67.551 E(ELEC)=152.693 | | E(HARM)=0.000 E(CDIH)=1.470 E(NCS )=0.000 E(NOE )=4.662 | | 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 690086 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689804 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 689886 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-13439.152 E(kin)=2262.699 temperature=152.154 | | Etotal =-15701.851 grad(E)=19.620 E(BOND)=1090.662 E(ANGL)=721.214 | | E(DIHE)=2262.158 E(IMPR)=196.101 E(VDW )=1174.473 E(ELEC)=-21192.595 | | E(HARM)=0.000 E(CDIH)=9.235 E(NCS )=0.000 E(NOE )=36.901 | | 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)=-13450.735 E(kin)=2228.178 temperature=149.832 | | Etotal =-15678.913 grad(E)=19.731 E(BOND)=1105.326 E(ANGL)=733.365 | | E(DIHE)=2261.306 E(IMPR)=208.302 E(VDW )=1187.481 E(ELEC)=-21213.968 | | E(HARM)=0.000 E(CDIH)=10.080 E(NCS )=0.000 E(NOE )=29.194 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=10.291 E(kin)=14.846 temperature=0.998 | | Etotal =17.409 grad(E)=0.220 E(BOND)=37.202 E(ANGL)=12.955 | | E(DIHE)=4.637 E(IMPR)=10.346 E(VDW )=17.622 E(ELEC)=35.474 | | E(HARM)=0.000 E(CDIH)=1.425 E(NCS )=0.000 E(NOE )=4.686 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 150 steps ----------------------------- | E(kin)+E(total)=-13381.314 E(kin)=2251.668 temperature=151.412 | | Etotal =-15632.982 grad(E)=19.901 E(BOND)=1112.932 E(ANGL)=741.826 | | E(DIHE)=2260.056 E(IMPR)=204.394 E(VDW )=1182.316 E(ELEC)=-21174.290 | | E(HARM)=0.000 E(CDIH)=11.842 E(NCS )=0.000 E(NOE )=27.942 | | 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 150 steps ----------------------- | E(kin)+E(total)=135.278 E(kin)=36.929 temperature=2.483 | | Etotal =105.233 grad(E)=0.379 E(BOND)=37.614 E(ANGL)=25.001 | | E(DIHE)=5.523 E(IMPR)=9.438 E(VDW )=56.205 E(ELEC)=129.422 | | E(HARM)=0.000 E(CDIH)=1.915 E(NCS )=0.000 E(NOE )=4.753 | | 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 690338 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690563 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-13512.199 E(kin)=2243.009 temperature=150.830 | | Etotal =-15755.209 grad(E)=19.571 E(BOND)=1066.738 E(ANGL)=732.423 | | E(DIHE)=2263.808 E(IMPR)=182.208 E(VDW )=1213.106 E(ELEC)=-21249.589 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=23.943 | | E(COUP)=0.000 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)=-13490.354 E(kin)=2239.270 temperature=150.578 | | Etotal =-15729.624 grad(E)=19.661 E(BOND)=1098.245 E(ANGL)=732.317 | | E(DIHE)=2260.626 E(IMPR)=198.297 E(VDW )=1175.815 E(ELEC)=-21234.331 | | E(HARM)=0.000 E(CDIH)=11.479 E(NCS )=0.000 E(NOE )=27.928 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=21.867 E(kin)=12.492 temperature=0.840 | | Etotal =19.815 grad(E)=0.112 E(BOND)=36.167 E(ANGL)=9.007 | | E(DIHE)=2.863 E(IMPR)=5.682 E(VDW )=18.624 E(ELEC)=46.187 | | E(HARM)=0.000 E(CDIH)=1.602 E(NCS )=0.000 E(NOE )=3.142 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-13408.574 E(kin)=2248.568 temperature=151.203 | | Etotal =-15657.143 grad(E)=19.841 E(BOND)=1109.260 E(ANGL)=739.448 | | E(DIHE)=2260.198 E(IMPR)=202.870 E(VDW )=1180.691 E(ELEC)=-21189.300 | | E(HARM)=0.000 E(CDIH)=11.751 E(NCS )=0.000 E(NOE )=27.939 | | 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 200 steps ----------------------- | E(kin)+E(total)=126.783 E(kin)=33.025 temperature=2.221 | | Etotal =100.771 grad(E)=0.348 E(BOND)=37.796 E(ANGL)=22.495 | | E(DIHE)=4.999 E(IMPR)=9.047 E(VDW )=49.637 E(ELEC)=117.353 | | E(HARM)=0.000 E(CDIH)=1.849 E(NCS )=0.000 E(NOE )=4.406 | | E(COUP)=0.000 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] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : -0.00046 -0.00939 -0.02068 ang. mom. [amu A/ps] : -94838.06858 -7307.36180 -93255.39866 kin. ener. [Kcal/mol] : 0.15379 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-13890.946 E(kin)=1831.553 temperature=123.162 | | Etotal =-15722.499 grad(E)=19.749 E(BOND)=1066.738 E(ANGL)=761.149 | | E(DIHE)=2263.808 E(IMPR)=186.192 E(VDW )=1213.106 E(ELEC)=-21249.589 | | E(HARM)=0.000 E(CDIH)=12.155 E(NCS )=0.000 E(NOE )=23.943 | | E(COUP)=0.000 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 690699 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 690580 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-14226.001 E(kin)=1885.535 temperature=126.792 | | Etotal =-16111.536 grad(E)=18.157 E(BOND)=1001.796 E(ANGL)=642.294 | | E(DIHE)=2260.080 E(IMPR)=174.732 E(VDW )=1182.864 E(ELEC)=-21420.075 | | E(HARM)=0.000 E(CDIH)=10.185 E(NCS )=0.000 E(NOE )=36.589 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14087.938 E(kin)=1900.346 temperature=127.787 | | Etotal =-15988.284 grad(E)=18.535 E(BOND)=1037.881 E(ANGL)=663.057 | | E(DIHE)=2259.036 E(IMPR)=189.031 E(VDW )=1179.681 E(ELEC)=-21357.348 | | E(HARM)=0.000 E(CDIH)=13.262 E(NCS )=0.000 E(NOE )=27.116 | | E(COUP)=0.000 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)=108.527 E(kin)=21.451 temperature=1.442 | | Etotal =97.602 grad(E)=0.318 E(BOND)=22.408 E(ANGL)=24.362 | | E(DIHE)=2.239 E(IMPR)=6.280 E(VDW )=33.655 E(ELEC)=36.575 | | E(HARM)=0.000 E(CDIH)=1.400 E(NCS )=0.000 E(NOE )=3.802 | | 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 690758 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 691166 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-14338.199 E(kin)=1872.246 temperature=125.898 | | Etotal =-16210.445 grad(E)=17.700 E(BOND)=1028.362 E(ANGL)=635.971 | | E(DIHE)=2256.508 E(IMPR)=186.711 E(VDW )=1336.392 E(ELEC)=-21696.384 | | E(HARM)=0.000 E(CDIH)=15.304 E(NCS )=0.000 E(NOE )=26.690 | | E(COUP)=0.000 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)=-14284.383 E(kin)=1871.881 temperature=125.873 | | Etotal =-16156.264 grad(E)=18.076 E(BOND)=1025.556 E(ANGL)=643.843 | | E(DIHE)=2255.978 E(IMPR)=181.396 E(VDW )=1253.553 E(ELEC)=-21558.414 | | E(HARM)=0.000 E(CDIH)=11.928 E(NCS )=0.000 E(NOE )=29.897 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=32.929 E(kin)=16.408 temperature=1.103 | | Etotal =36.262 grad(E)=0.265 E(BOND)=15.071 E(ANGL)=15.837 | | E(DIHE)=2.759 E(IMPR)=5.885 E(VDW )=52.427 E(ELEC)=77.214 | | E(HARM)=0.000 E(CDIH)=2.030 E(NCS )=0.000 E(NOE )=4.596 | | E(COUP)=0.000 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)=-14186.161 E(kin)=1886.114 temperature=126.830 | | Etotal =-16072.274 grad(E)=18.306 E(BOND)=1031.718 E(ANGL)=653.450 | | E(DIHE)=2257.507 E(IMPR)=185.213 E(VDW )=1216.617 E(ELEC)=-21457.881 | | E(HARM)=0.000 E(CDIH)=12.595 E(NCS )=0.000 E(NOE )=28.507 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=126.802 E(kin)=23.817 temperature=1.602 | | Etotal =111.691 grad(E)=0.372 E(BOND)=20.065 E(ANGL)=22.682 | | E(DIHE)=2.941 E(IMPR)=7.184 E(VDW )=57.488 E(ELEC)=117.289 | | E(HARM)=0.000 E(CDIH)=1.867 E(NCS )=0.000 E(NOE )=4.441 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 691714 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 692340 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-14330.298 E(kin)=1859.321 temperature=125.029 | | Etotal =-16189.619 grad(E)=17.944 E(BOND)=1022.911 E(ANGL)=660.061 | | E(DIHE)=2254.412 E(IMPR)=184.170 E(VDW )=1287.249 E(ELEC)=-21635.399 | | E(HARM)=0.000 E(CDIH)=14.447 E(NCS )=0.000 E(NOE )=22.531 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14335.669 E(kin)=1857.950 temperature=124.937 | | Etotal =-16193.619 grad(E)=18.014 E(BOND)=1025.551 E(ANGL)=643.092 | | E(DIHE)=2250.150 E(IMPR)=185.451 E(VDW )=1332.934 E(ELEC)=-21671.944 | | E(HARM)=0.000 E(CDIH)=13.003 E(NCS )=0.000 E(NOE )=28.144 | | E(COUP)=0.000 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)=6.691 E(kin)=13.770 temperature=0.926 | | Etotal =15.752 grad(E)=0.230 E(BOND)=13.580 E(ANGL)=13.286 | | E(DIHE)=3.135 E(IMPR)=5.482 E(VDW )=17.755 E(ELEC)=26.910 | | E(HARM)=0.000 E(CDIH)=1.305 E(NCS )=0.000 E(NOE )=4.543 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-14235.997 E(kin)=1876.726 temperature=126.199 | | Etotal =-16112.722 grad(E)=18.208 E(BOND)=1029.663 E(ANGL)=649.997 | | E(DIHE)=2255.055 E(IMPR)=185.292 E(VDW )=1255.389 E(ELEC)=-21529.236 | | E(HARM)=0.000 E(CDIH)=12.731 E(NCS )=0.000 E(NOE )=28.386 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 150 steps ----------------------- | E(kin)+E(total)=125.305 E(kin)=24.852 temperature=1.671 | | Etotal =108.034 grad(E)=0.359 E(BOND)=18.393 E(ANGL)=20.632 | | E(DIHE)=4.590 E(IMPR)=6.666 E(VDW )=72.904 E(ELEC)=139.984 | | E(HARM)=0.000 E(CDIH)=1.711 E(NCS )=0.000 E(NOE )=4.479 | | 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 692567 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693062 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 693707 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-14309.094 E(kin)=1859.498 temperature=125.041 | | Etotal =-16168.592 grad(E)=18.136 E(BOND)=1035.888 E(ANGL)=665.825 | | E(DIHE)=2263.389 E(IMPR)=175.686 E(VDW )=1313.087 E(ELEC)=-21664.818 | | E(HARM)=0.000 E(CDIH)=12.824 E(NCS )=0.000 E(NOE )=29.527 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-14327.546 E(kin)=1856.526 temperature=124.841 | | Etotal =-16184.072 grad(E)=18.036 E(BOND)=1027.375 E(ANGL)=643.198 | | E(DIHE)=2253.476 E(IMPR)=177.951 E(VDW )=1295.082 E(ELEC)=-21623.723 | | E(HARM)=0.000 E(CDIH)=13.487 E(NCS )=0.000 E(NOE )=29.082 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=7.492 E(kin)=14.069 temperature=0.946 | | Etotal =16.877 grad(E)=0.206 E(BOND)=16.570 E(ANGL)=14.250 | | E(DIHE)=4.551 E(IMPR)=5.663 E(VDW )=10.726 E(ELEC)=21.445 | | E(HARM)=0.000 E(CDIH)=1.610 E(NCS )=0.000 E(NOE )=2.251 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-14258.884 E(kin)=1871.676 temperature=125.860 | | Etotal =-16130.560 grad(E)=18.165 E(BOND)=1029.091 E(ANGL)=648.297 | | E(DIHE)=2254.660 E(IMPR)=183.457 E(VDW )=1265.312 E(ELEC)=-21552.857 | | E(HARM)=0.000 E(CDIH)=12.920 E(NCS )=0.000 E(NOE )=28.560 | | 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 200 steps ----------------------- | E(kin)+E(total)=115.592 E(kin)=24.274 temperature=1.632 | | Etotal =98.890 grad(E)=0.336 E(BOND)=17.982 E(ANGL)=19.460 | | E(DIHE)=4.631 E(IMPR)=7.173 E(VDW )=65.654 E(ELEC)=128.396 | | E(HARM)=0.000 E(CDIH)=1.718 E(NCS )=0.000 E(NOE )=4.050 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : -0.00892 0.02616 0.00621 ang. mom. [amu A/ps] : 11560.19533 -25165.52187 -70818.04833 kin. ener. [Kcal/mol] : 0.23919 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-14645.263 E(kin)=1499.715 temperature=100.847 | | Etotal =-16144.978 grad(E)=18.244 E(BOND)=1035.888 E(ANGL)=689.439 | | E(DIHE)=2263.389 E(IMPR)=175.686 E(VDW )=1313.087 E(ELEC)=-21664.818 | | E(HARM)=0.000 E(CDIH)=12.824 E(NCS )=0.000 E(NOE )=29.527 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693699 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15098.357 E(kin)=1512.072 temperature=101.678 | | Etotal =-16610.428 grad(E)=16.327 E(BOND)=944.143 E(ANGL)=585.243 | | E(DIHE)=2246.034 E(IMPR)=157.857 E(VDW )=1329.404 E(ELEC)=-21908.644 | | E(HARM)=0.000 E(CDIH)=12.336 E(NCS )=0.000 E(NOE )=23.198 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-14923.442 E(kin)=1542.247 temperature=103.707 | | Etotal =-16465.689 grad(E)=16.752 E(BOND)=960.093 E(ANGL)=593.454 | | E(DIHE)=2250.638 E(IMPR)=167.503 E(VDW )=1301.550 E(ELEC)=-21779.468 | | E(HARM)=0.000 E(CDIH)=11.986 E(NCS )=0.000 E(NOE )=28.553 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=141.275 E(kin)=27.428 temperature=1.844 | | Etotal =121.524 grad(E)=0.425 E(BOND)=20.916 E(ANGL)=23.101 | | E(DIHE)=4.405 E(IMPR)=6.318 E(VDW )=8.695 E(ELEC)=80.274 | | E(HARM)=0.000 E(CDIH)=1.406 E(NCS )=0.000 E(NOE )=2.619 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 693973 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 694011 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15134.861 E(kin)=1501.113 temperature=100.941 | | Etotal =-16635.974 grad(E)=16.123 E(BOND)=958.910 E(ANGL)=552.229 | | E(DIHE)=2251.776 E(IMPR)=155.636 E(VDW )=1395.245 E(ELEC)=-21990.587 | | E(HARM)=0.000 E(CDIH)=16.534 E(NCS )=0.000 E(NOE )=24.284 | | 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)=-15117.060 E(kin)=1491.108 temperature=100.269 | | Etotal =-16608.168 grad(E)=16.286 E(BOND)=942.164 E(ANGL)=567.320 | | E(DIHE)=2247.478 E(IMPR)=165.305 E(VDW )=1381.932 E(ELEC)=-21951.343 | | E(HARM)=0.000 E(CDIH)=12.490 E(NCS )=0.000 E(NOE )=26.486 | | E(COUP)=0.000 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)=6.426 E(kin)=12.229 temperature=0.822 | | Etotal =14.268 grad(E)=0.180 E(BOND)=16.678 E(ANGL)=10.358 | | E(DIHE)=2.162 E(IMPR)=5.444 E(VDW )=16.863 E(ELEC)=27.340 | | E(HARM)=0.000 E(CDIH)=1.644 E(NCS )=0.000 E(NOE )=3.403 | | E(COUP)=0.000 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)=-15020.251 E(kin)=1516.677 temperature=101.988 | | Etotal =-16536.929 grad(E)=16.519 E(BOND)=951.128 E(ANGL)=580.387 | | E(DIHE)=2249.058 E(IMPR)=166.404 E(VDW )=1341.741 E(ELEC)=-21865.405 | | E(HARM)=0.000 E(CDIH)=12.238 E(NCS )=0.000 E(NOE )=27.520 | | 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)=139.183 E(kin)=33.238 temperature=2.235 | | Etotal =112.075 grad(E)=0.401 E(BOND)=20.933 E(ANGL)=22.163 | | E(DIHE)=3.812 E(IMPR)=5.999 E(VDW )=42.371 E(ELEC)=104.790 | | E(HARM)=0.000 E(CDIH)=1.550 E(NCS )=0.000 E(NOE )=3.208 | | E(COUP)=0.000 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 694425 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 695225 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15124.541 E(kin)=1490.546 temperature=100.231 | | Etotal =-16615.087 grad(E)=16.221 E(BOND)=921.507 E(ANGL)=555.231 | | E(DIHE)=2255.748 E(IMPR)=167.572 E(VDW )=1370.677 E(ELEC)=-21922.527 | | E(HARM)=0.000 E(CDIH)=8.779 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15140.567 E(kin)=1485.583 temperature=99.897 | | Etotal =-16626.150 grad(E)=16.225 E(BOND)=937.046 E(ANGL)=556.523 | | E(DIHE)=2247.189 E(IMPR)=164.758 E(VDW )=1377.715 E(ELEC)=-21945.506 | | E(HARM)=0.000 E(CDIH)=11.025 E(NCS )=0.000 E(NOE )=25.100 | | E(COUP)=0.000 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)=7.419 E(kin)=9.826 temperature=0.661 | | Etotal =13.325 grad(E)=0.168 E(BOND)=17.004 E(ANGL)=10.831 | | E(DIHE)=3.624 E(IMPR)=4.448 E(VDW )=10.162 E(ELEC)=17.401 | | E(HARM)=0.000 E(CDIH)=1.519 E(NCS )=0.000 E(NOE )=2.658 | | E(COUP)=0.000 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)=-15060.357 E(kin)=1506.313 temperature=101.291 | | Etotal =-16566.669 grad(E)=16.421 E(BOND)=946.434 E(ANGL)=572.433 | | E(DIHE)=2248.435 E(IMPR)=165.856 E(VDW )=1353.732 E(ELEC)=-21892.106 | | E(HARM)=0.000 E(CDIH)=11.834 E(NCS )=0.000 E(NOE )=26.713 | | E(COUP)=0.000 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)=127.082 E(kin)=31.361 temperature=2.109 | | Etotal =101.006 grad(E)=0.368 E(BOND)=20.798 E(ANGL)=22.207 | | E(DIHE)=3.853 E(IMPR)=5.584 E(VDW )=38.972 E(ELEC)=94.060 | | E(HARM)=0.000 E(CDIH)=1.643 E(NCS )=0.000 E(NOE )=3.243 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 695507 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 696190 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15105.909 E(kin)=1487.398 temperature=100.019 | | Etotal =-16593.307 grad(E)=16.391 E(BOND)=927.290 E(ANGL)=594.835 | | E(DIHE)=2253.124 E(IMPR)=159.963 E(VDW )=1311.754 E(ELEC)=-21876.246 | | E(HARM)=0.000 E(CDIH)=9.325 E(NCS )=0.000 E(NOE )=26.648 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-15116.900 E(kin)=1485.098 temperature=99.864 | | Etotal =-16601.998 grad(E)=16.242 E(BOND)=936.669 E(ANGL)=558.305 | | E(DIHE)=2256.611 E(IMPR)=164.931 E(VDW )=1339.554 E(ELEC)=-21896.382 | | E(HARM)=0.000 E(CDIH)=12.580 E(NCS )=0.000 E(NOE )=25.733 | | 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)=7.846 E(kin)=9.291 temperature=0.625 | | Etotal =12.135 grad(E)=0.158 E(BOND)=16.557 E(ANGL)=11.651 | | E(DIHE)=2.029 E(IMPR)=3.805 E(VDW )=12.646 E(ELEC)=19.871 | | E(HARM)=0.000 E(CDIH)=1.746 E(NCS )=0.000 E(NOE )=2.531 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15074.492 E(kin)=1501.009 temperature=100.934 | | Etotal =-16575.501 grad(E)=16.376 E(BOND)=943.993 E(ANGL)=568.901 | | E(DIHE)=2250.479 E(IMPR)=165.624 E(VDW )=1350.188 E(ELEC)=-21893.175 | | E(HARM)=0.000 E(CDIH)=12.020 E(NCS )=0.000 E(NOE )=26.468 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=112.815 E(kin)=29.045 temperature=1.953 | | Etotal =89.008 grad(E)=0.338 E(BOND)=20.269 E(ANGL)=21.005 | | E(DIHE)=4.969 E(IMPR)=5.213 E(VDW )=34.883 E(ELEC)=82.083 | | E(HARM)=0.000 E(CDIH)=1.700 E(NCS )=0.000 E(NOE )=3.109 | | E(COUP)=0.000 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] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : 0.01697 0.00459 0.01912 ang. mom. [amu A/ps] : 119811.62333 -46385.53036 113845.98031 kin. ener. [Kcal/mol] : 0.20108 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-15508.719 E(kin)=1084.588 temperature=72.932 | | Etotal =-16593.307 grad(E)=16.391 E(BOND)=927.290 E(ANGL)=594.835 | | E(DIHE)=2253.124 E(IMPR)=159.963 E(VDW )=1311.754 E(ELEC)=-21876.246 | | E(HARM)=0.000 E(CDIH)=9.325 E(NCS )=0.000 E(NOE )=26.648 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 697295 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-15887.080 E(kin)=1126.921 temperature=75.779 | | Etotal =-17014.001 grad(E)=13.998 E(BOND)=861.758 E(ANGL)=490.152 | | E(DIHE)=2251.907 E(IMPR)=142.659 E(VDW )=1392.771 E(ELEC)=-22190.118 | | E(HARM)=0.000 E(CDIH)=7.896 E(NCS )=0.000 E(NOE )=28.973 | | E(COUP)=0.000 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)=-15741.015 E(kin)=1161.572 temperature=78.109 | | Etotal =-16902.587 grad(E)=14.538 E(BOND)=869.350 E(ANGL)=498.135 | | E(DIHE)=2249.589 E(IMPR)=147.972 E(VDW )=1312.682 E(ELEC)=-22016.177 | | E(HARM)=0.000 E(CDIH)=11.054 E(NCS )=0.000 E(NOE )=24.807 | | 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 50 steps ----------------------- | E(kin)+E(total)=121.205 E(kin)=28.466 temperature=1.914 | | Etotal =104.763 grad(E)=0.487 E(BOND)=17.458 E(ANGL)=23.166 | | E(DIHE)=2.364 E(IMPR)=7.987 E(VDW )=31.310 E(ELEC)=87.142 | | E(HARM)=0.000 E(CDIH)=1.523 E(NCS )=0.000 E(NOE )=2.061 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 698339 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-15970.222 E(kin)=1121.040 temperature=75.384 | | Etotal =-17091.263 grad(E)=13.739 E(BOND)=865.505 E(ANGL)=480.660 | | E(DIHE)=2250.739 E(IMPR)=139.666 E(VDW )=1472.256 E(ELEC)=-22338.010 | | E(HARM)=0.000 E(CDIH)=14.060 E(NCS )=0.000 E(NOE )=23.861 | | E(COUP)=0.000 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)=-15930.485 E(kin)=1125.224 temperature=75.665 | | Etotal =-17055.709 grad(E)=13.984 E(BOND)=854.995 E(ANGL)=474.527 | | E(DIHE)=2250.156 E(IMPR)=140.928 E(VDW )=1447.876 E(ELEC)=-22260.293 | | E(HARM)=0.000 E(CDIH)=11.190 E(NCS )=0.000 E(NOE )=24.911 | | E(COUP)=0.000 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)=23.656 E(kin)=10.736 temperature=0.722 | | Etotal =24.839 grad(E)=0.219 E(BOND)=10.901 E(ANGL)=9.420 | | E(DIHE)=1.642 E(IMPR)=4.120 E(VDW )=22.515 E(ELEC)=38.988 | | E(HARM)=0.000 E(CDIH)=1.803 E(NCS )=0.000 E(NOE )=2.305 | | 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 100 steps ----------------------------- | E(kin)+E(total)=-15835.750 E(kin)=1143.398 temperature=76.887 | | Etotal =-16979.148 grad(E)=14.261 E(BOND)=862.173 E(ANGL)=486.331 | | E(DIHE)=2249.873 E(IMPR)=144.450 E(VDW )=1380.279 E(ELEC)=-22138.235 | | E(HARM)=0.000 E(CDIH)=11.122 E(NCS )=0.000 E(NOE )=24.859 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=128.840 E(kin)=28.162 temperature=1.894 | | Etotal =107.971 grad(E)=0.469 E(BOND)=16.227 E(ANGL)=21.261 | | E(DIHE)=2.055 E(IMPR)=7.266 E(VDW )=72.890 E(ELEC)=139.481 | | E(HARM)=0.000 E(CDIH)=1.671 E(NCS )=0.000 E(NOE )=2.187 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 699279 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 700067 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-15977.120 E(kin)=1119.595 temperature=75.286 | | Etotal =-17096.715 grad(E)=13.800 E(BOND)=848.079 E(ANGL)=482.552 | | E(DIHE)=2239.241 E(IMPR)=141.112 E(VDW )=1453.037 E(ELEC)=-22295.391 | | E(HARM)=0.000 E(CDIH)=11.030 E(NCS )=0.000 E(NOE )=23.625 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-15982.453 E(kin)=1116.326 temperature=75.067 | | Etotal =-17098.779 grad(E)=13.820 E(BOND)=852.361 E(ANGL)=476.719 | | E(DIHE)=2245.855 E(IMPR)=141.983 E(VDW )=1477.815 E(ELEC)=-22330.107 | | E(HARM)=0.000 E(CDIH)=11.356 E(NCS )=0.000 E(NOE )=25.238 | | 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)=4.470 E(kin)=8.888 temperature=0.598 | | Etotal =8.341 grad(E)=0.136 E(BOND)=10.379 E(ANGL)=7.539 | | E(DIHE)=4.336 E(IMPR)=3.500 E(VDW )=10.210 E(ELEC)=17.401 | | E(HARM)=0.000 E(CDIH)=1.451 E(NCS )=0.000 E(NOE )=2.616 | | E(COUP)=0.000 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)=-15884.651 E(kin)=1134.374 temperature=76.280 | | Etotal =-17019.025 grad(E)=14.114 E(BOND)=858.902 E(ANGL)=483.127 | | E(DIHE)=2248.533 E(IMPR)=143.628 E(VDW )=1412.791 E(ELEC)=-22202.192 | | E(HARM)=0.000 E(CDIH)=11.200 E(NCS )=0.000 E(NOE )=24.985 | | 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 150 steps ----------------------- | E(kin)+E(total)=125.920 E(kin)=26.794 temperature=1.802 | | Etotal =104.763 grad(E)=0.442 E(BOND)=15.260 E(ANGL)=18.462 | | E(DIHE)=3.559 E(IMPR)=6.374 E(VDW )=75.437 E(ELEC)=145.781 | | E(HARM)=0.000 E(CDIH)=1.605 E(NCS )=0.000 E(NOE )=2.346 | | E(COUP)=0.000 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 700603 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 701018 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-15944.442 E(kin)=1117.723 temperature=75.161 | | Etotal =-17062.164 grad(E)=13.859 E(BOND)=860.613 E(ANGL)=489.107 | | E(DIHE)=2242.873 E(IMPR)=141.663 E(VDW )=1417.877 E(ELEC)=-22249.159 | | E(HARM)=0.000 E(CDIH)=9.965 E(NCS )=0.000 E(NOE )=24.896 | | E(COUP)=0.000 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)=-15961.738 E(kin)=1111.307 temperature=74.729 | | Etotal =-17073.045 grad(E)=13.886 E(BOND)=852.096 E(ANGL)=482.615 | | E(DIHE)=2240.809 E(IMPR)=138.535 E(VDW )=1437.333 E(ELEC)=-22259.205 | | E(HARM)=0.000 E(CDIH)=10.326 E(NCS )=0.000 E(NOE )=24.447 | | E(COUP)=0.000 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)=12.416 E(kin)=6.848 temperature=0.460 | | Etotal =14.048 grad(E)=0.139 E(BOND)=7.726 E(ANGL)=7.365 | | E(DIHE)=2.019 E(IMPR)=3.492 E(VDW )=11.001 E(ELEC)=19.918 | | E(HARM)=0.000 E(CDIH)=1.067 E(NCS )=0.000 E(NOE )=0.987 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 200 steps ----------------------------- | E(kin)+E(total)=-15903.923 E(kin)=1128.607 temperature=75.892 | | Etotal =-17032.530 grad(E)=14.057 E(BOND)=857.201 E(ANGL)=482.999 | | E(DIHE)=2246.602 E(IMPR)=142.355 E(VDW )=1418.926 E(ELEC)=-22216.445 | | E(HARM)=0.000 E(CDIH)=10.982 E(NCS )=0.000 E(NOE )=24.851 | | E(COUP)=0.000 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)=114.213 E(kin)=25.494 temperature=1.714 | | Etotal =93.957 grad(E)=0.402 E(BOND)=14.080 E(ANGL)=16.409 | | E(DIHE)=4.659 E(IMPR)=6.195 E(VDW )=66.418 E(ELEC)=129.026 | | E(HARM)=0.000 E(CDIH)=1.536 E(NCS )=0.000 E(NOE )=2.103 | | E(COUP)=0.000 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] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : -0.00492 0.01234 -0.00130 ang. mom. [amu A/ps] : 78098.29182 39887.95292 20404.67402 kin. ener. [Kcal/mol] : 0.05313 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-16329.631 E(kin)=732.533 temperature=49.259 | | Etotal =-17062.164 grad(E)=13.859 E(BOND)=860.613 E(ANGL)=489.107 | | E(DIHE)=2242.873 E(IMPR)=141.663 E(VDW )=1417.877 E(ELEC)=-22249.159 | | E(HARM)=0.000 E(CDIH)=9.965 E(NCS )=0.000 E(NOE )=24.896 | | E(COUP)=0.000 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 701459 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-16710.341 E(kin)=763.102 temperature=51.314 | | Etotal =-17473.444 grad(E)=11.446 E(BOND)=781.995 E(ANGL)=415.969 | | E(DIHE)=2230.375 E(IMPR)=117.643 E(VDW )=1505.223 E(ELEC)=-22560.015 | | E(HARM)=0.000 E(CDIH)=11.706 E(NCS )=0.000 E(NOE )=23.659 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-16572.312 E(kin)=790.345 temperature=53.146 | | Etotal =-17362.658 grad(E)=11.963 E(BOND)=788.411 E(ANGL)=423.830 | | E(DIHE)=2236.864 E(IMPR)=124.487 E(VDW )=1451.381 E(ELEC)=-22422.070 | | E(HARM)=0.000 E(CDIH)=9.992 E(NCS )=0.000 E(NOE )=24.447 | | E(COUP)=0.000 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)=118.190 E(kin)=28.430 temperature=1.912 | | Etotal =97.464 grad(E)=0.533 E(BOND)=21.012 E(ANGL)=18.728 | | E(DIHE)=4.620 E(IMPR)=4.642 E(VDW )=20.978 E(ELEC)=78.693 | | E(HARM)=0.000 E(CDIH)=0.684 E(NCS )=0.000 E(NOE )=1.170 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 701758 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-16768.974 E(kin)=751.769 temperature=50.552 | | Etotal =-17520.743 grad(E)=11.109 E(BOND)=784.980 E(ANGL)=392.570 | | E(DIHE)=2243.724 E(IMPR)=124.847 E(VDW )=1512.257 E(ELEC)=-22613.346 | | E(HARM)=0.000 E(CDIH)=11.535 E(NCS )=0.000 E(NOE )=22.688 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-16745.951 E(kin)=750.282 temperature=50.452 | | Etotal =-17496.233 grad(E)=11.337 E(BOND)=771.710 E(ANGL)=401.575 | | E(DIHE)=2238.126 E(IMPR)=123.604 E(VDW )=1525.045 E(ELEC)=-22590.713 | | E(HARM)=0.000 E(CDIH)=10.836 E(NCS )=0.000 E(NOE )=23.584 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=15.033 E(kin)=9.524 temperature=0.640 | | Etotal =16.022 grad(E)=0.238 E(BOND)=15.994 E(ANGL)=9.374 | | E(DIHE)=3.043 E(IMPR)=3.553 E(VDW )=10.212 E(ELEC)=18.584 | | E(HARM)=0.000 E(CDIH)=0.823 E(NCS )=0.000 E(NOE )=1.793 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 100 steps ----------------------------- | E(kin)+E(total)=-16659.132 E(kin)=770.313 temperature=51.799 | | Etotal =-17429.445 grad(E)=11.650 E(BOND)=780.060 E(ANGL)=412.702 | | E(DIHE)=2237.495 E(IMPR)=124.046 E(VDW )=1488.213 E(ELEC)=-22506.391 | | E(HARM)=0.000 E(CDIH)=10.414 E(NCS )=0.000 E(NOE )=24.016 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=120.975 E(kin)=29.168 temperature=1.961 | | Etotal =96.636 grad(E)=0.518 E(BOND)=20.454 E(ANGL)=18.524 | | E(DIHE)=3.963 E(IMPR)=4.157 E(VDW )=40.358 E(ELEC)=101.878 | | E(HARM)=0.000 E(CDIH)=0.866 E(NCS )=0.000 E(NOE )=1.574 | | E(COUP)=0.000 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 701850 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-16756.409 E(kin)=757.965 temperature=50.969 | | Etotal =-17514.374 grad(E)=10.995 E(BOND)=769.160 E(ANGL)=387.622 | | E(DIHE)=2243.689 E(IMPR)=123.720 E(VDW )=1468.907 E(ELEC)=-22541.055 | | E(HARM)=0.000 E(CDIH)=8.710 E(NCS )=0.000 E(NOE )=24.871 | | 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)=-16766.219 E(kin)=742.061 temperature=49.899 | | Etotal =-17508.280 grad(E)=11.263 E(BOND)=765.320 E(ANGL)=394.654 | | E(DIHE)=2244.602 E(IMPR)=123.046 E(VDW )=1495.132 E(ELEC)=-22564.934 | | E(HARM)=0.000 E(CDIH)=10.245 E(NCS )=0.000 E(NOE )=23.655 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=6.516 E(kin)=7.970 temperature=0.536 | | Etotal =10.703 grad(E)=0.193 E(BOND)=13.521 E(ANGL)=7.948 | | E(DIHE)=1.902 E(IMPR)=2.125 E(VDW )=10.701 E(ELEC)=21.679 | | E(HARM)=0.000 E(CDIH)=1.341 E(NCS )=0.000 E(NOE )=1.687 | | 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 150 steps ----------------------------- | E(kin)+E(total)=-16694.828 E(kin)=760.896 temperature=51.166 | | Etotal =-17455.724 grad(E)=11.521 E(BOND)=775.147 E(ANGL)=406.686 | | E(DIHE)=2239.864 E(IMPR)=123.712 E(VDW )=1490.520 E(ELEC)=-22525.905 | | E(HARM)=0.000 E(CDIH)=10.357 E(NCS )=0.000 E(NOE )=23.896 | | E(COUP)=0.000 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)=110.992 E(kin)=27.672 temperature=1.861 | | Etotal =87.436 grad(E)=0.474 E(BOND)=19.701 E(ANGL)=17.950 | | E(DIHE)=4.785 E(IMPR)=3.640 E(VDW )=33.685 E(ELEC)=88.530 | | E(HARM)=0.000 E(CDIH)=1.052 E(NCS )=0.000 E(NOE )=1.621 | | 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 702024 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-16738.312 E(kin)=738.094 temperature=49.633 | | Etotal =-17476.406 grad(E)=11.553 E(BOND)=769.821 E(ANGL)=415.673 | | E(DIHE)=2240.918 E(IMPR)=122.363 E(VDW )=1438.733 E(ELEC)=-22497.841 | | E(HARM)=0.000 E(CDIH)=9.008 E(NCS )=0.000 E(NOE )=24.918 | | 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)=-16747.179 E(kin)=741.292 temperature=49.848 | | Etotal =-17488.471 grad(E)=11.338 E(BOND)=767.610 E(ANGL)=398.580 | | E(DIHE)=2241.976 E(IMPR)=123.466 E(VDW )=1448.182 E(ELEC)=-22503.119 | | E(HARM)=0.000 E(CDIH)=10.460 E(NCS )=0.000 E(NOE )=24.372 | | 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)=8.901 E(kin)=7.817 temperature=0.526 | | Etotal =11.540 grad(E)=0.171 E(BOND)=15.933 E(ANGL)=11.183 | | E(DIHE)=2.404 E(IMPR)=3.072 E(VDW )=7.530 E(ELEC)=19.111 | | E(HARM)=0.000 E(CDIH)=1.210 E(NCS )=0.000 E(NOE )=0.886 | | E(COUP)=0.000 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)=-16707.915 E(kin)=755.995 temperature=50.836 | | Etotal =-17463.910 grad(E)=11.475 E(BOND)=773.263 E(ANGL)=404.660 | | E(DIHE)=2240.392 E(IMPR)=123.651 E(VDW )=1479.935 E(ELEC)=-22520.209 | | E(HARM)=0.000 E(CDIH)=10.383 E(NCS )=0.000 E(NOE )=24.015 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 200 steps ----------------------- | E(kin)+E(total)=98.859 E(kin)=25.722 temperature=1.730 | | Etotal =77.254 grad(E)=0.427 E(BOND)=19.111 E(ANGL)=16.889 | | E(DIHE)=4.411 E(IMPR)=3.508 E(VDW )=34.659 E(ELEC)=77.890 | | E(HARM)=0.000 E(CDIH)=1.094 E(NCS )=0.000 E(NOE )=1.487 | | E(COUP)=0.000 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] : 9.27647 -7.04345 -26.22971 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 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: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 SELRPN: 849 atoms have been selected out of 4989 PARRDR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 SELRPN: 4989 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 SELRPN: 5 atoms have been selected out of 4989 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: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 SELRPN: 7 atoms have been selected out of 4989 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 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 SELRPN: 6 atoms have been selected out of 4989 PARRDR> !chirality CA PARRDR> improper (name HA)(name N)(name C)(name CB) $kchira TOKEN TOKEN SELRPN: 95 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 95 atoms have been selected out of 4989 PARRDR> PARRDR> improper (name O) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 101 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name HN) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 96 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CA) (name C) (name N) (name CA) $komega TOKEN TOKEN SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> improper (name CD) (name N) (name C) (name CA) $komega TOKEN TOKEN SELRPN: 27 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 SELRPN: 102 atoms have been selected out of 4989 PARRDR> end X-PLOR> X-PLOR> vector do (vx=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vy=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 X-PLOR> vector do (vz=maxwell($bath)) (all) SELRPN: 4989 atoms have been selected out of 4989 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= 14967 ASSVEL: current velocities taken. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 velocity [A/ps] : -0.00238 0.01298 -0.00234 ang. mom. [amu A/ps] : 48894.63483 -12682.09264 -20886.37593 kin. ener. [Kcal/mol] : 0.05351 ROTSTP: CM translation and rotation removed. CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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)=-17099.699 E(kin)=376.707 temperature=25.331 | | Etotal =-17476.406 grad(E)=11.553 E(BOND)=769.821 E(ANGL)=415.673 | | E(DIHE)=2240.918 E(IMPR)=122.363 E(VDW )=1438.733 E(ELEC)=-22497.841 | | E(HARM)=0.000 E(CDIH)=9.008 E(NCS )=0.000 E(NOE )=24.918 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 703136 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 50 at 0.20000 ps -------------------------------- | E(kin)+E(total)=-17502.275 E(kin)=386.317 temperature=25.978 | | Etotal =-17888.592 grad(E)=8.055 E(BOND)=686.766 E(ANGL)=319.689 | | E(DIHE)=2235.572 E(IMPR)=103.591 E(VDW )=1493.146 E(ELEC)=-22759.914 | | E(HARM)=0.000 E(CDIH)=8.704 E(NCS )=0.000 E(NOE )=23.853 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17359.020 E(kin)=420.707 temperature=28.290 | | Etotal =-17779.727 grad(E)=8.750 E(BOND)=688.374 E(ANGL)=336.394 | | E(DIHE)=2239.341 E(IMPR)=108.414 E(VDW )=1437.074 E(ELEC)=-22622.921 | | E(HARM)=0.000 E(CDIH)=9.736 E(NCS )=0.000 E(NOE )=23.862 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 50 steps ----------------------- | E(kin)+E(total)=121.964 E(kin)=28.807 temperature=1.937 | | Etotal =98.897 grad(E)=0.733 E(BOND)=20.417 E(ANGL)=20.638 | | E(DIHE)=2.629 E(IMPR)=4.856 E(VDW )=23.257 E(ELEC)=78.170 | | E(HARM)=0.000 E(CDIH)=0.883 E(NCS )=0.000 E(NOE )=1.378 | | 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 | ------------------------------------------------------------------------------- NBONDS: found 704247 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 100 at 0.40000 ps -------------------------------- | E(kin)+E(total)=-17546.269 E(kin)=372.322 temperature=25.037 | | Etotal =-17918.591 grad(E)=7.693 E(BOND)=695.806 E(ANGL)=316.769 | | E(DIHE)=2234.537 E(IMPR)=105.531 E(VDW )=1601.080 E(ELEC)=-22906.368 | | E(HARM)=0.000 E(CDIH)=10.988 E(NCS )=0.000 E(NOE )=23.065 | | 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)=-17529.045 E(kin)=376.718 temperature=25.332 | | Etotal =-17905.763 grad(E)=7.911 E(BOND)=677.248 E(ANGL)=318.673 | | E(DIHE)=2236.321 E(IMPR)=101.885 E(VDW )=1556.132 E(ELEC)=-22828.757 | | E(HARM)=0.000 E(CDIH)=10.355 E(NCS )=0.000 E(NOE )=22.379 | | E(COUP)=0.000 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)=12.362 E(kin)=8.017 temperature=0.539 | | Etotal =13.353 grad(E)=0.267 E(BOND)=13.677 E(ANGL)=6.399 | | E(DIHE)=0.936 E(IMPR)=1.681 E(VDW )=29.482 E(ELEC)=40.740 | | E(HARM)=0.000 E(CDIH)=1.121 E(NCS )=0.000 E(NOE )=1.445 | | E(COUP)=0.000 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)=-17444.033 E(kin)=398.712 temperature=26.811 | | Etotal =-17842.745 grad(E)=8.330 E(BOND)=682.811 E(ANGL)=327.533 | | E(DIHE)=2237.831 E(IMPR)=105.149 E(VDW )=1496.603 E(ELEC)=-22725.839 | | E(HARM)=0.000 E(CDIH)=10.046 E(NCS )=0.000 E(NOE )=23.120 | | 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 | ------------------------------------------------------------------------------- --------------- rms fluctations for last 100 steps ----------------------- | E(kin)+E(total)=121.413 E(kin)=30.509 temperature=2.052 | | Etotal =94.608 grad(E)=0.693 E(BOND)=18.246 E(ANGL)=17.662 | | E(DIHE)=2.484 E(IMPR)=4.885 E(VDW )=65.182 E(ELEC)=120.322 | | E(HARM)=0.000 E(CDIH)=1.055 E(NCS )=0.000 E(NOE )=1.595 | | E(COUP)=0.000 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 705546 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 150 at 0.60000 ps -------------------------------- | E(kin)+E(total)=-17544.708 E(kin)=379.027 temperature=25.487 | | Etotal =-17923.735 grad(E)=7.689 E(BOND)=687.352 E(ANGL)=324.706 | | E(DIHE)=2232.103 E(IMPR)=104.989 E(VDW )=1579.349 E(ELEC)=-22883.836 | | E(HARM)=0.000 E(CDIH)=10.328 E(NCS )=0.000 E(NOE )=21.274 | | 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 50 steps ----------------------------- | E(kin)+E(total)=-17548.046 E(kin)=371.805 temperature=25.002 | | Etotal =-17919.851 grad(E)=7.814 E(BOND)=676.942 E(ANGL)=319.838 | | E(DIHE)=2234.704 E(IMPR)=103.285 E(VDW )=1599.183 E(ELEC)=-22886.012 | | E(HARM)=0.000 E(CDIH)=9.919 E(NCS )=0.000 E(NOE )=22.288 | | E(COUP)=0.000 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)=2.352 E(kin)=5.322 temperature=0.358 | | Etotal =5.740 grad(E)=0.161 E(BOND)=13.098 E(ANGL)=5.661 | | E(DIHE)=1.498 E(IMPR)=2.233 E(VDW )=7.486 E(ELEC)=13.475 | | E(HARM)=0.000 E(CDIH)=0.720 E(NCS )=0.000 E(NOE )=1.116 | | E(COUP)=0.000 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)=-17478.704 E(kin)=389.743 temperature=26.208 | | Etotal =-17868.447 grad(E)=8.158 E(BOND)=680.855 E(ANGL)=324.968 | | E(DIHE)=2236.789 E(IMPR)=104.528 E(VDW )=1530.796 E(ELEC)=-22779.230 | | E(HARM)=0.000 E(CDIH)=10.004 E(NCS )=0.000 E(NOE )=22.843 | | E(COUP)=0.000 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)=110.605 E(kin)=28.122 temperature=1.891 | | Etotal =85.436 grad(E)=0.623 E(BOND)=16.935 E(ANGL)=15.225 | | E(DIHE)=2.653 E(IMPR)=4.282 E(VDW )=72.038 E(ELEC)=124.150 | | E(HARM)=0.000 E(CDIH)=0.959 E(NCS )=0.000 E(NOE )=1.505 | | E(COUP)=0.000 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 706061 intra-atom interactions NBONDS: found 0 intra-atom interactions NBONDS: found 706643 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- step= 200 at 0.80000 ps -------------------------------- | E(kin)+E(total)=-17518.040 E(kin)=361.243 temperature=24.292 | | Etotal =-17879.282 grad(E)=8.097 E(BOND)=695.001 E(ANGL)=332.013 | | E(DIHE)=2236.658 E(IMPR)=106.606 E(VDW )=1518.861 E(ELEC)=-22801.575 | | E(HARM)=0.000 E(CDIH)=8.645 E(NCS )=0.000 E(NOE )=24.509 | | 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 | ------------------------------------------------------------------------------- --------------- averages for last 50 steps ----------------------------- | E(kin)+E(total)=-17532.834 E(kin)=368.197 temperature=24.759 | | Etotal =-17901.031 grad(E)=7.897 E(BOND)=675.663 E(ANGL)=324.896 | | E(DIHE)=2234.982 E(IMPR)=103.149 E(VDW )=1546.779 E(ELEC)=-22820.010 | | E(HARM)=0.000 E(CDIH)=9.868 E(NCS )=0.000 E(NOE )=23.642 | | E(COUP)=0.000 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)=8.591 E(kin)=3.790 temperature=0.255 | | Etotal =9.849 grad(E)=0.094 E(BOND)=12.166 E(ANGL)=4.514 | | E(DIHE)=1.196 E(IMPR)=1.948 E(VDW )=17.592 E(ELEC)=24.219 | | E(HARM)=0.000 E(CDIH)=0.554 E(NCS )=0.000 E(NOE )=0.887 | | 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 200 steps ----------------------------- | E(kin)+E(total)=-17492.236 E(kin)=384.357 temperature=25.846 | | Etotal =-17876.593 grad(E)=8.093 E(BOND)=679.557 E(ANGL)=324.950 | | E(DIHE)=2236.337 E(IMPR)=104.183 E(VDW )=1534.792 E(ELEC)=-22789.425 | | E(HARM)=0.000 E(CDIH)=9.970 E(NCS )=0.000 E(NOE )=23.043 | | 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 200 steps ----------------------- | E(kin)+E(total)=98.706 E(kin)=26.149 temperature=1.758 | | Etotal =75.484 grad(E)=0.553 E(BOND)=16.036 E(ANGL)=13.377 | | E(DIHE)=2.499 E(IMPR)=3.881 E(VDW )=63.383 E(ELEC)=109.628 | | E(HARM)=0.000 E(CDIH)=0.877 E(NCS )=0.000 E(NOE )=1.420 | | 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 | ------------------------------------------------------------------------------- CENMAS: Information about center of free masses position [A] : 9.27647 -7.04345 -26.22971 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= 14967 --------------- cycle= 1 ------ stepsize= 0.0000 ----------------------- | Etotal =-17879.282 grad(E)=8.097 E(BOND)=695.001 E(ANGL)=332.013 | | E(DIHE)=2236.658 E(IMPR)=106.606 E(VDW )=1518.861 E(ELEC)=-22801.575 | | E(HARM)=0.000 E(CDIH)=8.645 E(NCS )=0.000 E(NOE )=24.509 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 2 ------ stepsize= 0.0000 ----------------------- | Etotal =-17887.236 grad(E)=7.812 E(BOND)=691.071 E(ANGL)=328.812 | | E(DIHE)=2236.622 E(IMPR)=105.826 E(VDW )=1518.741 E(ELEC)=-22801.439 | | E(HARM)=0.000 E(CDIH)=8.626 E(NCS )=0.000 E(NOE )=24.503 | | E(COUP)=0.000 E(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 =-17945.950 grad(E)=5.493 E(BOND)=660.617 E(ANGL)=305.814 | | E(DIHE)=2236.345 E(IMPR)=100.737 E(VDW )=1517.756 E(ELEC)=-22800.208 | | E(HARM)=0.000 E(CDIH)=8.531 E(NCS )=0.000 E(NOE )=24.458 | | E(COUP)=0.000 E(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 =-17993.896 grad(E)=4.693 E(BOND)=625.944 E(ANGL)=291.346 | | E(DIHE)=2236.002 E(IMPR)=101.124 E(VDW )=1516.269 E(ELEC)=-22797.714 | | E(HARM)=0.000 E(CDIH)=8.754 E(NCS )=0.000 E(NOE )=24.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 5 ------ stepsize= 0.0002 ----------------------- | Etotal =-18008.893 grad(E)=7.377 E(BOND)=603.374 E(ANGL)=285.679 | | E(DIHE)=2235.750 E(IMPR)=113.320 E(VDW )=1514.386 E(ELEC)=-22794.575 | | E(HARM)=0.000 E(CDIH)=8.900 E(NCS )=0.000 E(NOE )=24.273 | | E(COUP)=0.000 E(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 =-18017.803 grad(E)=4.223 E(BOND)=609.617 E(ANGL)=287.117 | | E(DIHE)=2235.816 E(IMPR)=97.230 E(VDW )=1515.049 E(ELEC)=-22795.767 | | E(HARM)=0.000 E(CDIH)=8.824 E(NCS )=0.000 E(NOE )=24.311 | | E(COUP)=0.000 E(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 =-18044.959 grad(E)=2.388 E(BOND)=596.209 E(ANGL)=279.024 | | E(DIHE)=2235.464 E(IMPR)=91.732 E(VDW )=1513.438 E(ELEC)=-22793.954 | | E(HARM)=0.000 E(CDIH)=8.895 E(NCS )=0.000 E(NOE )=24.233 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 8 ------ stepsize= 0.0001 ----------------------- | Etotal =-18050.221 grad(E)=2.807 E(BOND)=593.196 E(ANGL)=276.183 | | E(DIHE)=2235.278 E(IMPR)=92.146 E(VDW )=1512.484 E(ELEC)=-22792.732 | | E(HARM)=0.000 E(CDIH)=9.035 E(NCS )=0.000 E(NOE )=24.189 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 9 ------ stepsize= 0.0002 ----------------------- | Etotal =-18058.335 grad(E)=4.082 E(BOND)=587.939 E(ANGL)=272.490 | | E(DIHE)=2235.484 E(IMPR)=95.335 E(VDW )=1510.824 E(ELEC)=-22793.307 | | E(HARM)=0.000 E(CDIH)=8.801 E(NCS )=0.000 E(NOE )=24.099 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 10 ------ stepsize= -0.0001 ----------------------- | Etotal =-18060.213 grad(E)=2.718 E(BOND)=588.948 E(ANGL)=273.205 | | E(DIHE)=2235.407 E(IMPR)=91.082 E(VDW )=1511.302 E(ELEC)=-22793.133 | | E(HARM)=0.000 E(CDIH)=8.851 E(NCS )=0.000 E(NOE )=24.124 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 11 ------ stepsize= 0.0002 ----------------------- | Etotal =-18072.365 grad(E)=2.127 E(BOND)=584.261 E(ANGL)=270.773 | | E(DIHE)=2235.551 E(IMPR)=89.499 E(VDW )=1510.095 E(ELEC)=-22795.325 | | E(HARM)=0.000 E(CDIH)=8.751 E(NCS )=0.000 E(NOE )=24.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 12 ------ stepsize= 0.0001 ----------------------- | Etotal =-18073.537 grad(E)=2.798 E(BOND)=583.320 E(ANGL)=270.367 | | E(DIHE)=2235.632 E(IMPR)=91.000 E(VDW )=1509.632 E(ELEC)=-22796.247 | | E(HARM)=0.000 E(CDIH)=8.763 E(NCS )=0.000 E(NOE )=23.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 13 ------ stepsize= 0.0002 ----------------------- | Etotal =-18087.700 grad(E)=2.617 E(BOND)=580.279 E(ANGL)=268.027 | | E(DIHE)=2235.194 E(IMPR)=90.349 E(VDW )=1508.041 E(ELEC)=-22802.130 | | E(HARM)=0.000 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=23.819 | | E(COUP)=0.000 E(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 =-18087.757 grad(E)=2.786 E(BOND)=580.284 E(ANGL)=268.001 | | E(DIHE)=2235.169 E(IMPR)=90.833 E(VDW )=1507.951 E(ELEC)=-22802.523 | | E(HARM)=0.000 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=23.808 | | 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= 15 ------ stepsize= 0.0002 ----------------------- | Etotal =-18098.184 grad(E)=2.973 E(BOND)=580.650 E(ANGL)=266.852 | | E(DIHE)=2235.017 E(IMPR)=91.314 E(VDW )=1506.769 E(ELEC)=-22811.313 | | E(HARM)=0.000 E(CDIH)=8.907 E(NCS )=0.000 E(NOE )=23.620 | | 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= 16 ------ stepsize= -0.0001 ----------------------- | Etotal =-18098.943 grad(E)=2.287 E(BOND)=579.962 E(ANGL)=266.680 | | E(DIHE)=2235.031 E(IMPR)=89.450 E(VDW )=1506.958 E(ELEC)=-22809.506 | | E(HARM)=0.000 E(CDIH)=8.827 E(NCS )=0.000 E(NOE )=23.655 | | 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= 17 ------ stepsize= 0.0002 ----------------------- | Etotal =-18110.305 grad(E)=1.716 E(BOND)=579.657 E(ANGL)=264.560 | | E(DIHE)=2234.956 E(IMPR)=87.703 E(VDW )=1506.573 E(ELEC)=-22816.123 | | E(HARM)=0.000 E(CDIH)=8.804 E(NCS )=0.000 E(NOE )=23.567 | | 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= 18 ------ stepsize= 0.0002 ----------------------- | Etotal =-18114.239 grad(E)=2.567 E(BOND)=581.708 E(ANGL)=263.760 | | E(DIHE)=2234.940 E(IMPR)=89.502 E(VDW )=1506.436 E(ELEC)=-22822.889 | | E(HARM)=0.000 E(CDIH)=8.810 E(NCS )=0.000 E(NOE )=23.493 | | 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= 19 ------ stepsize= 0.0003 ----------------------- | Etotal =-18129.725 grad(E)=2.681 E(BOND)=584.072 E(ANGL)=261.773 | | E(DIHE)=2234.896 E(IMPR)=89.663 E(VDW )=1507.122 E(ELEC)=-22839.323 | | E(HARM)=0.000 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=23.387 | | E(COUP)=0.000 E(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 =-18129.728 grad(E)=2.714 E(BOND)=584.148 E(ANGL)=261.786 | | E(DIHE)=2234.897 E(IMPR)=89.759 E(VDW )=1507.138 E(ELEC)=-22839.526 | | E(HARM)=0.000 E(CDIH)=8.685 E(NCS )=0.000 E(NOE )=23.386 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 21 ------ stepsize= 0.0003 ----------------------- | Etotal =-18133.515 grad(E)=4.862 E(BOND)=589.466 E(ANGL)=261.469 | | E(DIHE)=2235.056 E(IMPR)=97.227 E(VDW )=1509.007 E(ELEC)=-22857.729 | | E(HARM)=0.000 E(CDIH)=8.686 E(NCS )=0.000 E(NOE )=23.303 | | 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= 22 ------ stepsize= -0.0001 ----------------------- | Etotal =-18138.551 grad(E)=2.513 E(BOND)=585.956 E(ANGL)=261.021 | | E(DIHE)=2234.963 E(IMPR)=89.385 E(VDW )=1508.035 E(ELEC)=-22849.917 | | E(HARM)=0.000 E(CDIH)=8.673 E(NCS )=0.000 E(NOE )=23.332 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 23 ------ stepsize= 0.0002 ----------------------- | Etotal =-18148.080 grad(E)=1.465 E(BOND)=588.061 E(ANGL)=259.580 | | E(DIHE)=2234.853 E(IMPR)=87.600 E(VDW )=1509.038 E(ELEC)=-22859.160 | | E(HARM)=0.000 E(CDIH)=8.662 E(NCS )=0.000 E(NOE )=23.285 | | 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= 24 ------ stepsize= 0.0001 ----------------------- | Etotal =-18148.772 grad(E)=1.772 E(BOND)=589.691 E(ANGL)=259.479 | | E(DIHE)=2234.825 E(IMPR)=88.192 E(VDW )=1509.480 E(ELEC)=-22862.402 | | E(HARM)=0.000 E(CDIH)=8.692 E(NCS )=0.000 E(NOE )=23.271 | | E(COUP)=0.000 E(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 =-18153.885 grad(E)=1.904 E(BOND)=590.097 E(ANGL)=258.252 | | E(DIHE)=2234.692 E(IMPR)=88.438 E(VDW )=1510.519 E(ELEC)=-22867.724 | | E(HARM)=0.000 E(CDIH)=8.594 E(NCS )=0.000 E(NOE )=23.246 | | E(COUP)=0.000 E(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 =-18153.885 grad(E)=1.915 E(BOND)=590.105 E(ANGL)=258.249 | | E(DIHE)=2234.692 E(IMPR)=88.458 E(VDW )=1510.525 E(ELEC)=-22867.753 | | E(HARM)=0.000 E(CDIH)=8.593 E(NCS )=0.000 E(NOE )=23.246 | | E(COUP)=0.000 E(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 =-18159.552 grad(E)=1.639 E(BOND)=589.702 E(ANGL)=257.513 | | E(DIHE)=2234.613 E(IMPR)=87.324 E(VDW )=1511.724 E(ELEC)=-22872.198 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=23.213 | | E(COUP)=0.000 E(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 =-18159.620 grad(E)=1.824 E(BOND)=589.793 E(ANGL)=257.512 | | E(DIHE)=2234.605 E(IMPR)=87.558 E(VDW )=1511.885 E(ELEC)=-22872.739 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=23.209 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 29 ------ stepsize= 0.0002 ----------------------- | Etotal =-18166.629 grad(E)=1.503 E(BOND)=588.079 E(ANGL)=256.710 | | E(DIHE)=2234.365 E(IMPR)=86.473 E(VDW )=1513.106 E(ELEC)=-22877.230 | | E(HARM)=0.000 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=23.148 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 30 ------ stepsize= 0.0001 ----------------------- | Etotal =-18167.583 grad(E)=2.086 E(BOND)=587.802 E(ANGL)=256.761 | | E(DIHE)=2234.263 E(IMPR)=87.402 E(VDW )=1513.846 E(ELEC)=-22879.598 | | E(HARM)=0.000 E(CDIH)=8.821 E(NCS )=0.000 E(NOE )=23.120 | | 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= 31 ------ stepsize= 0.0002 ----------------------- | Etotal =-18174.026 grad(E)=2.140 E(BOND)=586.332 E(ANGL)=256.934 | | E(DIHE)=2234.067 E(IMPR)=87.569 E(VDW )=1515.938 E(ELEC)=-22886.982 | | E(HARM)=0.000 E(CDIH)=9.083 E(NCS )=0.000 E(NOE )=23.031 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 32 ------ stepsize= 0.0000 ----------------------- | Etotal =-18174.270 grad(E)=1.765 E(BOND)=586.283 E(ANGL)=256.736 | | E(DIHE)=2234.092 E(IMPR)=86.777 E(VDW )=1515.565 E(ELEC)=-22885.801 | | E(HARM)=0.000 E(CDIH)=9.035 E(NCS )=0.000 E(NOE )=23.044 | | E(COUP)=0.000 E(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 =-18179.493 grad(E)=1.350 E(BOND)=585.046 E(ANGL)=256.188 | | E(DIHE)=2233.977 E(IMPR)=86.144 E(VDW )=1516.878 E(ELEC)=-22889.651 | | E(HARM)=0.000 E(CDIH)=8.917 E(NCS )=0.000 E(NOE )=23.009 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18179.537 grad(E)=1.475 E(BOND)=585.052 E(ANGL)=256.198 | | E(DIHE)=2233.969 E(IMPR)=86.344 E(VDW )=1517.022 E(ELEC)=-22890.037 | | E(HARM)=0.000 E(CDIH)=8.908 E(NCS )=0.000 E(NOE )=23.007 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18182.985 grad(E)=1.787 E(BOND)=584.157 E(ANGL)=255.429 | | E(DIHE)=2233.826 E(IMPR)=86.635 E(VDW )=1518.045 E(ELEC)=-22892.794 | | E(HARM)=0.000 E(CDIH)=8.723 E(NCS )=0.000 E(NOE )=22.995 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 36 ------ stepsize= 0.0000 ----------------------- | Etotal =-18182.999 grad(E)=1.679 E(BOND)=584.169 E(ANGL)=255.448 | | E(DIHE)=2233.833 E(IMPR)=86.475 E(VDW )=1517.980 E(ELEC)=-22892.631 | | E(HARM)=0.000 E(CDIH)=8.732 E(NCS )=0.000 E(NOE )=22.996 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 37 ------ stepsize= 0.0002 ----------------------- | Etotal =-18187.062 grad(E)=1.310 E(BOND)=583.836 E(ANGL)=254.697 | | E(DIHE)=2233.756 E(IMPR)=85.986 E(VDW )=1519.006 E(ELEC)=-22895.967 | | E(HARM)=0.000 E(CDIH)=8.639 E(NCS )=0.000 E(NOE )=22.985 | | 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= 38 ------ stepsize= 0.0000 ----------------------- | Etotal =-18187.189 grad(E)=1.546 E(BOND)=583.907 E(ANGL)=254.627 | | E(DIHE)=2233.745 E(IMPR)=86.354 E(VDW )=1519.239 E(ELEC)=-22896.667 | | E(HARM)=0.000 E(CDIH)=8.622 E(NCS )=0.000 E(NOE )=22.983 | | E(COUP)=0.000 E(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 =-18192.627 grad(E)=1.071 E(BOND)=583.911 E(ANGL)=253.849 | | E(DIHE)=2233.458 E(IMPR)=85.868 E(VDW )=1520.284 E(ELEC)=-22901.657 | | E(HARM)=0.000 E(CDIH)=8.697 E(NCS )=0.000 E(NOE )=22.963 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 40 ------ stepsize= 0.0002 ----------------------- | Etotal =-18194.730 grad(E)=1.469 E(BOND)=585.298 E(ANGL)=253.974 | | E(DIHE)=2233.173 E(IMPR)=86.594 E(VDW )=1521.634 E(ELEC)=-22907.204 | | E(HARM)=0.000 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=22.951 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18197.607 grad(E)=3.007 E(BOND)=587.493 E(ANGL)=255.061 | | E(DIHE)=2232.546 E(IMPR)=90.449 E(VDW )=1524.259 E(ELEC)=-22919.100 | | E(HARM)=0.000 E(CDIH)=8.666 E(NCS )=0.000 E(NOE )=23.019 | | E(COUP)=0.000 E(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= -0.0002 ----------------------- | Etotal =-18199.045 grad(E)=1.830 E(BOND)=586.194 E(ANGL)=254.343 | | E(DIHE)=2232.762 E(IMPR)=87.487 E(VDW )=1523.227 E(ELEC)=-22914.760 | | E(HARM)=0.000 E(CDIH)=8.713 E(NCS )=0.000 E(NOE )=22.990 | | E(COUP)=0.000 E(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 =-18203.579 grad(E)=1.265 E(BOND)=587.875 E(ANGL)=254.925 | | E(DIHE)=2232.718 E(IMPR)=86.483 E(VDW )=1525.066 E(ELEC)=-22922.296 | | E(HARM)=0.000 E(CDIH)=8.609 E(NCS )=0.000 E(NOE )=23.041 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 44 ------ stepsize= 0.0000 ----------------------- | Etotal =-18203.590 grad(E)=1.329 E(BOND)=588.022 E(ANGL)=254.992 | | E(DIHE)=2232.717 E(IMPR)=86.554 E(VDW )=1525.171 E(ELEC)=-22922.696 | | E(HARM)=0.000 E(CDIH)=8.606 E(NCS )=0.000 E(NOE )=23.044 | | E(COUP)=0.000 E(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 =-18207.073 grad(E)=1.017 E(BOND)=588.149 E(ANGL)=254.211 | | E(DIHE)=2232.784 E(IMPR)=85.955 E(VDW )=1526.155 E(ELEC)=-22926.007 | | E(HARM)=0.000 E(CDIH)=8.644 E(NCS )=0.000 E(NOE )=23.036 | | 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= 46 ------ stepsize= 0.0002 ----------------------- | Etotal =-18207.988 grad(E)=1.501 E(BOND)=588.882 E(ANGL)=253.927 | | E(DIHE)=2232.852 E(IMPR)=86.347 E(VDW )=1527.045 E(ELEC)=-22928.770 | | E(HARM)=0.000 E(CDIH)=8.697 E(NCS )=0.000 E(NOE )=23.033 | | E(COUP)=0.000 E(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 =-18210.528 grad(E)=1.941 E(BOND)=590.749 E(ANGL)=252.871 | | E(DIHE)=2232.884 E(IMPR)=86.322 E(VDW )=1529.167 E(ELEC)=-22934.302 | | E(HARM)=0.000 E(CDIH)=8.788 E(NCS )=0.000 E(NOE )=22.994 | | 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= 48 ------ stepsize= -0.0001 ----------------------- | Etotal =-18211.079 grad(E)=1.291 E(BOND)=589.943 E(ANGL)=253.036 | | E(DIHE)=2232.869 E(IMPR)=85.472 E(VDW )=1528.506 E(ELEC)=-22932.666 | | E(HARM)=0.000 E(CDIH)=8.757 E(NCS )=0.000 E(NOE )=23.004 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 49 ------ stepsize= 0.0002 ----------------------- | Etotal =-18214.057 grad(E)=1.009 E(BOND)=590.140 E(ANGL)=252.356 | | E(DIHE)=2232.730 E(IMPR)=85.102 E(VDW )=1529.708 E(ELEC)=-22935.746 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=22.972 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 50 ------ stepsize= 0.0001 ----------------------- | Etotal =-18214.349 grad(E)=1.330 E(BOND)=590.482 E(ANGL)=252.231 | | E(DIHE)=2232.678 E(IMPR)=85.448 E(VDW )=1530.247 E(ELEC)=-22937.054 | | E(HARM)=0.000 E(CDIH)=8.660 E(NCS )=0.000 E(NOE )=22.960 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 51 ------ stepsize= 0.0002 ----------------------- | Etotal =-18215.915 grad(E)=2.026 E(BOND)=591.007 E(ANGL)=252.053 | | E(DIHE)=2232.624 E(IMPR)=86.349 E(VDW )=1532.220 E(ELEC)=-22941.636 | | E(HARM)=0.000 E(CDIH)=8.568 E(NCS )=0.000 E(NOE )=22.902 | | E(COUP)=0.000 E(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 =-18216.499 grad(E)=1.253 E(BOND)=590.659 E(ANGL)=252.003 | | E(DIHE)=2232.638 E(IMPR)=85.232 E(VDW )=1531.524 E(ELEC)=-22940.071 | | E(HARM)=0.000 E(CDIH)=8.596 E(NCS )=0.000 E(NOE )=22.921 | | E(COUP)=0.000 E(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 =-18219.265 grad(E)=0.869 E(BOND)=590.070 E(ANGL)=251.599 | | E(DIHE)=2232.711 E(IMPR)=84.740 E(VDW )=1532.703 E(ELEC)=-22942.516 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=22.872 | | E(COUP)=0.000 E(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 =-18219.970 grad(E)=1.201 E(BOND)=590.003 E(ANGL)=251.555 | | E(DIHE)=2232.786 E(IMPR)=85.103 E(VDW )=1533.718 E(ELEC)=-22944.513 | | E(HARM)=0.000 E(CDIH)=8.544 E(NCS )=0.000 E(NOE )=22.835 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18223.475 grad(E)=0.980 E(BOND)=588.450 E(ANGL)=250.977 | | E(DIHE)=2232.501 E(IMPR)=85.042 E(VDW )=1535.934 E(ELEC)=-22947.693 | | E(HARM)=0.000 E(CDIH)=8.580 E(NCS )=0.000 E(NOE )=22.734 | | E(COUP)=0.000 E(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 =-18223.509 grad(E)=1.079 E(BOND)=588.378 E(ANGL)=250.976 | | E(DIHE)=2232.474 E(IMPR)=85.204 E(VDW )=1536.186 E(ELEC)=-22948.037 | | E(HARM)=0.000 E(CDIH)=8.586 E(NCS )=0.000 E(NOE )=22.724 | | 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= 57 ------ stepsize= 0.0003 ----------------------- | Etotal =-18226.055 grad(E)=1.260 E(BOND)=586.840 E(ANGL)=250.782 | | E(DIHE)=2232.293 E(IMPR)=85.686 E(VDW )=1538.266 E(ELEC)=-22951.061 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=22.600 | | E(COUP)=0.000 E(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 =-18226.084 grad(E)=1.134 E(BOND)=586.912 E(ANGL)=250.753 | | E(DIHE)=2232.309 E(IMPR)=85.503 E(VDW )=1538.058 E(ELEC)=-22950.770 | | E(HARM)=0.000 E(CDIH)=8.540 E(NCS )=0.000 E(NOE )=22.611 | | E(COUP)=0.000 E(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 =-18227.150 grad(E)=1.760 E(BOND)=586.326 E(ANGL)=251.197 | | E(DIHE)=2232.263 E(IMPR)=86.172 E(VDW )=1540.100 E(ELEC)=-22954.262 | | E(HARM)=0.000 E(CDIH)=8.567 E(NCS )=0.000 E(NOE )=22.488 | | 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= 60 ------ stepsize= -0.0001 ----------------------- | Etotal =-18227.708 grad(E)=1.028 E(BOND)=586.393 E(ANGL)=250.933 | | E(DIHE)=2232.275 E(IMPR)=85.251 E(VDW )=1539.330 E(ELEC)=-22952.974 | | E(HARM)=0.000 E(CDIH)=8.553 E(NCS )=0.000 E(NOE )=22.532 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 61 ------ stepsize= 0.0002 ----------------------- | Etotal =-18229.567 grad(E)=0.754 E(BOND)=586.293 E(ANGL)=250.992 | | E(DIHE)=2232.277 E(IMPR)=84.816 E(VDW )=1540.430 E(ELEC)=-22955.427 | | E(HARM)=0.000 E(CDIH)=8.586 E(NCS )=0.000 E(NOE )=22.465 | | E(COUP)=0.000 E(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 =-18229.905 grad(E)=1.047 E(BOND)=586.467 E(ANGL)=251.180 | | E(DIHE)=2232.283 E(IMPR)=84.967 E(VDW )=1541.161 E(ELEC)=-22957.006 | | E(HARM)=0.000 E(CDIH)=8.618 E(NCS )=0.000 E(NOE )=22.424 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 63 ------ stepsize= 0.0003 ----------------------- | Etotal =-18231.616 grad(E)=1.427 E(BOND)=587.450 E(ANGL)=250.909 | | E(DIHE)=2232.179 E(IMPR)=85.566 E(VDW )=1543.005 E(ELEC)=-22961.703 | | E(HARM)=0.000 E(CDIH)=8.636 E(NCS )=0.000 E(NOE )=22.340 | | E(COUP)=0.000 E(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 =-18231.704 grad(E)=1.154 E(BOND)=587.204 E(ANGL)=250.913 | | E(DIHE)=2232.195 E(IMPR)=85.188 E(VDW )=1542.662 E(ELEC)=-22960.852 | | E(HARM)=0.000 E(CDIH)=8.632 E(NCS )=0.000 E(NOE )=22.355 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 65 ------ stepsize= 0.0002 ----------------------- | Etotal =-18233.949 grad(E)=0.863 E(BOND)=588.007 E(ANGL)=250.334 | | E(DIHE)=2232.039 E(IMPR)=85.151 E(VDW )=1544.166 E(ELEC)=-22964.540 | | E(HARM)=0.000 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=22.301 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 66 ------ stepsize= 0.0001 ----------------------- | Etotal =-18234.095 grad(E)=1.083 E(BOND)=588.405 E(ANGL)=250.249 | | E(DIHE)=2231.992 E(IMPR)=85.459 E(VDW )=1544.678 E(ELEC)=-22965.750 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=22.285 | | 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= 67 ------ stepsize= 0.0002 ----------------------- | Etotal =-18235.786 grad(E)=1.264 E(BOND)=589.431 E(ANGL)=249.977 | | E(DIHE)=2231.873 E(IMPR)=85.546 E(VDW )=1546.568 E(ELEC)=-22969.978 | | E(HARM)=0.000 E(CDIH)=8.560 E(NCS )=0.000 E(NOE )=22.239 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18235.850 grad(E)=1.048 E(BOND)=589.203 E(ANGL)=249.980 | | E(DIHE)=2231.890 E(IMPR)=85.315 E(VDW )=1546.257 E(ELEC)=-22969.302 | | E(HARM)=0.000 E(CDIH)=8.563 E(NCS )=0.000 E(NOE )=22.246 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18237.627 grad(E)=0.836 E(BOND)=589.878 E(ANGL)=250.021 | | E(DIHE)=2231.825 E(IMPR)=85.039 E(VDW )=1547.690 E(ELEC)=-22972.858 | | E(HARM)=0.000 E(CDIH)=8.562 E(NCS )=0.000 E(NOE )=22.216 | | 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= 70 ------ stepsize= 0.0000 ----------------------- | Etotal =-18237.638 grad(E)=0.904 E(BOND)=589.971 E(ANGL)=250.045 | | E(DIHE)=2231.821 E(IMPR)=85.098 E(VDW )=1547.818 E(ELEC)=-22973.166 | | E(HARM)=0.000 E(CDIH)=8.562 E(NCS )=0.000 E(NOE )=22.213 | | E(COUP)=0.000 E(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 =-18239.449 grad(E)=0.638 E(BOND)=590.294 E(ANGL)=250.289 | | E(DIHE)=2231.753 E(IMPR)=84.716 E(VDW )=1548.953 E(ELEC)=-22976.200 | | E(HARM)=0.000 E(CDIH)=8.555 E(NCS )=0.000 E(NOE )=22.191 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 72 ------ stepsize= 0.0001 ----------------------- | Etotal =-18239.714 grad(E)=0.856 E(BOND)=590.697 E(ANGL)=250.561 | | E(DIHE)=2231.724 E(IMPR)=84.840 E(VDW )=1549.606 E(ELEC)=-22977.882 | | E(HARM)=0.000 E(CDIH)=8.558 E(NCS )=0.000 E(NOE )=22.180 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 73 ------ stepsize= 0.0003 ----------------------- | Etotal =-18241.536 grad(E)=1.070 E(BOND)=590.829 E(ANGL)=250.857 | | E(DIHE)=2231.528 E(IMPR)=85.270 E(VDW )=1551.244 E(ELEC)=-22981.875 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=22.148 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 74 ------ stepsize= 0.0000 ----------------------- | Etotal =-18241.536 grad(E)=1.052 E(BOND)=590.818 E(ANGL)=250.847 | | E(DIHE)=2231.531 E(IMPR)=85.247 E(VDW )=1551.216 E(ELEC)=-22981.809 | | E(HARM)=0.000 E(CDIH)=8.466 E(NCS )=0.000 E(NOE )=22.148 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 75 ------ stepsize= 0.0002 ----------------------- | Etotal =-18242.419 grad(E)=1.445 E(BOND)=590.673 E(ANGL)=250.927 | | E(DIHE)=2231.399 E(IMPR)=86.024 E(VDW )=1552.912 E(ELEC)=-22984.927 | | E(HARM)=0.000 E(CDIH)=8.448 E(NCS )=0.000 E(NOE )=22.125 | | 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= 76 ------ stepsize= -0.0001 ----------------------- | Etotal =-18242.738 grad(E)=0.883 E(BOND)=590.632 E(ANGL)=250.838 | | E(DIHE)=2231.442 E(IMPR)=85.312 E(VDW )=1552.323 E(ELEC)=-22983.870 | | E(HARM)=0.000 E(CDIH)=8.452 E(NCS )=0.000 E(NOE )=22.132 | | 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= 77 ------ stepsize= 0.0001 ----------------------- | Etotal =-18244.067 grad(E)=0.634 E(BOND)=590.013 E(ANGL)=250.470 | | E(DIHE)=2231.386 E(IMPR)=85.181 E(VDW )=1553.198 E(ELEC)=-22984.932 | | E(HARM)=0.000 E(CDIH)=8.483 E(NCS )=0.000 E(NOE )=22.134 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18244.733 grad(E)=0.884 E(BOND)=589.537 E(ANGL)=250.217 | | E(DIHE)=2231.319 E(IMPR)=85.455 E(VDW )=1554.435 E(ELEC)=-22986.375 | | E(HARM)=0.000 E(CDIH)=8.539 E(NCS )=0.000 E(NOE )=22.138 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 79 ------ stepsize= 0.0003 ----------------------- | Etotal =-18245.109 grad(E)=1.821 E(BOND)=589.068 E(ANGL)=249.945 | | E(DIHE)=2231.297 E(IMPR)=87.001 E(VDW )=1556.912 E(ELEC)=-22990.054 | | E(HARM)=0.000 E(CDIH)=8.509 E(NCS )=0.000 E(NOE )=22.212 | | E(COUP)=0.000 E(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= -0.0002 ----------------------- | Etotal =-18245.834 grad(E)=0.926 E(BOND)=589.138 E(ANGL)=249.976 | | E(DIHE)=2231.303 E(IMPR)=85.675 E(VDW )=1555.786 E(ELEC)=-22988.410 | | E(HARM)=0.000 E(CDIH)=8.520 E(NCS )=0.000 E(NOE )=22.178 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 81 ------ stepsize= 0.0002 ----------------------- | Etotal =-18247.200 grad(E)=0.594 E(BOND)=588.931 E(ANGL)=250.040 | | E(DIHE)=2231.404 E(IMPR)=85.430 E(VDW )=1557.306 E(ELEC)=-22991.010 | | E(HARM)=0.000 E(CDIH)=8.452 E(NCS )=0.000 E(NOE )=22.247 | | E(COUP)=0.000 E(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 =-18247.284 grad(E)=0.726 E(BOND)=588.968 E(ANGL)=250.125 | | E(DIHE)=2231.439 E(IMPR)=85.514 E(VDW )=1557.797 E(ELEC)=-22991.831 | | E(HARM)=0.000 E(CDIH)=8.434 E(NCS )=0.000 E(NOE )=22.270 | | 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= 83 ------ stepsize= 0.0002 ----------------------- | Etotal =-18248.447 grad(E)=0.614 E(BOND)=588.667 E(ANGL)=250.380 | | E(DIHE)=2231.461 E(IMPR)=85.231 E(VDW )=1559.178 E(ELEC)=-22994.112 | | E(HARM)=0.000 E(CDIH)=8.409 E(NCS )=0.000 E(NOE )=22.337 | | E(COUP)=0.000 E(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 =-18248.574 grad(E)=0.830 E(BOND)=588.630 E(ANGL)=250.562 | | E(DIHE)=2231.477 E(IMPR)=85.318 E(VDW )=1559.819 E(ELEC)=-22995.151 | | E(HARM)=0.000 E(CDIH)=8.401 E(NCS )=0.000 E(NOE )=22.369 | | E(COUP)=0.000 E(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 =-18249.608 grad(E)=0.946 E(BOND)=588.550 E(ANGL)=250.569 | | E(DIHE)=2231.667 E(IMPR)=85.186 E(VDW )=1561.996 E(ELEC)=-22998.499 | | E(HARM)=0.000 E(CDIH)=8.460 E(NCS )=0.000 E(NOE )=22.464 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 86 ------ stepsize= 0.0000 ----------------------- | Etotal =-18249.650 grad(E)=0.778 E(BOND)=588.517 E(ANGL)=250.541 | | E(DIHE)=2231.634 E(IMPR)=85.075 E(VDW )=1561.631 E(ELEC)=-22997.946 | | E(HARM)=0.000 E(CDIH)=8.449 E(NCS )=0.000 E(NOE )=22.448 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18250.833 grad(E)=0.643 E(BOND)=588.575 E(ANGL)=250.067 | | E(DIHE)=2231.731 E(IMPR)=84.830 E(VDW )=1563.296 E(ELEC)=-23000.338 | | E(HARM)=0.000 E(CDIH)=8.503 E(NCS )=0.000 E(NOE )=22.502 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 88 ------ stepsize= 0.0001 ----------------------- | Etotal =-18250.907 grad(E)=0.811 E(BOND)=588.666 E(ANGL)=249.966 | | E(DIHE)=2231.767 E(IMPR)=84.917 E(VDW )=1563.835 E(ELEC)=-23001.099 | | E(HARM)=0.000 E(CDIH)=8.522 E(NCS )=0.000 E(NOE )=22.520 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 89 ------ stepsize= 0.0003 ----------------------- | Etotal =-18251.914 grad(E)=1.040 E(BOND)=589.589 E(ANGL)=249.399 | | E(DIHE)=2231.604 E(IMPR)=85.225 E(VDW )=1566.145 E(ELEC)=-23004.946 | | E(HARM)=0.000 E(CDIH)=8.502 E(NCS )=0.000 E(NOE )=22.567 | | 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= 90 ------ stepsize= 0.0000 ----------------------- | Etotal =-18251.956 grad(E)=0.859 E(BOND)=589.397 E(ANGL)=249.463 | | E(DIHE)=2231.629 E(IMPR)=85.044 E(VDW )=1565.759 E(ELEC)=-23004.311 | | E(HARM)=0.000 E(CDIH)=8.504 E(NCS )=0.000 E(NOE )=22.558 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 91 ------ stepsize= 0.0002 ----------------------- | Etotal =-18253.054 grad(E)=0.696 E(BOND)=590.397 E(ANGL)=249.213 | | E(DIHE)=2231.474 E(IMPR)=85.090 E(VDW )=1567.703 E(ELEC)=-23007.966 | | E(HARM)=0.000 E(CDIH)=8.461 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 | ------------------------------------------------------------------------------- --------------- cycle= 92 ------ stepsize= 0.0000 ----------------------- | Etotal =-18253.056 grad(E)=0.730 E(BOND)=590.457 E(ANGL)=249.207 | | E(DIHE)=2231.467 E(IMPR)=85.124 E(VDW )=1567.801 E(ELEC)=-23008.147 | | E(HARM)=0.000 E(CDIH)=8.459 E(NCS )=0.000 E(NOE )=22.576 | | E(COUP)=0.000 E(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 =-18254.074 grad(E)=0.626 E(BOND)=591.100 E(ANGL)=249.047 | | E(DIHE)=2231.454 E(IMPR)=84.950 E(VDW )=1569.318 E(ELEC)=-23010.967 | | E(HARM)=0.000 E(CDIH)=8.447 E(NCS )=0.000 E(NOE )=22.577 | | 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= 94 ------ stepsize= 0.0001 ----------------------- | Etotal =-18254.167 grad(E)=0.829 E(BOND)=591.448 E(ANGL)=249.036 | | E(DIHE)=2231.451 E(IMPR)=85.046 E(VDW )=1569.945 E(ELEC)=-23012.115 | | E(HARM)=0.000 E(CDIH)=8.445 E(NCS )=0.000 E(NOE )=22.578 | | E(COUP)=0.000 E(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 =-18254.939 grad(E)=0.937 E(BOND)=592.350 E(ANGL)=248.749 | | E(DIHE)=2231.373 E(IMPR)=85.170 E(VDW )=1572.046 E(ELEC)=-23015.661 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=22.589 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 96 ------ stepsize= -0.0001 ----------------------- | Etotal =-18255.018 grad(E)=0.694 E(BOND)=592.090 E(ANGL)=248.789 | | E(DIHE)=2231.389 E(IMPR)=84.968 E(VDW )=1571.551 E(ELEC)=-23014.834 | | E(HARM)=0.000 E(CDIH)=8.443 E(NCS )=0.000 E(NOE )=22.586 | | 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= 97 ------ stepsize= 0.0002 ----------------------- | Etotal =-18255.949 grad(E)=0.485 E(BOND)=592.015 E(ANGL)=248.559 | | E(DIHE)=2231.292 E(IMPR)=84.902 E(VDW )=1572.580 E(ELEC)=-23016.322 | | E(HARM)=0.000 E(CDIH)=8.425 E(NCS )=0.000 E(NOE )=22.600 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18256.350 grad(E)=0.668 E(BOND)=592.180 E(ANGL)=248.452 | | E(DIHE)=2231.181 E(IMPR)=85.076 E(VDW )=1573.852 E(ELEC)=-23018.122 | | E(HARM)=0.000 E(CDIH)=8.413 E(NCS )=0.000 E(NOE )=22.620 | | 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= 99 ------ stepsize= 0.0004 ----------------------- | Etotal =-18257.490 grad(E)=0.852 E(BOND)=591.851 E(ANGL)=248.517 | | E(DIHE)=2231.136 E(IMPR)=85.133 E(VDW )=1575.884 E(ELEC)=-23021.023 | | E(HARM)=0.000 E(CDIH)=8.384 E(NCS )=0.000 E(NOE )=22.628 | | 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= 100 ------ stepsize= 0.0000 ----------------------- | Etotal =-18257.496 grad(E)=0.793 E(BOND)=591.852 E(ANGL)=248.499 | | E(DIHE)=2231.139 E(IMPR)=85.084 E(VDW )=1575.743 E(ELEC)=-23020.827 | | E(HARM)=0.000 E(CDIH)=8.386 E(NCS )=0.000 E(NOE )=22.627 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18258.289 grad(E)=1.016 E(BOND)=591.818 E(ANGL)=248.642 | | E(DIHE)=2231.005 E(IMPR)=85.234 E(VDW )=1577.672 E(ELEC)=-23023.749 | | E(HARM)=0.000 E(CDIH)=8.465 E(NCS )=0.000 E(NOE )=22.624 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 102 ------ stepsize= -0.0001 ----------------------- | Etotal =-18258.373 grad(E)=0.755 E(BOND)=591.775 E(ANGL)=248.572 | | E(DIHE)=2231.035 E(IMPR)=85.027 E(VDW )=1577.212 E(ELEC)=-23023.062 | | E(HARM)=0.000 E(CDIH)=8.444 E(NCS )=0.000 E(NOE )=22.624 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 103 ------ stepsize= 0.0002 ----------------------- | Etotal =-18259.254 grad(E)=0.640 E(BOND)=591.741 E(ANGL)=248.459 | | E(DIHE)=2230.895 E(IMPR)=85.009 E(VDW )=1578.639 E(ELEC)=-23025.175 | | E(HARM)=0.000 E(CDIH)=8.557 E(NCS )=0.000 E(NOE )=22.621 | | 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= 104 ------ stepsize= 0.0000 ----------------------- | Etotal =-18259.265 grad(E)=0.712 E(BOND)=591.755 E(ANGL)=248.458 | | E(DIHE)=2230.879 E(IMPR)=85.068 E(VDW )=1578.815 E(ELEC)=-23025.431 | | E(HARM)=0.000 E(CDIH)=8.571 E(NCS )=0.000 E(NOE )=22.620 | | 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= 105 ------ stepsize= 0.0002 ----------------------- | Etotal =-18260.109 grad(E)=0.672 E(BOND)=591.616 E(ANGL)=248.194 | | E(DIHE)=2230.858 E(IMPR)=85.086 E(VDW )=1580.227 E(ELEC)=-23027.357 | | E(HARM)=0.000 E(CDIH)=8.647 E(NCS )=0.000 E(NOE )=22.621 | | 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= 106 ------ stepsize= 0.0000 ----------------------- | Etotal =-18260.112 grad(E)=0.714 E(BOND)=591.618 E(ANGL)=248.185 | | E(DIHE)=2230.857 E(IMPR)=85.118 E(VDW )=1580.319 E(ELEC)=-23027.480 | | E(HARM)=0.000 E(CDIH)=8.652 E(NCS )=0.000 E(NOE )=22.621 | | 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= 107 ------ stepsize= 0.0002 ----------------------- | Etotal =-18260.955 grad(E)=0.635 E(BOND)=591.393 E(ANGL)=247.982 | | E(DIHE)=2231.034 E(IMPR)=84.964 E(VDW )=1581.744 E(ELEC)=-23029.312 | | E(HARM)=0.000 E(CDIH)=8.622 E(NCS )=0.000 E(NOE )=22.618 | | E(COUP)=0.000 E(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 =-18260.955 grad(E)=0.634 E(BOND)=591.393 E(ANGL)=247.982 | | E(DIHE)=2231.034 E(IMPR)=84.964 E(VDW )=1581.743 E(ELEC)=-23029.311 | | E(HARM)=0.000 E(CDIH)=8.622 E(NCS )=0.000 E(NOE )=22.618 | | E(COUP)=0.000 E(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 =-18261.803 grad(E)=0.586 E(BOND)=591.050 E(ANGL)=247.961 | | E(DIHE)=2231.118 E(IMPR)=84.875 E(VDW )=1582.805 E(ELEC)=-23030.791 | | E(HARM)=0.000 E(CDIH)=8.574 E(NCS )=0.000 E(NOE )=22.606 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 110 ------ stepsize= 0.0001 ----------------------- | Etotal =-18261.868 grad(E)=0.764 E(BOND)=590.993 E(ANGL)=247.997 | | E(DIHE)=2231.150 E(IMPR)=84.963 E(VDW )=1583.194 E(ELEC)=-23031.325 | | E(HARM)=0.000 E(CDIH)=8.559 E(NCS )=0.000 E(NOE )=22.601 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 111 ------ stepsize= 0.0002 ----------------------- | Etotal =-18262.584 grad(E)=0.796 E(BOND)=591.107 E(ANGL)=248.261 | | E(DIHE)=2231.149 E(IMPR)=84.967 E(VDW )=1584.644 E(ELEC)=-23033.895 | | E(HARM)=0.000 E(CDIH)=8.595 E(NCS )=0.000 E(NOE )=22.587 | | 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= 112 ------ stepsize= 0.0000 ----------------------- | Etotal =-18262.619 grad(E)=0.641 E(BOND)=591.057 E(ANGL)=248.196 | | E(DIHE)=2231.149 E(IMPR)=84.858 E(VDW )=1584.384 E(ELEC)=-23033.440 | | E(HARM)=0.000 E(CDIH)=8.588 E(NCS )=0.000 E(NOE )=22.589 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 113 ------ stepsize= 0.0002 ----------------------- | Etotal =-18263.427 grad(E)=0.437 E(BOND)=591.354 E(ANGL)=248.156 | | E(DIHE)=2231.211 E(IMPR)=84.727 E(VDW )=1585.242 E(ELEC)=-23035.380 | | E(HARM)=0.000 E(CDIH)=8.680 E(NCS )=0.000 E(NOE )=22.582 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18263.743 grad(E)=0.580 E(BOND)=591.914 E(ANGL)=248.255 | | E(DIHE)=2231.289 E(IMPR)=84.764 E(VDW )=1586.230 E(ELEC)=-23037.568 | | E(HARM)=0.000 E(CDIH)=8.797 E(NCS )=0.000 E(NOE )=22.576 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18264.663 grad(E)=0.740 E(BOND)=592.438 E(ANGL)=247.987 | | E(DIHE)=2231.445 E(IMPR)=84.914 E(VDW )=1587.783 E(ELEC)=-23040.512 | | E(HARM)=0.000 E(CDIH)=8.754 E(NCS )=0.000 E(NOE )=22.529 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 116 ------ stepsize= 0.0000 ----------------------- | Etotal =-18264.663 grad(E)=0.742 E(BOND)=592.441 E(ANGL)=247.987 | | E(DIHE)=2231.446 E(IMPR)=84.916 E(VDW )=1587.788 E(ELEC)=-23040.522 | | E(HARM)=0.000 E(CDIH)=8.754 E(NCS )=0.000 E(NOE )=22.528 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18265.175 grad(E)=0.995 E(BOND)=592.903 E(ANGL)=247.841 | | E(DIHE)=2231.486 E(IMPR)=85.280 E(VDW )=1589.277 E(ELEC)=-23043.160 | | E(HARM)=0.000 E(CDIH)=8.744 E(NCS )=0.000 E(NOE )=22.455 | | E(COUP)=0.000 E(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= -0.0001 ----------------------- | Etotal =-18265.300 grad(E)=0.651 E(BOND)=592.716 E(ANGL)=247.852 | | E(DIHE)=2231.472 E(IMPR)=84.973 E(VDW )=1588.815 E(ELEC)=-23042.352 | | E(HARM)=0.000 E(CDIH)=8.745 E(NCS )=0.000 E(NOE )=22.477 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 119 ------ stepsize= 0.0002 ----------------------- | Etotal =-18265.990 grad(E)=0.467 E(BOND)=592.790 E(ANGL)=247.728 | | E(DIHE)=2231.465 E(IMPR)=84.918 E(VDW )=1589.591 E(ELEC)=-23043.689 | | E(HARM)=0.000 E(CDIH)=8.779 E(NCS )=0.000 E(NOE )=22.429 | | E(COUP)=0.000 E(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 =-18266.142 grad(E)=0.649 E(BOND)=592.940 E(ANGL)=247.692 | | E(DIHE)=2231.466 E(IMPR)=85.061 E(VDW )=1590.173 E(ELEC)=-23044.674 | | E(HARM)=0.000 E(CDIH)=8.806 E(NCS )=0.000 E(NOE )=22.393 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 121 ------ stepsize= 0.0003 ----------------------- | Etotal =-18266.858 grad(E)=0.767 E(BOND)=593.279 E(ANGL)=247.639 | | E(DIHE)=2231.607 E(IMPR)=85.018 E(VDW )=1591.614 E(ELEC)=-23047.182 | | E(HARM)=0.000 E(CDIH)=8.835 E(NCS )=0.000 E(NOE )=22.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 122 ------ stepsize= 0.0000 ----------------------- | Etotal =-18266.874 grad(E)=0.661 E(BOND)=593.211 E(ANGL)=247.631 | | E(DIHE)=2231.587 E(IMPR)=84.956 E(VDW )=1591.423 E(ELEC)=-23046.854 | | E(HARM)=0.000 E(CDIH)=8.830 E(NCS )=0.000 E(NOE )=22.340 | | E(COUP)=0.000 E(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 =-18267.672 grad(E)=0.588 E(BOND)=593.427 E(ANGL)=247.725 | | E(DIHE)=2231.688 E(IMPR)=84.957 E(VDW )=1592.710 E(ELEC)=-23049.227 | | E(HARM)=0.000 E(CDIH)=8.734 E(NCS )=0.000 E(NOE )=22.315 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 124 ------ stepsize= 0.0000 ----------------------- | Etotal =-18267.678 grad(E)=0.642 E(BOND)=593.465 E(ANGL)=247.745 | | E(DIHE)=2231.699 E(IMPR)=84.998 E(VDW )=1592.838 E(ELEC)=-23049.460 | | E(HARM)=0.000 E(CDIH)=8.724 E(NCS )=0.000 E(NOE )=22.312 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 125 ------ stepsize= 0.0002 ----------------------- | Etotal =-18268.480 grad(E)=0.628 E(BOND)=593.397 E(ANGL)=247.982 | | E(DIHE)=2231.622 E(IMPR)=84.971 E(VDW )=1594.150 E(ELEC)=-23051.491 | | E(HARM)=0.000 E(CDIH)=8.587 E(NCS )=0.000 E(NOE )=22.302 | | E(COUP)=0.000 E(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 =-18268.483 grad(E)=0.666 E(BOND)=593.404 E(ANGL)=248.004 | | E(DIHE)=2231.618 E(IMPR)=84.995 E(VDW )=1594.232 E(ELEC)=-23051.617 | | E(HARM)=0.000 E(CDIH)=8.579 E(NCS )=0.000 E(NOE )=22.301 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 127 ------ stepsize= 0.0002 ----------------------- | Etotal =-18269.029 grad(E)=0.824 E(BOND)=593.063 E(ANGL)=247.932 | | E(DIHE)=2231.630 E(IMPR)=84.985 E(VDW )=1595.554 E(ELEC)=-23053.069 | | E(HARM)=0.000 E(CDIH)=8.582 E(NCS )=0.000 E(NOE )=22.295 | | 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= 128 ------ stepsize= -0.0001 ----------------------- | Etotal =-18269.092 grad(E)=0.603 E(BOND)=593.114 E(ANGL)=247.927 | | E(DIHE)=2231.625 E(IMPR)=84.854 E(VDW )=1595.228 E(ELEC)=-23052.717 | | E(HARM)=0.000 E(CDIH)=8.581 E(NCS )=0.000 E(NOE )=22.296 | | E(COUP)=0.000 E(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 =-18269.783 grad(E)=0.411 E(BOND)=592.757 E(ANGL)=247.574 | | E(DIHE)=2231.697 E(IMPR)=84.646 E(VDW )=1596.008 E(ELEC)=-23053.442 | | E(HARM)=0.000 E(CDIH)=8.681 E(NCS )=0.000 E(NOE )=22.297 | | E(COUP)=0.000 E(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 =-18269.910 grad(E)=0.550 E(BOND)=592.633 E(ANGL)=247.409 | | E(DIHE)=2231.749 E(IMPR)=84.639 E(VDW )=1596.524 E(ELEC)=-23053.912 | | E(HARM)=0.000 E(CDIH)=8.751 E(NCS )=0.000 E(NOE )=22.297 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18270.470 grad(E)=0.862 E(BOND)=592.513 E(ANGL)=247.427 | | E(DIHE)=2231.695 E(IMPR)=84.763 E(VDW )=1597.627 E(ELEC)=-23055.569 | | E(HARM)=0.000 E(CDIH)=8.761 E(NCS )=0.000 E(NOE )=22.314 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18270.489 grad(E)=0.725 E(BOND)=592.511 E(ANGL)=247.411 | | E(DIHE)=2231.703 E(IMPR)=84.676 E(VDW )=1597.456 E(ELEC)=-23055.315 | | E(HARM)=0.000 E(CDIH)=8.759 E(NCS )=0.000 E(NOE )=22.311 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18271.144 grad(E)=0.473 E(BOND)=592.642 E(ANGL)=247.697 | | E(DIHE)=2231.623 E(IMPR)=84.456 E(VDW )=1598.412 E(ELEC)=-23057.021 | | E(HARM)=0.000 E(CDIH)=8.720 E(NCS )=0.000 E(NOE )=22.328 | | E(COUP)=0.000 E(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 =-18271.155 grad(E)=0.532 E(BOND)=592.682 E(ANGL)=247.754 | | E(DIHE)=2231.612 E(IMPR)=84.470 E(VDW )=1598.556 E(ELEC)=-23057.274 | | E(HARM)=0.000 E(CDIH)=8.715 E(NCS )=0.000 E(NOE )=22.331 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18271.723 grad(E)=0.389 E(BOND)=592.750 E(ANGL)=247.826 | | E(DIHE)=2231.568 E(IMPR)=84.397 E(VDW )=1599.095 E(ELEC)=-23058.409 | | E(HARM)=0.000 E(CDIH)=8.717 E(NCS )=0.000 E(NOE )=22.333 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 136 ------ stepsize= 0.0002 ----------------------- | Etotal =-18272.026 grad(E)=0.555 E(BOND)=593.024 E(ANGL)=248.031 | | E(DIHE)=2231.510 E(IMPR)=84.499 E(VDW )=1599.883 E(ELEC)=-23060.033 | | E(HARM)=0.000 E(CDIH)=8.724 E(NCS )=0.000 E(NOE )=22.337 | | E(COUP)=0.000 E(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= 0.0004 ----------------------- | Etotal =-18272.536 grad(E)=0.877 E(BOND)=593.341 E(ANGL)=247.709 | | E(DIHE)=2231.410 E(IMPR)=84.900 E(VDW )=1601.193 E(ELEC)=-23062.277 | | E(HARM)=0.000 E(CDIH)=8.854 E(NCS )=0.000 E(NOE )=22.334 | | 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= 138 ------ stepsize= -0.0001 ----------------------- | Etotal =-18272.642 grad(E)=0.600 E(BOND)=593.194 E(ANGL)=247.768 | | E(DIHE)=2231.438 E(IMPR)=84.627 E(VDW )=1600.803 E(ELEC)=-23061.621 | | E(HARM)=0.000 E(CDIH)=8.814 E(NCS )=0.000 E(NOE )=22.335 | | E(COUP)=0.000 E(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 =-18273.192 grad(E)=0.641 E(BOND)=593.293 E(ANGL)=247.502 | | E(DIHE)=2231.452 E(IMPR)=84.654 E(VDW )=1601.726 E(ELEC)=-23063.037 | | E(HARM)=0.000 E(CDIH)=8.882 E(NCS )=0.000 E(NOE )=22.336 | | 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= 140 ------ stepsize= 0.0000 ----------------------- | Etotal =-18273.198 grad(E)=0.575 E(BOND)=593.272 E(ANGL)=247.519 | | E(DIHE)=2231.450 E(IMPR)=84.614 E(VDW )=1601.636 E(ELEC)=-23062.900 | | E(HARM)=0.000 E(CDIH)=8.875 E(NCS )=0.000 E(NOE )=22.336 | | 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= 141 ------ stepsize= 0.0002 ----------------------- | Etotal =-18273.786 grad(E)=0.451 E(BOND)=593.478 E(ANGL)=247.365 | | E(DIHE)=2231.463 E(IMPR)=84.591 E(VDW )=1602.425 E(ELEC)=-23064.302 | | E(HARM)=0.000 E(CDIH)=8.850 E(NCS )=0.000 E(NOE )=22.344 | | E(COUP)=0.000 E(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 =-18273.804 grad(E)=0.529 E(BOND)=593.546 E(ANGL)=247.349 | | E(DIHE)=2231.466 E(IMPR)=84.643 E(VDW )=1602.590 E(ELEC)=-23064.590 | | E(HARM)=0.000 E(CDIH)=8.845 E(NCS )=0.000 E(NOE )=22.346 | | E(COUP)=0.000 E(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 =-18274.329 grad(E)=0.591 E(BOND)=593.802 E(ANGL)=247.422 | | E(DIHE)=2231.474 E(IMPR)=84.667 E(VDW )=1603.381 E(ELEC)=-23066.245 | | E(HARM)=0.000 E(CDIH)=8.812 E(NCS )=0.000 E(NOE )=22.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 144 ------ stepsize= 0.0000 ----------------------- | Etotal =-18274.329 grad(E)=0.595 E(BOND)=593.804 E(ANGL)=247.423 | | E(DIHE)=2231.474 E(IMPR)=84.670 E(VDW )=1603.387 E(ELEC)=-23066.258 | | E(HARM)=0.000 E(CDIH)=8.812 E(NCS )=0.000 E(NOE )=22.358 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 145 ------ stepsize= 0.0002 ----------------------- | Etotal =-18274.828 grad(E)=0.556 E(BOND)=594.029 E(ANGL)=247.554 | | E(DIHE)=2231.486 E(IMPR)=84.536 E(VDW )=1604.169 E(ELEC)=-23067.802 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=22.374 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 146 ------ stepsize= 0.0000 ----------------------- | Etotal =-18274.829 grad(E)=0.529 E(BOND)=594.014 E(ANGL)=247.544 | | E(DIHE)=2231.486 E(IMPR)=84.527 E(VDW )=1604.132 E(ELEC)=-23067.729 | | E(HARM)=0.000 E(CDIH)=8.825 E(NCS )=0.000 E(NOE )=22.373 | | E(COUP)=0.000 E(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 =-18275.328 grad(E)=0.461 E(BOND)=593.888 E(ANGL)=247.501 | | E(DIHE)=2231.464 E(IMPR)=84.387 E(VDW )=1604.700 E(ELEC)=-23068.535 | | E(HARM)=0.000 E(CDIH)=8.877 E(NCS )=0.000 E(NOE )=22.390 | | E(COUP)=0.000 E(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 =-18275.366 grad(E)=0.596 E(BOND)=593.875 E(ANGL)=247.507 | | E(DIHE)=2231.458 E(IMPR)=84.419 E(VDW )=1604.907 E(ELEC)=-23068.824 | | E(HARM)=0.000 E(CDIH)=8.896 E(NCS )=0.000 E(NOE )=22.396 | | E(COUP)=0.000 E(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 =-18275.872 grad(E)=0.533 E(BOND)=593.554 E(ANGL)=247.460 | | E(DIHE)=2231.448 E(IMPR)=84.258 E(VDW )=1605.701 E(ELEC)=-23069.665 | | E(HARM)=0.000 E(CDIH)=8.950 E(NCS )=0.000 E(NOE )=22.422 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18275.873 grad(E)=0.503 E(BOND)=593.566 E(ANGL)=247.458 | | E(DIHE)=2231.449 E(IMPR)=84.248 E(VDW )=1605.657 E(ELEC)=-23069.619 | | E(HARM)=0.000 E(CDIH)=8.947 E(NCS )=0.000 E(NOE )=22.420 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 151 ------ stepsize= 0.0002 ----------------------- | Etotal =-18276.395 grad(E)=0.364 E(BOND)=593.278 E(ANGL)=247.294 | | E(DIHE)=2231.436 E(IMPR)=84.263 E(VDW )=1606.178 E(ELEC)=-23070.207 | | E(HARM)=0.000 E(CDIH)=8.930 E(NCS )=0.000 E(NOE )=22.433 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18276.530 grad(E)=0.516 E(BOND)=593.134 E(ANGL)=247.217 | | E(DIHE)=2231.430 E(IMPR)=84.399 E(VDW )=1606.617 E(ELEC)=-23070.690 | | E(HARM)=0.000 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=22.444 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 153 ------ stepsize= 0.0003 ----------------------- | Etotal =-18276.808 grad(E)=0.932 E(BOND)=593.058 E(ANGL)=247.088 | | E(DIHE)=2231.362 E(IMPR)=84.854 E(VDW )=1607.520 E(ELEC)=-23072.076 | | E(HARM)=0.000 E(CDIH)=8.934 E(NCS )=0.000 E(NOE )=22.451 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 154 ------ stepsize= -0.0001 ----------------------- | Etotal =-18276.946 grad(E)=0.562 E(BOND)=593.044 E(ANGL)=247.108 | | E(DIHE)=2231.385 E(IMPR)=84.526 E(VDW )=1607.187 E(ELEC)=-23071.571 | | E(HARM)=0.000 E(CDIH)=8.928 E(NCS )=0.000 E(NOE )=22.448 | | E(COUP)=0.000 E(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 =-18277.452 grad(E)=0.388 E(BOND)=593.015 E(ANGL)=246.987 | | E(DIHE)=2231.393 E(IMPR)=84.486 E(VDW )=1607.721 E(ELEC)=-23072.460 | | E(HARM)=0.000 E(CDIH)=8.962 E(NCS )=0.000 E(NOE )=22.444 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 156 ------ stepsize= 0.0000 ----------------------- | Etotal =-18277.476 grad(E)=0.470 E(BOND)=593.038 E(ANGL)=246.973 | | E(DIHE)=2231.396 E(IMPR)=84.534 E(VDW )=1607.869 E(ELEC)=-23072.700 | | E(HARM)=0.000 E(CDIH)=8.972 E(NCS )=0.000 E(NOE )=22.443 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18277.942 grad(E)=0.404 E(BOND)=592.972 E(ANGL)=246.773 | | E(DIHE)=2231.442 E(IMPR)=84.477 E(VDW )=1608.261 E(ELEC)=-23073.262 | | E(HARM)=0.000 E(CDIH)=8.964 E(NCS )=0.000 E(NOE )=22.431 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18277.980 grad(E)=0.527 E(BOND)=592.982 E(ANGL)=246.720 | | E(DIHE)=2231.461 E(IMPR)=84.529 E(VDW )=1608.414 E(ELEC)=-23073.474 | | E(HARM)=0.000 E(CDIH)=8.962 E(NCS )=0.000 E(NOE )=22.426 | | 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= 159 ------ stepsize= 0.0002 ----------------------- | Etotal =-18278.287 grad(E)=0.759 E(BOND)=592.997 E(ANGL)=246.689 | | E(DIHE)=2231.477 E(IMPR)=84.468 E(VDW )=1608.877 E(ELEC)=-23074.113 | | E(HARM)=0.000 E(CDIH)=8.919 E(NCS )=0.000 E(NOE )=22.400 | | E(COUP)=0.000 E(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 =-18278.343 grad(E)=0.526 E(BOND)=592.969 E(ANGL)=246.681 | | E(DIHE)=2231.472 E(IMPR)=84.388 E(VDW )=1608.744 E(ELEC)=-23073.934 | | E(HARM)=0.000 E(CDIH)=8.930 E(NCS )=0.000 E(NOE )=22.407 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18278.793 grad(E)=0.365 E(BOND)=593.020 E(ANGL)=246.748 | | E(DIHE)=2231.450 E(IMPR)=84.195 E(VDW )=1608.974 E(ELEC)=-23074.473 | | E(HARM)=0.000 E(CDIH)=8.915 E(NCS )=0.000 E(NOE )=22.378 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 162 ------ stepsize= 0.0001 ----------------------- | Etotal =-18278.821 grad(E)=0.452 E(BOND)=593.067 E(ANGL)=246.787 | | E(DIHE)=2231.444 E(IMPR)=84.194 E(VDW )=1609.050 E(ELEC)=-23074.644 | | E(HARM)=0.000 E(CDIH)=8.911 E(NCS )=0.000 E(NOE )=22.368 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 163 ------ stepsize= 0.0002 ----------------------- | Etotal =-18279.251 grad(E)=0.406 E(BOND)=593.404 E(ANGL)=246.740 | | E(DIHE)=2231.437 E(IMPR)=84.205 E(VDW )=1609.189 E(ELEC)=-23075.501 | | E(HARM)=0.000 E(CDIH)=8.953 E(NCS )=0.000 E(NOE )=22.321 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 164 ------ stepsize= 0.0001 ----------------------- | Etotal =-18279.276 grad(E)=0.509 E(BOND)=593.532 E(ANGL)=246.744 | | E(DIHE)=2231.436 E(IMPR)=84.264 E(VDW )=1609.232 E(ELEC)=-23075.758 | | E(HARM)=0.000 E(CDIH)=8.967 E(NCS )=0.000 E(NOE )=22.307 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 165 ------ stepsize= 0.0002 ----------------------- | Etotal =-18279.680 grad(E)=0.498 E(BOND)=594.056 E(ANGL)=246.637 | | E(DIHE)=2231.399 E(IMPR)=84.245 E(VDW )=1609.395 E(ELEC)=-23076.666 | | E(HARM)=0.000 E(CDIH)=9.016 E(NCS )=0.000 E(NOE )=22.239 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18279.685 grad(E)=0.445 E(BOND)=593.994 E(ANGL)=246.641 | | E(DIHE)=2231.402 E(IMPR)=84.219 E(VDW )=1609.378 E(ELEC)=-23076.576 | | E(HARM)=0.000 E(CDIH)=9.011 E(NCS )=0.000 E(NOE )=22.246 | | E(COUP)=0.000 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 707294 intra-atom interactions NBONDS: found 0 intra-atom interactions --------------- cycle= 167 ------ stepsize= 0.0002 ----------------------- | Etotal =-18280.130 grad(E)=0.336 E(BOND)=594.101 E(ANGL)=246.537 | | E(DIHE)=2231.351 E(IMPR)=84.168 E(VDW )=1609.468 E(ELEC)=-23076.936 | | E(HARM)=0.000 E(CDIH)=8.977 E(NCS )=0.000 E(NOE )=22.204 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18280.234 grad(E)=0.484 E(BOND)=594.267 E(ANGL)=246.508 | | E(DIHE)=2231.313 E(IMPR)=84.218 E(VDW )=1609.544 E(ELEC)=-23077.209 | | E(HARM)=0.000 E(CDIH)=8.954 E(NCS )=0.000 E(NOE )=22.172 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18280.396 grad(E)=0.927 E(BOND)=594.181 E(ANGL)=246.282 | | E(DIHE)=2231.304 E(IMPR)=84.591 E(VDW )=1609.650 E(ELEC)=-23077.419 | | E(HARM)=0.000 E(CDIH)=8.903 E(NCS )=0.000 E(NOE )=22.112 | | E(COUP)=0.000 E(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 =-18280.556 grad(E)=0.506 E(BOND)=594.184 E(ANGL)=246.354 | | E(DIHE)=2231.307 E(IMPR)=84.270 E(VDW )=1609.603 E(ELEC)=-23077.334 | | E(HARM)=0.000 E(CDIH)=8.923 E(NCS )=0.000 E(NOE )=22.137 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 171 ------ stepsize= 0.0002 ----------------------- | Etotal =-18280.999 grad(E)=0.323 E(BOND)=593.979 E(ANGL)=246.224 | | E(DIHE)=2231.347 E(IMPR)=84.174 E(VDW )=1609.616 E(ELEC)=-23077.366 | | E(HARM)=0.000 E(CDIH)=8.918 E(NCS )=0.000 E(NOE )=22.109 | | E(COUP)=0.000 E(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= 0.0001 ----------------------- | Etotal =-18281.071 grad(E)=0.416 E(BOND)=593.923 E(ANGL)=246.186 | | E(DIHE)=2231.373 E(IMPR)=84.191 E(VDW )=1609.629 E(ELEC)=-23077.383 | | E(HARM)=0.000 E(CDIH)=8.917 E(NCS )=0.000 E(NOE )=22.093 | | 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= 173 ------ stepsize= 0.0003 ----------------------- | Etotal =-18281.459 grad(E)=0.482 E(BOND)=593.840 E(ANGL)=246.293 | | E(DIHE)=2231.336 E(IMPR)=84.181 E(VDW )=1609.631 E(ELEC)=-23077.753 | | E(HARM)=0.000 E(CDIH)=8.938 E(NCS )=0.000 E(NOE )=22.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 174 ------ stepsize= 0.0000 ----------------------- | Etotal =-18281.463 grad(E)=0.539 E(BOND)=593.840 E(ANGL)=246.313 | | E(DIHE)=2231.331 E(IMPR)=84.205 E(VDW )=1609.632 E(ELEC)=-23077.798 | | E(HARM)=0.000 E(CDIH)=8.941 E(NCS )=0.000 E(NOE )=22.072 | | E(COUP)=0.000 E(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 =-18281.793 grad(E)=0.514 E(BOND)=593.830 E(ANGL)=246.543 | | E(DIHE)=2231.279 E(IMPR)=84.147 E(VDW )=1609.668 E(ELEC)=-23078.272 | | E(HARM)=0.000 E(CDIH)=8.950 E(NCS )=0.000 E(NOE )=22.063 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18281.802 grad(E)=0.437 E(BOND)=593.821 E(ANGL)=246.504 | | E(DIHE)=2231.286 E(IMPR)=84.120 E(VDW )=1609.662 E(ELEC)=-23078.207 | | E(HARM)=0.000 E(CDIH)=8.948 E(NCS )=0.000 E(NOE )=22.064 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18282.136 grad(E)=0.301 E(BOND)=593.669 E(ANGL)=246.510 | | E(DIHE)=2231.281 E(IMPR)=84.050 E(VDW )=1609.699 E(ELEC)=-23078.335 | | E(HARM)=0.000 E(CDIH)=8.925 E(NCS )=0.000 E(NOE )=22.066 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18282.247 grad(E)=0.413 E(BOND)=593.581 E(ANGL)=246.557 | | E(DIHE)=2231.279 E(IMPR)=84.084 E(VDW )=1609.740 E(ELEC)=-23078.462 | | E(HARM)=0.000 E(CDIH)=8.904 E(NCS )=0.000 E(NOE )=22.070 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18282.618 grad(E)=0.470 E(BOND)=593.310 E(ANGL)=246.220 | | E(DIHE)=2231.229 E(IMPR)=84.231 E(VDW )=1609.846 E(ELEC)=-23078.409 | | E(HARM)=0.000 E(CDIH)=8.878 E(NCS )=0.000 E(NOE )=22.076 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 180 ------ stepsize= 0.0000 ----------------------- | Etotal =-18282.619 grad(E)=0.443 E(BOND)=593.320 E(ANGL)=246.235 | | E(DIHE)=2231.232 E(IMPR)=84.211 E(VDW )=1609.839 E(ELEC)=-23078.412 | | E(HARM)=0.000 E(CDIH)=8.880 E(NCS )=0.000 E(NOE )=22.075 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 181 ------ stepsize= 0.0003 ----------------------- | Etotal =-18282.905 grad(E)=0.544 E(BOND)=593.236 E(ANGL)=246.004 | | E(DIHE)=2231.148 E(IMPR)=84.326 E(VDW )=1609.896 E(ELEC)=-23078.494 | | E(HARM)=0.000 E(CDIH)=8.901 E(NCS )=0.000 E(NOE )=22.077 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18282.921 grad(E)=0.434 E(BOND)=593.238 E(ANGL)=246.038 | | E(DIHE)=2231.164 E(IMPR)=84.260 E(VDW )=1609.884 E(ELEC)=-23078.479 | | E(HARM)=0.000 E(CDIH)=8.897 E(NCS )=0.000 E(NOE )=22.077 | | E(COUP)=0.000 E(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 =-18283.268 grad(E)=0.352 E(BOND)=593.454 E(ANGL)=245.948 | | E(DIHE)=2231.134 E(IMPR)=84.241 E(VDW )=1609.853 E(ELEC)=-23078.904 | | E(HARM)=0.000 E(CDIH)=8.926 E(NCS )=0.000 E(NOE )=22.079 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 184 ------ stepsize= 0.0001 ----------------------- | Etotal =-18283.285 grad(E)=0.432 E(BOND)=593.536 E(ANGL)=245.936 | | E(DIHE)=2231.126 E(IMPR)=84.277 E(VDW )=1609.846 E(ELEC)=-23079.021 | | E(HARM)=0.000 E(CDIH)=8.935 E(NCS )=0.000 E(NOE )=22.080 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18283.551 grad(E)=0.576 E(BOND)=594.013 E(ANGL)=245.981 | | E(DIHE)=2231.075 E(IMPR)=84.392 E(VDW )=1609.756 E(ELEC)=-23079.827 | | E(HARM)=0.000 E(CDIH)=8.962 E(NCS )=0.000 E(NOE )=22.097 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 186 ------ stepsize= -0.0001 ----------------------- | Etotal =-18283.572 grad(E)=0.445 E(BOND)=593.898 E(ANGL)=245.962 | | E(DIHE)=2231.085 E(IMPR)=84.317 E(VDW )=1609.774 E(ELEC)=-23079.657 | | E(HARM)=0.000 E(CDIH)=8.956 E(NCS )=0.000 E(NOE )=22.093 | | 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= 187 ------ stepsize= 0.0002 ----------------------- | Etotal =-18283.910 grad(E)=0.347 E(BOND)=594.145 E(ANGL)=246.007 | | E(DIHE)=2231.024 E(IMPR)=84.325 E(VDW )=1609.674 E(ELEC)=-23080.177 | | E(HARM)=0.000 E(CDIH)=8.974 E(NCS )=0.000 E(NOE )=22.118 | | E(COUP)=0.000 E(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= 0.0000 ----------------------- | Etotal =-18283.921 grad(E)=0.412 E(BOND)=594.216 E(ANGL)=246.028 | | E(DIHE)=2231.011 E(IMPR)=84.359 E(VDW )=1609.653 E(ELEC)=-23080.290 | | E(HARM)=0.000 E(CDIH)=8.979 E(NCS )=0.000 E(NOE )=22.124 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 189 ------ stepsize= 0.0002 ----------------------- | Etotal =-18284.181 grad(E)=0.493 E(BOND)=594.325 E(ANGL)=246.010 | | E(DIHE)=2230.985 E(IMPR)=84.388 E(VDW )=1609.534 E(ELEC)=-23080.569 | | E(HARM)=0.000 E(CDIH)=8.987 E(NCS )=0.000 E(NOE )=22.159 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 190 ------ stepsize= 0.0000 ----------------------- | Etotal =-18284.184 grad(E)=0.441 E(BOND)=594.308 E(ANGL)=246.009 | | E(DIHE)=2230.987 E(IMPR)=84.365 E(VDW )=1609.545 E(ELEC)=-23080.540 | | E(HARM)=0.000 E(CDIH)=8.986 E(NCS )=0.000 E(NOE )=22.156 | | E(COUP)=0.000 E(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 =-18284.493 grad(E)=0.326 E(BOND)=594.315 E(ANGL)=245.989 | | E(DIHE)=2231.002 E(IMPR)=84.293 E(VDW )=1609.413 E(ELEC)=-23080.680 | | E(HARM)=0.000 E(CDIH)=8.986 E(NCS )=0.000 E(NOE )=22.188 | | E(COUP)=0.000 E(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 =-18284.502 grad(E)=0.383 E(BOND)=594.330 E(ANGL)=245.994 | | E(DIHE)=2231.006 E(IMPR)=84.308 E(VDW )=1609.387 E(ELEC)=-23080.708 | | E(HARM)=0.000 E(CDIH)=8.987 E(NCS )=0.000 E(NOE )=22.195 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18284.828 grad(E)=0.293 E(BOND)=594.360 E(ANGL)=245.980 | | E(DIHE)=2231.029 E(IMPR)=84.277 E(VDW )=1609.290 E(ELEC)=-23080.943 | | E(HARM)=0.000 E(CDIH)=8.960 E(NCS )=0.000 E(NOE )=22.219 | | E(COUP)=0.000 E(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 =-18284.876 grad(E)=0.403 E(BOND)=594.415 E(ANGL)=245.994 | | E(DIHE)=2231.043 E(IMPR)=84.326 E(VDW )=1609.238 E(ELEC)=-23081.072 | | E(HARM)=0.000 E(CDIH)=8.945 E(NCS )=0.000 E(NOE )=22.234 | | E(COUP)=0.000 E(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= 0.0003 ----------------------- | Etotal =-18285.126 grad(E)=0.589 E(BOND)=594.521 E(ANGL)=246.074 | | E(DIHE)=2230.994 E(IMPR)=84.562 E(VDW )=1609.122 E(ELEC)=-23081.541 | | E(HARM)=0.000 E(CDIH)=8.873 E(NCS )=0.000 E(NOE )=22.270 | | 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= 196 ------ stepsize= -0.0001 ----------------------- | Etotal =-18285.156 grad(E)=0.432 E(BOND)=594.475 E(ANGL)=246.041 | | E(DIHE)=2231.006 E(IMPR)=84.447 E(VDW )=1609.149 E(ELEC)=-23081.425 | | E(HARM)=0.000 E(CDIH)=8.890 E(NCS )=0.000 E(NOE )=22.261 | | 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 | ------------------------------------------------------------------------------- --------------- cycle= 197 ------ stepsize= 0.0002 ----------------------- | Etotal =-18285.433 grad(E)=0.374 E(BOND)=594.380 E(ANGL)=246.100 | | E(DIHE)=2231.035 E(IMPR)=84.416 E(VDW )=1609.080 E(ELEC)=-23081.582 | | E(HARM)=0.000 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=22.285 | | 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= 198 ------ stepsize= 0.0000 ----------------------- | Etotal =-18285.433 grad(E)=0.368 E(BOND)=594.381 E(ANGL)=246.098 | | E(DIHE)=2231.035 E(IMPR)=84.414 E(VDW )=1609.081 E(ELEC)=-23081.580 | | E(HARM)=0.000 E(CDIH)=8.853 E(NCS )=0.000 E(NOE )=22.285 | | 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= 199 ------ stepsize= 0.0002 ----------------------- | Etotal =-18285.718 grad(E)=0.263 E(BOND)=594.143 E(ANGL)=246.017 | | E(DIHE)=2231.024 E(IMPR)=84.380 E(VDW )=1609.010 E(ELEC)=-23081.449 | | E(HARM)=0.000 E(CDIH)=8.860 E(NCS )=0.000 E(NOE )=22.296 | | E(COUP)=0.000 E(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= 0.0002 ----------------------- | Etotal =-18285.785 grad(E)=0.368 E(BOND)=594.012 E(ANGL)=245.986 | | E(DIHE)=2231.017 E(IMPR)=84.416 E(VDW )=1608.958 E(ELEC)=-23081.346 | | E(HARM)=0.000 E(CDIH)=8.867 E(NCS )=0.000 E(NOE )=22.305 | | 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 | ------------------------------------------------------------------------------- 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. = 0.019, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe = $violations) EVALUATE: symbol $V_NOE set to 0.000000E+00 (real) X-PLOR> print threshold=0.5 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.5)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.5)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.5 = $violations) EVALUATE: symbol $V_NOE_0.5 set to 0.000000E+00 (real) X-PLOR> print threshold=0.4 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.4)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.4)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.4 = $violations) EVALUATE: symbol $V_NOE_0.4 set to 0.000000E+00 (real) X-PLOR> print threshold=0.3 noe NOEPRI: RMS diff. = 0.019, #(violat.> 0.3)= 0 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.3)= 0 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.3 = $violations) EVALUATE: symbol $V_NOE_0.3 set to 0.000000E+00 (real) X-PLOR> print threshold=0.2 noe ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ +++++++++++++++++++++++++++++++ CLASS NIL +++++++++++++++++++++++++++++++++++ for this class: SCALe= 50.000 AVERage=sum POTEntial=soft-square SQCOnstant= 1.000 SQEXponent= 2 SQOFfsets(+/-)= 0.000 0.000 SOEXponent= 1 RSWItch= 1.000 ASYMptote= 2.000 ========== spectrum 1 restraint 650 ========== set-i-atoms 89 ASP HB2 set-j-atoms 91 THR HN R= 4.469 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.239 E(NOE)= 2.859 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.737 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.287 E(NOE)= 4.116 NOEPRI: RMS diff. = 0.019, #(violat.> 0.2)= 2 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.2)= 2 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.2 = $violations) EVALUATE: symbol $V_NOE_0.2 set to 2.00000 (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 7 ========== set-i-atoms 8 GLN HN set-j-atoms 8 GLN HB1 R= 3.747 NOE= 0.00 (- 0.00/+ 3.64) Delta= -0.107 E(NOE)= 0.576 ========== spectrum 1 restraint 26 ========== set-i-atoms 15 SER HA set-j-atoms 17 LYS HN R= 3.682 NOE= 0.00 (- 0.00/+ 3.58) Delta= -0.102 E(NOE)= 0.521 ========== spectrum 1 restraint 70 ========== set-i-atoms 56 LYS HB2 set-j-atoms 57 ARG HN R= 4.081 NOE= 0.00 (- 0.00/+ 3.98) Delta= -0.101 E(NOE)= 0.509 ========== spectrum 1 restraint 80 ========== set-i-atoms 66 GLY HA1 set-j-atoms 68 GLU HN R= 4.143 NOE= 0.00 (- 0.00/+ 4.04) Delta= -0.103 E(NOE)= 0.533 ========== spectrum 1 restraint 85 ========== set-i-atoms 71 VAL HB set-j-atoms 72 LYS HN R= 3.745 NOE= 0.00 (- 0.00/+ 3.61) Delta= -0.135 E(NOE)= 0.912 ========== spectrum 1 restraint 176 ========== set-i-atoms 48 ARG HD2 set-j-atoms 49 SER HN R= 5.615 NOE= 0.00 (- 0.00/+ 5.50) Delta= -0.115 E(NOE)= 0.658 ========== spectrum 1 restraint 539 ========== set-i-atoms 36 PHE HN set-j-atoms 36 PHE HB1 R= 3.497 NOE= 0.00 (- 0.00/+ 3.36) Delta= -0.137 E(NOE)= 0.934 ========== spectrum 1 restraint 546 ========== set-i-atoms 39 THR HB set-j-atoms 40 VAL HN R= 3.639 NOE= 0.00 (- 0.00/+ 3.52) Delta= -0.119 E(NOE)= 0.713 ========== spectrum 1 restraint 552 ========== set-i-atoms 44 ASP HN set-j-atoms 94 VAL HN R= 4.505 NOE= 0.00 (- 0.00/+ 4.35) Delta= -0.155 E(NOE)= 1.200 ========== spectrum 1 restraint 602 ========== set-i-atoms 70 PHE HN set-j-atoms 73 ASP HN R= 4.412 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.182 E(NOE)= 1.654 ========== spectrum 1 restraint 650 ========== set-i-atoms 89 ASP HB2 set-j-atoms 91 THR HN R= 4.469 NOE= 0.00 (- 0.00/+ 4.23) Delta= -0.239 E(NOE)= 2.859 ========== spectrum 1 restraint 714 ========== set-i-atoms 60 LYS HD1 60 LYS HD2 set-j-atoms 62 PHE HN R= 6.497 NOE= 0.00 (- 0.00/+ 6.38) Delta= -0.117 E(NOE)= 0.683 ========== spectrum 1 restraint 798 ========== set-i-atoms 50 TRP HN set-j-atoms 50 TRP HD1 R= 4.737 NOE= 0.00 (- 0.00/+ 4.45) Delta= -0.287 E(NOE)= 4.116 NOEPRI: RMS diff. = 0.019, #(violat.> 0.1)= 13 of 1242 NOEs NOEPRI: RMS diff. class NIL = 0.019, #(viol.> 0.1)= 13 of 1242 NOEs X-PLOR> evaluate ($v_noe_0.1 = $violations) EVALUATE: symbol $V_NOE_0.1 set to 13.0000 (real) X-PLOR> evaluate ($rms_noe = $result) EVALUATE: symbol $RMS_NOE set to 0.189520E-01 (real) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih Total number of dihedral angle restraints= 141 overall scale = 200.0000 ======================================== 76 LEU N 76 LEU CA 76 LEU C 77 GLU N Dihedral= 55.184 Energy= 0.012 C= 1.000 Equil= 28.000 Delta= -6.184 Range= 21.000 Exponent= 2 Number of dihedral angle restraints= 141 Number of violations greater than 5.000: 1 RMS deviation= 1.016 X-PLOR> evaluate ($rms_cdih=$result) EVALUATE: symbol $RMS_CDIH set to 1.01597 (real) X-PLOR> evaluate ($v_cdih = $violations) EVALUATE: symbol $V_CDIH set to 1.00000 (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 $V_VEAN set to 0.000000E+00 (real) X-PLOR> X-PLOR> print thres=0.05 bonds (atom-i |atom-j ) dist. equil. delta energy const. ( 61 N | 61 CA ) 1.401 1.458 -0.057 0.822 250.000 ( 61 C | 62 N ) 1.274 1.329 -0.055 0.769 250.000 (atom-i |atom-j ) dist. equil. delta energy const. Number of violations greater 0.050: 2 RMS deviation= 0.019 X-PLOR> evaluate ($rms_bonds=$result) EVALUATE: symbol $RMS_BONDS set to 0.189433E-01 (real) X-PLOR> evaluate ($v_bonds = $violations) EVALUATE: symbol $V_BONDS set to 2.00000 (real) X-PLOR> print thres=5. angles (atom-i |atom-j |atom-k ) angle equil. delta energy const. ( 9 N | 9 CA | 9 C ) 105.920 111.140 -5.220 2.075 250.000 ( 17 CE | 17 NZ | 17 HZ3 ) 116.810 109.469 7.341 0.821 50.000 ( 48 N | 48 CA | 48 HA ) 102.838 108.051 -5.213 0.414 50.000 ( 48 N | 48 CA | 48 CB ) 115.979 110.476 5.503 2.306 250.000 ( 48 HA | 48 CA | 48 C ) 103.926 108.991 -5.065 0.391 50.000 ( 50 HN | 50 N | 50 CA ) 112.953 119.237 -6.284 0.601 50.000 ( 50 CG | 50 CD1 | 50 HD1 ) 118.436 124.504 -6.068 0.561 50.000 ( 61 N | 61 CA | 61 C ) 104.683 111.140 -6.456 3.174 250.000 ( 76 HA | 76 CA | 76 C ) 103.740 108.991 -5.252 0.420 50.000 ( 75 C | 76 N | 76 HN ) 112.226 119.249 -7.023 0.751 50.000 ( 77 C | 78 N | 78 HN ) 114.147 119.249 -5.101 0.396 50.000 ( 85 N | 85 CA | 85 C ) 104.592 111.140 -6.548 3.265 250.000 ( 88 N | 88 CA | 88 C ) 104.472 111.140 -6.667 3.385 250.000 ( 89 HB2 | 89 CB | 89 CG ) 116.324 108.588 7.736 0.912 50.000 (atom-i |atom-j |atom-k ) angle equil. delta energy const. Number of violations greater 5.000: 14 RMS deviation= 1.110 X-PLOR> evaluate ($rms_angles=$result) EVALUATE: symbol $RMS_ANGLES set to 1.10997 (real) X-PLOR> evaluate ($v_angles = $violations) EVALUATE: symbol $V_ANGLES set to 14.0000 (real) X-PLOR> print thres=5. impropers (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period ( 3 CA | 3 C | 4 N | 4 CA ) -174.400 180.000 -5.600 0.955 100.000 0 ( 6 CA | 6 C | 7 N | 7 CA ) 172.086 180.000 7.914 1.908 100.000 0 ( 7 CA | 7 C | 8 N | 8 CA ) -174.885 180.000 -5.115 0.797 100.000 0 ( 8 CA | 8 C | 9 N | 9 CA ) 173.435 180.000 6.565 1.313 100.000 0 ( 11 CA | 11 C | 12 N | 12 CA ) 171.123 180.000 8.877 2.400 100.000 0 ( 14 CA | 14 C | 15 N | 15 CA ) -174.348 180.000 -5.652 0.973 100.000 0 ( 20 CA | 20 C | 21 N | 21 CA ) -174.394 180.000 -5.606 0.957 100.000 0 ( 22 CA | 22 C | 23 N | 23 CA ) 174.840 180.000 5.160 0.811 100.000 0 ( 30 CA | 30 C | 31 N | 31 CA ) -174.346 180.000 -5.654 0.974 100.000 0 ( 36 CA | 36 C | 37 N | 37 CA ) 172.907 180.000 7.093 1.533 100.000 0 ( 38 CA | 38 C | 39 N | 39 CA ) -174.461 180.000 -5.539 0.935 100.000 0 ( 39 CA | 39 C | 40 N | 40 CA ) 174.581 180.000 5.419 0.895 100.000 0 ( 46 CA | 46 C | 47 N | 47 CA ) 172.588 180.000 7.412 1.674 100.000 0 ( 51 CA | 51 C | 52 N | 52 CA ) -171.645 180.000 -8.355 2.127 100.000 0 ( 59 CA | 59 C | 60 N | 60 CA ) -169.606 180.000 -10.394 3.291 100.000 0 ( 60 CA | 60 C | 61 N | 61 CA ) 173.090 180.000 6.910 1.455 100.000 0 ( 63 CA | 63 C | 64 N | 64 CA ) -172.212 180.000 -7.788 1.847 100.000 0 ( 75 CA | 75 C | 76 N | 76 CA ) 174.678 180.000 5.322 0.863 100.000 0 ( 77 CA | 77 C | 78 N | 78 CA ) -173.795 180.000 -6.205 1.173 100.000 0 ( 84 CA | 84 C | 85 N | 85 CA ) 174.113 180.000 5.887 1.056 100.000 0 ( 85 CA | 85 C | 86 N | 86 CA ) -166.420 180.000 -13.580 5.618 100.000 0 ( 87 CA | 87 C | 88 N | 88 CA ) 170.265 180.000 9.735 2.887 100.000 0 ( 88 CA | 88 C | 89 N | 89 CA ) -163.220 180.000 -16.780 8.577 100.000 0 ( 93 CA | 93 C | 94 N | 94 CA ) -174.236 180.000 -5.764 1.012 100.000 0 ( 94 CA | 94 C | 95 N | 95 CA ) 173.705 180.000 6.295 1.207 100.000 0 (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period Number of violations greater 5.000: 25 RMS deviation= 1.590 X-PLOR> evaluate ($rms_impropers=$result) EVALUATE: symbol $RMS_IMPROPERS set to 1.59024 (real) X-PLOR> evaluate ($v_impropers = $violations) EVALUATE: symbol $V_IMPROPERS set to 25.0000 (real) X-PLOR> X-PLOR> if ($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 true EVALUATE: symbol $ACCEPT set to 1.00000 (real) X-PLOR> if ($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 false X-PLOR> evaluate ( $label = "ACCEPTED" ) X-PLOR> exit main X-PLOR> else X-PLOR> evaluate ( $label = "NOT ACCEPTED" ) EVALUATE: symbol $LABEL set to "NOT ACCEPTED" (string) X-PLOR> evaluate ( $count = $count + 1 ) EVALUATE: symbol $COUNT set to 3.00000 (real) X-PLOR> end if X-PLOR> X-PLOR>end loop main X-PLOR>while ($count < $end_count ) loop main NEXTCD: condition evaluated as false X-PLOR> X-PLOR> evaluate ($accept = 0) X-PLOR> X-PLOR> ! since we do not use SHAKe, increase the water bond angle energy constant X-PLOR> parameter X-PLOR> angle (resn tip3) (resn tip3) (resn tip3) 500 TOKEN X-PLOR> end X-PLOR> X-PLOR> ! reduce improper and angle force constant for some atoms X-PLOR> evaluate ($kbonds = 1000) X-PLOR> evaluate ($kangle = 50) X-PLOR> evaluate ($kimpro = 5) X-PLOR> evaluate ($kchira = 5) X-PLOR> evaluate ($komega = 5) X-PLOR> parameter X-PLOR> angle (not resn tip3)(not resn tip3)(not resn tip3) $kangle TOKEN X-PLOR> improper (all)(all)(all)(all) $kimpro TOKEN TOKEN X-PLOR> end X-PLOR> X-PLOR> ! fix the protein for initial minimization X-PLOR> constraints fix (not resn tip3) end X-PLOR> minimize powell nstep=40 drop=100 end X-PLOR> X-PLOR> ! release protein and restrain harmonically X-PLOR> constraints fix (not all) end X-PLOR> vector do (refx=x) (all) X-PLOR> vector do (refy=y) (all) X-PLOR> vector do (refz=z) (all) X-PLOR> restraints harmonic X-PLOR> exponent = 2 X-PLOR> end X-PLOR> vector do (harmonic = 0) (all) X-PLOR> vector do (harmonic = 10) (not name h*) X-PLOR> vector do (harmonic = 20.0)(resname ANI and name OO) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Z ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name X ) X-PLOR> vector do (harmonic = 0.0) (resname ANI and name Y ) X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) X-PLOR> interaction ( resname ANI) ( resname ANI) X-PLOR> end X-PLOR> X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> minimize powell nstep=40 drop=10 end X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> X-PLOR> vector do (mass =50) (all) X-PLOR> vector do (mass=1000) (resname ani) X-PLOR> vector do (fbeta = 0) (all) X-PLOR> vector do (fbeta = 20. {1/ps} ) (not resn ani) X-PLOR> evaluate ($kharm = 50) X-PLOR> ! heat to 500 K 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, $kharm - 4)) X-PLOR> vector do (refx=x) (not resname ANI) X-PLOR> vector do (refy=y) (not resname ANI) X-PLOR> vector do (refz=z) (not resname ANI) X-PLOR> end loop heat X-PLOR> X-PLOR> X-PLOR> X-PLOR> ! refinement at high T: X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 3 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> vector do (harm = 0) (not resname ANI) X-PLOR> vector do (vx=maxwell($bath)) (all) X-PLOR> vector do (vy=maxwell($bath)) (all) X-PLOR> vector do (vz=maxwell($bath)) (all) X-PLOR> dynamics verlet X-PLOR> nstep=$mdsteps.hot timest=0.004 {ps} X-PLOR> tbath=$bath tcoupling = true X-PLOR> iasvel=current X-PLOR> nprint=50 X-PLOR> !trajectory=1xxx_hot.dat nsavc=5 X-PLOR> end X-PLOR> X-PLOR> constraints X-PLOR> interaction (not resname ANI) (not resname ANI) weights * 1 dihed 5 end X-PLOR> interaction ( resname ANI) ( resname ANI) weights * 1 end X-PLOR> end X-PLOR> X-PLOR> X-PLOR> ! cool X-PLOR> evaluate ($bath = 500) X-PLOR> while ($bath >= 25) loop cool 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 = $bath - 25) X-PLOR> end loop cool X-PLOR> X-PLOR> X-PLOR> !final minimization: X-PLOR> mini powell nstep 200 end X-PLOR> X-PLOR> {*==========================================================================*} X-PLOR> {*======================= CHECK RESTRAINT VIOLATIONS =======================*} X-PLOR> {*==========================================================================*} X-PLOR> X-PLOR> print threshold=$accept.noe noe X-PLOR> evaluate ($v_noe = $violations) X-PLOR> print threshold=0.5 noe X-PLOR> evaluate ($v_noe_0.5 = $violations) X-PLOR> print threshold=0.4 noe X-PLOR> evaluate ($v_noe_0.4 = $violations) X-PLOR> print threshold=0.3 noe X-PLOR> evaluate ($v_noe_0.3 = $violations) X-PLOR> print threshold=0.2 noe X-PLOR> evaluate ($v_noe_0.2 = $violations) X-PLOR> print threshold=0.1 noe X-PLOR> evaluate ($v_noe_0.1 = $violations) X-PLOR> evaluate ($rms_noe = $result) X-PLOR> X-PLOR> print threshold=$accept.cdih cdih X-PLOR> evaluate ($rms_cdih=$result) X-PLOR> evaluate ($v_cdih = $violations) X-PLOR> X-PLOR> coupl print thres = $accept.coup class c1 end X-PLOR> evaluate ($rms_coup = $result) X-PLOR> evaluate ($v_coup = $violations) X-PLOR> X-PLOR> sani print threshold = $accept.sani class rdc1 end X-PLOR> evaluate ($rms_sani = $result) X-PLOR> evaluate ($v_sani = $violations) X-PLOR> X-PLOR> vean print threshold = $accept.vean class vea1 end X-PLOR> evaluate( $rms_vean = $result) X-PLOR> evaluate( $v_vean = $violations) X-PLOR> X-PLOR> print thres=0.05 bonds X-PLOR> evaluate ($rms_bonds=$result) X-PLOR> evaluate ($v_bonds = $violations) X-PLOR> print thres=5. angles X-PLOR> evaluate ($rms_angles=$result) X-PLOR> evaluate ($v_angles = $violations) X-PLOR> print thres=5. impropers X-PLOR> evaluate ($rms_impropers=$result) X-PLOR> evaluate ($v_impropers = $violations) X-PLOR> X-PLOR> if ($v_noe > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_cdih > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_coup > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_sani > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> if ($v_vean > 0) then evaluate ( $accept=$accept + 1 ) end if X-PLOR> X-PLOR> if ($accept = 0 ) then X-PLOR> evaluate ( $label = "ACCEPTED" ) 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: 1677 atoms have been selected out of 4989 SELRPN> (not resname TIP* and not resname ANI) SELRPN: 1677 atoms have been selected out of 4989 CONS>end X-PLOR> X-PLOR>energy end NBONDS: generating intra-molecular exclusion list with mode= 5 MAKINB: mode 5 found 9397 exclusions, 4287 interactions(1-4) and 5110 GB exclusions NBONDS: found 179176 intra-atom interactions --------------- cycle= 1 -------------------------------------------------- | Etotal =-3433.399 grad(E)=2.662 E(BOND)=52.937 E(ANGL)=202.550 | | E(DIHE)=446.203 E(IMPR)=84.416 E(VDW )=-498.751 E(ELEC)=-3751.926 | | E(HARM)=0.000 E(CDIH)=8.867 E(NCS )=0.000 E(NOE )=22.305 | | 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 | ------------------------------------------------------------------------------- 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: 1677 atoms have been selected out of 4989 ASSFIL: file /u/volkman/at1g16640/9valid/7e/refined_input/refined_13.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= 4989 current= 0 HEAP: maximum use= 2535651 current use= 822672 X-PLOR: total CPU time= 2904.2599 s X-PLOR: entry time at 00:05:28 27-Dec-04 X-PLOR: exit time at 00:53:53 27-Dec-04